FAIRMol

OSA_Lib_43

ID 642

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (56)
2D structure

SMILES: O=C(C[N@H+]1CC[C@H](O)CC1)O[C@H]1C[C@]2([NH+]3CCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2

Formula: C31H42N2O3+2 | MW: 490.68800000000016

LogP: 1.7366000000000026 | TPSA: 55.41

HBA/HBD: 3/3 | RotB: 6

InChIKey: HGRFZFDCIBEZJL-YBDRYRLPSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Ester Alcohol Ether

Ring system

Benzene ×2 Piperidine Pyrrolidine Cyclohexane ×3 Pipecolinyl ring
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.613242-
DOCK_BASE_INTER_RANK-0.507317-
DOCK_BASE_INTER_RANK-0.373154-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK5.438724-
DOCK_FINAL_RANK5.779813-
DOCK_FINAL_RANK5.199885-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3501-
DOCK_IFP::A:LEU3721-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO3731-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR3701-
DOCK_IFP::A:TYR3711-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.743235-
DOCK_MAX_CLASH_OVERLAP0.743202-
DOCK_MAX_CLASH_OVERLAP0.743229-
DOCK_POSE_COUNT24-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK4.678874-
DOCK_PRE_RANK4.918446-
DOCK_PRE_RANK4.451410-
DOCK_PRIMARY_POSE_ID4131-
DOCK_PRIMARY_POSE_ID21134-
DOCK_PRIMARY_POSE_ID28746-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR83;A:TRP47;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU339;A:LEU350;A:LEU372;A:LEU382;A:PRO340;A:PRO344;A:PRO373;A:TYR370;A:TYR371-
DOCK_SCAFFOLDO=C(C[NH+]1CCCCC1)OC1CC2([NH+]3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCAFFOLDO=C(C[NH+]1CCCCC1)OC1CC2([NH+]3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCAFFOLDO=C(C[NH+]1CCCCC1)OC1CC2([NH+]3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-17.840200-
DOCK_SCORE-17.579600-
DOCK_SCORE-11.760300-
DOCK_SCORE_INTER-22.076700-
DOCK_SCORE_INTER-18.263400-
DOCK_SCORE_INTER-13.433500-
DOCK_SCORE_INTER_KCAL-5.272931-
DOCK_SCORE_INTER_KCAL-4.362140-
DOCK_SCORE_INTER_KCAL-3.208538-
DOCK_SCORE_INTER_NORM-0.613242-
DOCK_SCORE_INTER_NORM-0.507317-
DOCK_SCORE_INTER_NORM-0.373154-
DOCK_SCORE_INTRA4.236490-
DOCK_SCORE_INTRA0.683773-
DOCK_SCORE_INTRA1.673230-
DOCK_SCORE_INTRA_KCAL1.011869-
DOCK_SCORE_INTRA_KCAL0.163316-
DOCK_SCORE_INTRA_KCAL0.399644-
DOCK_SCORE_INTRA_NORM0.117680-
DOCK_SCORE_INTRA_NORM0.018994-
DOCK_SCORE_INTRA_NORM0.046479-
DOCK_SCORE_KCAL-4.261060-
DOCK_SCORE_KCAL-4.198817-
DOCK_SCORE_KCAL-2.808901-
DOCK_SCORE_NORM-0.495561-
DOCK_SCORE_NORM-0.488324-
DOCK_SCORE_NORM-0.326675-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FORMULAC31H42N2O3+2-
DOCK_SOURCE_FORMULAC31H42N2O3+2-
DOCK_SOURCE_FORMULAC31H42N2O3+2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP1.736600-
DOCK_SOURCE_LOGP1.736600-
DOCK_SOURCE_LOGP1.736600-
DOCK_SOURCE_MW490.688000-
DOCK_SOURCE_MW490.688000-
DOCK_SOURCE_MW490.688000-
DOCK_SOURCE_NAMEOSA_Lib_43-
DOCK_SOURCE_NAMEOSA_Lib_43-
DOCK_SOURCE_NAMEOSA_Lib_43-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA55.410000-
DOCK_SOURCE_TPSA55.410000-
DOCK_SOURCE_TPSA55.410000-
DOCK_STRAIN_DELTA24.664175-
DOCK_STRAIN_DELTA26.356129-
DOCK_STRAIN_DELTA24.474592-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT11-
DOCK_TARGETT14-
EXACT_MASS490.31844604418Da
FORMULAC31H42N2O3+2-
HBA3-
HBD3-
LOGP1.7366000000000026-
MOL_WEIGHT490.68800000000016g/mol
QED_SCORE0.541028582079157-
ROTATABLE_BONDS6-
TPSA55.41A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T14 T14 dockmulti_91311c650f2e_T14 16
native pose available
 5.199885171737721 -11.7603 8 0.53 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 24
native pose available
 5.438724231327866 -17.8402 13 0.65 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 16
native pose available
 5.779813374236834 -17.5796 13 0.72 - Best pose
T14 — T14 16 poses · report dockmulti_91311c650f2e_T14
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
725 5.199885171737721 -0.373154 -11.7603 2 15 8 0.53 0.00 0.00 0.00 - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 24.5 Open pose
723 5.695403228454068 -0.48202 -11.8762 5 10 7 0.47 0.00 0.40 0.40 - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 40.3 Open pose
721 6.510682654594804 -0.374439 -14.4296 2 14 9 0.60 0.17 0.20 0.20 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 33.1 Open pose
732 55.509814002780686 -0.445583 -15.1562 4 12 8 0.53 0.17 0.20 0.40 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
726 55.82624142422725 -0.544834 -17.1273 5 16 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
735 56.033940821903826 -0.512937 -16.6195 2 12 8 0.53 0.17 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
736 56.15690983372645 -0.531885 -15.6928 4 11 8 0.53 0.17 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
727 56.57152165724404 -0.495203 -16.4483 4 15 9 0.60 0.17 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
730 56.63752702801069 -0.461127 -12.0861 3 11 8 0.53 0.17 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
731 57.314009543389886 -0.519995 -16.3468 3 12 7 0.47 0.00 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
722 57.37494547872849 -0.469582 -16.0651 2 17 8 0.53 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
728 57.7928563403071 -0.50665 -15.4666 3 14 9 0.60 0.00 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
724 58.042435412022456 -0.438091 -10.5396 3 11 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
729 58.191732226554755 -0.440114 -9.83591 3 10 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
733 59.002846100583334 -0.563769 -16.8478 4 13 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
734 59.460376526810194 -0.537622 -16.7143 4 13 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
T03 — T03 24 poses · report dockmulti_91311c650f2e_T03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
813 5.438724231327866 -0.613242 -17.8402 1 17 13 0.65 0.14 0.20 0.20 - no geometry warning; 19 clashes; 4 protein contact clashes; high strain Δ 24.7 Open pose
810 6.071782156386927 -0.635258 -16.9639 3 17 16 0.80 0.43 0.60 0.60 - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 33.5 Open pose
817 6.138229816692879 -0.603963 -13.4544 1 17 17 0.85 0.14 0.20 0.20 - no geometry warning; 17 clashes; 4 protein contact clashes; high strain Δ 44.2 Open pose
829 6.188492676857888 -0.692845 -24.9088 2 19 17 0.85 0.00 0.00 0.00 - no geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 28.0 Open pose
832 6.3110502613069 -0.610485 -21.7531 2 15 13 0.65 0.14 0.20 0.20 - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 31.4 Open pose
824 55.03577249093066 -0.656758 -22.8915 1 15 13 0.65 0.00 0.00 0.00 - no geometry warning; 16 clashes; 7 protein contact clashes Open pose
814 55.27974486958857 -0.705705 -24.2204 2 17 13 0.65 0.29 0.20 0.20 - no geometry warning; 18 clashes; 7 protein contact clashes Open pose
822 55.358303497511955 -0.709666 -22.4297 3 18 14 0.70 0.29 0.20 0.20 - no geometry warning; 19 clashes; 7 protein contact clashes Open pose
816 55.39732143466571 -0.601715 -14.7845 2 14 13 0.65 0.00 0.00 0.00 - no geometry warning; 17 clashes; 8 protein contact clashes Open pose
823 56.245860078715694 -0.643961 -22.6062 2 16 13 0.65 0.29 0.20 0.20 - no geometry warning; 19 clashes; 10 protein contact clashes Open pose
827 6.753989161066888 -0.763512 -27.1071 4 20 18 0.90 0.43 0.60 0.60 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 22.9 Open pose
815 55.8151728838121 -0.666318 -24.5877 2 17 13 0.65 0.29 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
809 55.884853218744134 -0.712385 -21.9714 3 18 17 0.85 0.43 0.60 0.60 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
821 55.91760706468468 -0.688925 -18.6027 2 18 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
811 56.272050947894876 -0.703589 -14.4132 4 18 16 0.80 0.43 0.60 0.60 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
831 56.72188223439526 -0.617275 -7.48477 1 16 15 0.75 0.14 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
830 57.158894875502995 -0.686879 -23.4326 5 18 15 0.75 0.43 0.60 0.60 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
826 57.5399059241514 -0.73814 -13.1352 4 19 15 0.75 0.43 0.60 0.60 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
820 57.63629711858755 -0.659707 -20.6912 0 15 13 0.65 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
818 57.825021263165006 -0.63386 -16.1063 2 13 10 0.50 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
819 58.30916741085935 -0.703206 -19.838 1 20 16 0.80 0.14 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
828 59.88941444782486 -0.633467 -18.4391 2 18 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
825 59.93161040595322 -0.700894 -21.6618 4 21 15 0.75 0.43 0.60 0.60 - yes excluded; geometry warning; 20 clashes; 2 protein clashes Open pose
812 60.27085877012976 -0.67077 -23.4406 2 19 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
T11 — T11 16 poses · report dockmulti_91311c650f2e_T11
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
618 5.779813374236834 -0.507317 -17.5796 3 13 13 0.72 0.40 0.40 0.75 - no geometry warning; 18 clashes; 5 protein contact clashes; high strain Δ 26.4 Open pose
628 5.88661790051481 -0.445314 -15.2601 1 12 12 0.67 0.00 0.20 0.25 - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 34.2 Open pose
620 6.76614321635318 -0.408022 -12.4639 3 12 12 0.67 0.20 0.20 0.25 - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 43.7 Open pose
615 55.387057998275594 -0.458053 -12.8361 2 12 12 0.67 0.20 0.20 0.25 - no geometry warning; 19 clashes; 6 protein contact clashes Open pose
626 56.687903728124695 -0.578336 -10.0774 2 16 9 0.50 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
617 57.039624301924675 -0.492991 -18.7104 1 14 13 0.72 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
627 57.17316114486377 -0.495594 -14.5016 3 12 12 0.67 0.20 0.20 0.25 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
629 57.18042319281949 -0.52033 -19.2153 6 12 11 0.61 0.80 0.80 0.75 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
625 57.623684632372495 -0.529004 -13.5881 1 13 13 0.72 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
624 57.73854054201422 -0.585526 -19.5347 7 10 10 0.56 0.80 0.80 0.75 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
622 58.58757294992907 -0.508848 -16.5846 3 12 12 0.67 0.20 0.20 0.25 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
616 58.66803904314661 -0.701244 -14.3967 4 12 12 0.67 0.40 0.40 0.50 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
623 59.58379506226615 -0.52905 -17.777 3 12 12 0.67 0.20 0.20 0.25 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
619 60.63469808226914 -0.519981 -18.5032 3 12 12 0.67 0.20 0.20 0.25 - yes excluded; geometry warning; 16 clashes; 3 protein clashes Open pose
614 60.72631531866858 -0.529667 -15.7272 3 13 11 0.61 0.40 0.40 0.50 - yes excluded; geometry warning; 15 clashes; 4 protein clashes Open pose
621 61.435183854339286 -0.491928 -12.9227 5 13 13 0.72 0.40 0.40 0.75 - yes excluded; geometry warning; 14 clashes; 3 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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⚗ AI Structural Analysis

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