FAIRMol

OHD_MAC_16

ID 2389

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (30)
2D structure

SMILES: OCCCOc1cccc(Nc2[nH+]cnc3/c(=N/[NH+]=C/c4ccc(O)c(O)c4)nc[nH]c23)c1

Formula: C22H23N7O4+2 | MW: 449.47100000000006

LogP: -0.2965999999999997 | TPSA: 163.98999999999998

HBA/HBD: 8/6 | RotB: 8

InChIKey: FWFWBVDCHGIASG-LUOAPIJWSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond donor Clear highlight

Bio motif

Catechol ATP mimic pyrimidine ×2 H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×7 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Alcohol Phenol ×2 Aryl ether Ether

Ring system

Benzene ×2 Pyrimidine ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.813471-
DOCK_BASE_INTER_RANK-0.766228-
DOCK_BASE_INTER_RANK-0.706094-
DOCK_BASE_INTER_RANK-0.653009-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK10.966539-
DOCK_FINAL_RANK6.216670-
DOCK_FINAL_RANK6.189552-
DOCK_FINAL_RANK5.040984-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA2831-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL531-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA2441-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:GLU751-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:SER761-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.669655-
DOCK_MAX_CLASH_OVERLAP0.659884-
DOCK_MAX_CLASH_OVERLAP0.661659-
DOCK_MAX_CLASH_OVERLAP0.694102-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT7-
DOCK_PRE_RANK8.246908-
DOCK_PRE_RANK4.457661-
DOCK_PRE_RANK4.146379-
DOCK_PRE_RANK3.333098-
DOCK_PRIMARY_POSE_ID26534-
DOCK_PRIMARY_POSE_ID29375-
DOCK_PRIMARY_POSE_ID33862-
DOCK_PRIMARY_POSE_ID43691-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ALA90;A:ARG154;A:ARG277;A:ASN112;A:ASP332;A:ASP88;A:GLU274;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PRO113;A:PRO275;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG22;A:ARG242;A:ARG337;A:ARG50;A:ASN20;A:ASP243;A:ASP385;A:ASP44;A:ASP47;A:LYS51;A:SER282;A:THR21;A:THR241-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA244;B:ALA77;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:GLU75;B:GLY246;B:GLY85;B:LEU73;B:LYS211;B:MET70;B:PHE83;B:SER76;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN22;A:CYS52;A:GLU18;A:GLY49;A:GLY50;A:ILE106;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDC(=[NH+]N=c1nc[nH]c2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]N=c1[nH]cnc2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]N=c1[nH]cnc2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]N=c1[nH]cnc2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCORE-13.945600-
DOCK_SCORE-21.939600-
DOCK_SCORE-20.859800-
DOCK_SCORE-18.034400-
DOCK_SCORE_INTER-26.844500-
DOCK_SCORE_INTER-25.285500-
DOCK_SCORE_INTER-23.301100-
DOCK_SCORE_INTER-21.549300-
DOCK_SCORE_INTER_KCAL-6.411701-
DOCK_SCORE_INTER_KCAL-6.039341-
DOCK_SCORE_INTER_KCAL-5.565375-
DOCK_SCORE_INTER_KCAL-5.146964-
DOCK_SCORE_INTER_NORM-0.813471-
DOCK_SCORE_INTER_NORM-0.766228-
DOCK_SCORE_INTER_NORM-0.706094-
DOCK_SCORE_INTER_NORM-0.653009-
DOCK_SCORE_INTRA12.898900-
DOCK_SCORE_INTRA3.345960-
DOCK_SCORE_INTRA2.441300-
DOCK_SCORE_INTRA3.514910-
DOCK_SCORE_INTRA_KCAL3.080851-
DOCK_SCORE_INTRA_KCAL0.799169-
DOCK_SCORE_INTRA_KCAL0.583095-
DOCK_SCORE_INTRA_KCAL0.839522-
DOCK_SCORE_INTRA_NORM0.390876-
DOCK_SCORE_INTRA_NORM0.101393-
DOCK_SCORE_INTRA_NORM0.073979-
DOCK_SCORE_INTRA_NORM0.106512-
DOCK_SCORE_KCAL-3.330851-
DOCK_SCORE_KCAL-5.240186-
DOCK_SCORE_KCAL-4.982280-
DOCK_SCORE_KCAL-4.307444-
DOCK_SCORE_NORM-0.422594-
DOCK_SCORE_NORM-0.664836-
DOCK_SCORE_NORM-0.632115-
DOCK_SCORE_NORM-0.546497-
DOCK_SCORE_RESTR0.000000-
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_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
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_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC22H23N7O4+2-
DOCK_SOURCE_FORMULAC22H23N7O4+2-
DOCK_SOURCE_FORMULAC22H23N7O4+2-
DOCK_SOURCE_FORMULAC22H23N7O4+2-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP-0.296600-
DOCK_SOURCE_LOGP-0.296600-
DOCK_SOURCE_LOGP-0.296600-
DOCK_SOURCE_LOGP-0.296600-
DOCK_SOURCE_MW449.471000-
DOCK_SOURCE_MW449.471000-
DOCK_SOURCE_MW449.471000-
DOCK_SOURCE_MW449.471000-
DOCK_SOURCE_NAMEOHD_MAC_16-
DOCK_SOURCE_NAMEOHD_MAC_16-
DOCK_SOURCE_NAMEOHD_MAC_16-
DOCK_SOURCE_NAMEOHD_MAC_16-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA163.990000-
DOCK_SOURCE_TPSA163.990000-
DOCK_SOURCE_TPSA163.990000-
DOCK_SOURCE_TPSA163.990000-
DOCK_STRAIN_DELTA57.327172-
DOCK_STRAIN_DELTA41.316818-
DOCK_STRAIN_DELTA46.052885-
DOCK_STRAIN_DELTA40.464772-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT13-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT18-
EXACT_MASS449.18005505618004Da
FORMULAC22H23N7O4+2-
HBA8-
HBD6-
LOGP-0.2965999999999997-
MOL_WEIGHT449.47100000000006g/mol
QED_SCORE0.09305380258161594-
ROTATABLE_BONDS8-
TPSA163.98999999999998A^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
T18 T18 dockmulti_91311c650f2e_T18 7
native pose available
 5.040984291239296 -18.0344 8 0.62 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 7
native pose available
 6.189551803218144 -20.8598 9 0.69 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 8
native pose available
 6.216670006992063 -21.9396 7 0.47 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 8
native pose available
 10.966538654365081 -13.9456 16 0.84 - Best pose
T18 — T18 7 poses · report dockmulti_91311c650f2e_T18
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
1604 5.040984291239296 -0.653009 -18.0344 5 13 8 0.62 - - - - no geometry warning; 15 clashes; 2 protein contact clashes; high strain Δ 40.5 Open pose
1603 6.21868200669387 -0.74205 -20.8359 6 16 10 0.77 - - - - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 46.3 Open pose
1605 7.830996648257762 -0.543896 -11.9328 5 11 8 0.62 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 30.7 Open pose
1602 8.579319456241684 -0.555576 -8.59392 7 15 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 36.4 Open pose
1608 8.876648584758804 -0.647152 -17.1909 6 15 8 0.62 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 38.3 Open pose
1607 8.93976088653827 -0.405762 -6.70806 7 17 8 0.62 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 44.8 Open pose
1606 10.228935814807883 -0.672609 -18.856 6 16 9 0.69 - - - - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 22.1 Open pose
T15 — T15 7 poses · report dockmulti_91311c650f2e_T15
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
3020 6.189551803218144 -0.706094 -20.8598 5 17 9 0.69 - - - - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 46.1 Open pose
3018 7.569085532546227 -0.650891 -10.2305 9 18 12 0.92 - - - - no geometry warning; 16 clashes; 11 protein contact clashes; high strain Δ 37.4 Open pose
3024 7.648584517742394 -0.564428 -11.854 6 12 10 0.77 - - - - no geometry warning; 14 clashes; 10 protein contact clashes; high strain Δ 47.0 Open pose
3021 6.994668640292617 -0.586895 -13.4384 9 15 8 0.62 - - - - yes excluded; hard geometry fail; 1 severe clash; 8 protein contact clashes; high strain Δ 32.4 Open pose
3022 8.253335381604183 -0.633684 -13.5761 9 13 7 0.54 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 33.1 Open pose
3019 8.345527361784388 -0.663962 -12.3976 5 19 12 0.92 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 43.0 Open pose
3023 9.63942911789878 -0.65401 -10.7845 4 17 12 0.92 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 48.1 Open pose
T14 — T14 8 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
1354 6.216670006992063 -0.766228 -21.9396 10 14 7 0.47 0.17 0.20 0.20 - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 41.3 Open pose
1356 7.099629711282056 -0.495388 -10.7289 7 12 7 0.47 0.17 0.40 0.60 - no geometry warning; 15 clashes; 11 protein contact clashes; high strain Δ 31.4 Open pose
1358 7.2328834354940685 -0.742156 -20.4387 11 11 7 0.47 0.33 0.40 0.60 - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 39.9 Open pose
1353 7.723949920247011 -0.572412 -8.03775 8 12 8 0.53 0.17 0.20 0.40 - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 60.9 Open pose
1359 11.312888601219015 -0.530914 -16.7507 7 13 6 0.40 0.17 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 40.3 Open pose
1352 11.493841146348313 -0.652189 -9.4251 7 16 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 46.7 Open pose
1355 11.842552682044085 -0.672917 -17.2745 13 17 9 0.60 0.17 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 38.3 Open pose
1357 12.152614739341846 -0.502382 -8.53204 10 11 7 0.47 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 45.2 Open pose
T13 — T13 8 poses · report dockmulti_91311c650f2e_T13
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
1085 10.966538654365081 -0.813471 -13.9456 14 21 16 0.84 0.33 0.57 0.57 - no geometry warning; 18 clashes; 18 protein contact clashes; high strain Δ 57.3 Open pose
1088 10.324459749952634 -0.771993 -20.8394 12 23 13 0.68 0.44 0.43 0.43 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 42.7 Open pose
1086 10.331740848275095 -0.78253 -17.4784 14 23 13 0.68 0.44 0.43 0.43 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 37.1 Open pose
1089 10.395687734418793 -0.829229 -25.3909 16 23 15 0.79 0.56 0.71 0.71 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 33.9 Open pose
1083 10.789555737798317 -0.889095 -22.7113 15 24 15 0.79 0.56 0.57 0.57 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 41.5 Open pose
1082 11.814749412390697 -0.670836 -17.2983 15 21 16 0.84 0.67 0.71 0.71 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 32.5 Open pose
1084 12.030651857692067 -0.952554 -25.4105 11 20 15 0.79 0.33 0.43 0.43 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 64.3 Open pose
1087 12.793299282647178 -0.717631 -15.2575 16 22 16 0.84 0.89 0.86 0.86 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 45.7 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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