FAIRMol

KB_chagas_124

ID 1798

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: OC[C@H]1O[C@@H](c2n[nH]c3c(O)ncnc23)[C@H](O)[C@@H]1O

Formula: C10H12N4O5 | MW: 268.22900000000004

LogP: -1.7875000000000003 | TPSA: 144.61

HBA/HBD: 8/5 | RotB: 2

InChIKey: MTCJZZBQNCXKAP-KSYZLYKTSA-N

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

ATP mimic pyrimidine Nucleoside sugar H-bond acceptor N ×4 H-bond acceptor O H-bond donor ×5 Polyol

Functional group

Alcohol ×3 Phenol Ether

Ring system

Pyrazole Pyrimidine Tetrahydrofuran

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.319740-
DOCK_BASE_INTER_RANK-1.781790-
DOCK_BASE_INTER_RANK-1.636350-
DOCK_BASE_INTER_RANK-1.636740-
DOCK_BASE_INTER_RANK-0.996377-
DOCK_BASE_INTER_RANK-1.408990-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT8.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK1.395113-
DOCK_FINAL_RANK0.904190-
DOCK_FINAL_RANK1.840570-
DOCK_FINAL_RANK-0.587938-
DOCK_FINAL_RANK1.611441-
DOCK_FINAL_RANK3.988375-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
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_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS4011-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR971-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::C:ARG2221-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:GLY1971-
DOCK_IFP::C:LEU2271-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE2301-
DOCK_IFP::C:TYR2211-
DOCK_IFP::D:ARG2871-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.729184-
DOCK_MAX_CLASH_OVERLAP0.688715-
DOCK_MAX_CLASH_OVERLAP0.729251-
DOCK_MAX_CLASH_OVERLAP0.717101-
DOCK_MAX_CLASH_OVERLAP0.688717-
DOCK_MAX_CLASH_OVERLAP0.729223-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.342819-
DOCK_PRE_RANK0.877423-
DOCK_PRE_RANK1.809787-
DOCK_PRE_RANK-0.617285-
DOCK_PRE_RANK1.573249-
DOCK_PRE_RANK3.954646-
DOCK_PRIMARY_POSE_ID2117-
DOCK_PRIMARY_POSE_ID2830-
DOCK_PRIMARY_POSE_ID7568-
DOCK_PRIMARY_POSE_ID12327-
DOCK_PRIMARY_POSE_ID13062-
DOCK_PRIMARY_POSE_ID13675-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:MET183;A:NDP302;A:PHE113;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ASN106;A:HIS105;A:MET101;A:TYR97;B:ARG116;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSC:ARG222;C:ARG228;C:GLY197;C:LEU227;C:NDP800;C:PHE198;C:PHE230;C:TYR221-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS401;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:SER464;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ASP10;B:GLY70;B:GLY74;B:HIS11;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1ncc2[nH]nc(C3CCCO3)c2n1-
DOCK_SCAFFOLDO=c1[nH]cnc2c(C3CCCO3)n[nH]c12-
DOCK_SCAFFOLDc1ncc2[nH]nc(C3CCCO3)c2n1-
DOCK_SCAFFOLDO=c1nc[nH]c2c(C3CCCO3)n[nH]c12-
DOCK_SCAFFOLDO=c1[nH]cnc2c(C3CCCO3)n[nH]c12-
DOCK_SCAFFOLDc1ncc2[nH]nc(C3CCCO3)c2n1-
DOCK_SCORE-22.398200-
DOCK_SCORE-33.775700-
DOCK_SCORE-29.027400-
DOCK_SCORE-28.670400-
DOCK_SCORE-18.131200-
DOCK_SCORE-25.962200-
DOCK_SCORE_INTER-25.075100-
DOCK_SCORE_INTER-33.854000-
DOCK_SCORE_INTER-31.090700-
DOCK_SCORE_INTER-31.098000-
DOCK_SCORE_INTER-18.931200-
DOCK_SCORE_INTER-26.770800-
DOCK_SCORE_INTER_KCAL-5.989087-
DOCK_SCORE_INTER_KCAL-8.085892-
DOCK_SCORE_INTER_KCAL-7.425889-
DOCK_SCORE_INTER_KCAL-7.427633-
DOCK_SCORE_INTER_KCAL-4.521641-
DOCK_SCORE_INTER_KCAL-6.394098-
DOCK_SCORE_INTER_NORM-1.319740-
DOCK_SCORE_INTER_NORM-1.781790-
DOCK_SCORE_INTER_NORM-1.636350-
DOCK_SCORE_INTER_NORM-1.636740-
DOCK_SCORE_INTER_NORM-0.996377-
DOCK_SCORE_INTER_NORM-1.408990-
DOCK_SCORE_INTRA2.644650-
DOCK_SCORE_INTRA0.078329-
DOCK_SCORE_INTRA2.063330-
DOCK_SCORE_INTRA2.427530-
DOCK_SCORE_INTRA0.799942-
DOCK_SCORE_INTRA0.808535-
DOCK_SCORE_INTRA_KCAL0.631664-
DOCK_SCORE_INTRA_KCAL0.018709-
DOCK_SCORE_INTRA_KCAL0.492818-
DOCK_SCORE_INTRA_KCAL0.579806-
DOCK_SCORE_INTRA_KCAL0.191063-
DOCK_SCORE_INTRA_KCAL0.193115-
DOCK_SCORE_INTRA_NORM0.139192-
DOCK_SCORE_INTRA_NORM0.004123-
DOCK_SCORE_INTRA_NORM0.108596-
DOCK_SCORE_INTRA_NORM0.127765-
DOCK_SCORE_INTRA_NORM0.042102-
DOCK_SCORE_INTRA_NORM0.042554-
DOCK_SCORE_KCAL-5.349720-
DOCK_SCORE_KCAL-8.067191-
DOCK_SCORE_KCAL-6.933078-
DOCK_SCORE_KCAL-6.847810-
DOCK_SCORE_KCAL-4.330565-
DOCK_SCORE_KCAL-6.200968-
DOCK_SCORE_NORM-1.178850-
DOCK_SCORE_NORM-1.777670-
DOCK_SCORE_NORM-1.527760-
DOCK_SCORE_NORM-1.508970-
DOCK_SCORE_NORM-0.954274-
DOCK_SCORE_NORM-1.366430-
DOCK_SCORE_RESTR0.032291-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.001700-
DOCK_SCORE_RESTR_NORM0.000000-
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_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_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC10H12N4O5-
DOCK_SOURCE_FORMULAC10H12N4O5-
DOCK_SOURCE_FORMULAC10H12N4O5-
DOCK_SOURCE_FORMULAC10H12N4O5-
DOCK_SOURCE_FORMULAC10H12N4O5-
DOCK_SOURCE_FORMULAC10H12N4O5-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_LOGP-1.787500-
DOCK_SOURCE_LOGP-2.199800-
DOCK_SOURCE_LOGP-1.787500-
DOCK_SOURCE_LOGP-2.199800-
DOCK_SOURCE_LOGP-2.199800-
DOCK_SOURCE_LOGP-1.787500-
DOCK_SOURCE_MW268.229000-
DOCK_SOURCE_MW268.229000-
DOCK_SOURCE_MW268.229000-
DOCK_SOURCE_MW268.229000-
DOCK_SOURCE_MW268.229000-
DOCK_SOURCE_MW268.229000-
DOCK_SOURCE_NAMEKB_chagas_124-
DOCK_SOURCE_NAMEKB_chagas_124-
DOCK_SOURCE_NAMEKB_chagas_124-
DOCK_SOURCE_NAMEKB_chagas_124-
DOCK_SOURCE_NAMEKB_chagas_124-
DOCK_SOURCE_NAMEKB_chagas_124-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA144.610000-
DOCK_SOURCE_TPSA144.350000-
DOCK_SOURCE_TPSA144.610000-
DOCK_SOURCE_TPSA144.350000-
DOCK_SOURCE_TPSA144.350000-
DOCK_SOURCE_TPSA144.610000-
DOCK_STRAIN_DELTA35.886768-
DOCK_STRAIN_DELTA21.321038-
DOCK_STRAIN_DELTA24.064069-
DOCK_STRAIN_DELTA23.112922-
DOCK_STRAIN_DELTA28.563778-
DOCK_STRAIN_DELTA25.927436-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
DOCK_TARGETT05-
DOCK_TARGETT12-
DOCK_TARGETT19-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS268.08076948400003Da
FORMULAC10H12N4O5-
HBA8-
HBD5-
LOGP-1.7875000000000003-
MOL_WEIGHT268.22900000000004g/mol
QED_SCORE0.4292731458376353-
ROTATABLE_BONDS2-
TPSA144.61A^2

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
T19 T19 selection_import_t19 1
native pose available
 -0.5879377610528022 -28.6704 7 0.26 - Best pose
T05 T05 selection_import_t05 1
native pose available
 0.9041903580328218 -33.7757 8 0.47 - Best pose
T04 T04 selection_import_t04 1
native pose available
 1.3951132055642954 -22.3982 10 0.53 - Best pose
T20 T20 selection_import_t20 1
native pose available
 1.6114407945426672 -18.1312 6 0.75 - Best pose
T12 T12 selection_import_t12 1
native pose available
 1.8405702221899884 -29.0274 11 0.69 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.98837453237915 -25.9622 12 0.86 - Best pose
T19 — T19 1 poses · report selection_import_t19
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
126 -0.5879377610528022 -1.63674 -28.6704 12 8 7 0.26 0.08 0.20 0.25 - no geometry warning; 3 clashes; 3 protein contact clashes; 3 severe cofactor-context clashes; moderate strain Δ 23.1 Open pose
T05 — T05 1 poses · report selection_import_t05
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
120 0.9041903580328218 -1.78179 -33.7757 8 10 8 0.47 0.29 0.33 0.40 - no geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 21.3 Open pose
T04 — T04 1 poses · report selection_import_t04
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
84 1.3951132055642954 -1.31974 -22.3982 7 10 10 0.53 0.17 0.20 0.40 - no geometry warning; 6 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 35.9 Open pose
T20 — T20 1 poses · report selection_import_t20
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
183 1.6114407945426672 -0.996377 -18.1312 7 12 6 0.75 0.50 1.00 1.00 - no geometry warning; 3 clashes; 1 protein clash; moderate strain Δ 28.6 Open pose
T12 — T12 1 poses · report selection_import_t12
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
116 1.8405702221899884 -1.63635 -29.0274 16 14 11 0.69 0.33 0.40 0.60 - no geometry warning; 4 clashes; 1 protein clash; moderate strain Δ 24.1 Open pose
T21 — T21 1 poses · report selection_import_t21
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
117 3.98837453237915 -1.40899 -25.9622 10 12 12 0.86 0.33 0.33 0.38 - no geometry warning; 3 clashes; 4 protein clashes; moderate strain Δ 25.9 Open pose
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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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