Structural Complex
Chemical ID: PRD_002551
IUPAC Name: Alisporivir
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C63 H113 N11 O12
Molecular weight: 1216.638
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (3~{S},6~{S},9~{S},12~{R},15~{S},18~{S},21~{S},24~{S},27~{R},30~{S},33~{S})-25,30-diethyl-1,4,7,10,12,15,19,27,28-nonamethyl-33-[(~{E},1~{R},2~{R})-2-methyl-1-oxidanyl-hex-4-enyl]-6,9,18-tris(2-methylpropyl)-3,21,24-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Chemical Descriptors
Type Program Version Descriptor
SMILES_CANONICAL CACTVS 3.385 CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(CC)C(=O)[C@@H](C)N(C)C1=O)C(C)C
SMILES CACTVS 3.385 CC[CH]1NC(=O)[CH]([CH](O)[CH](C)CC=CC)N(C)C(=O)[CH](C(C)C)N(C)C(=O)[CH](CC(C)C)N(C)C(=O)[CH](CC(C)C)N(C)C(=O)[CH](C)NC(=O)[CH](C)NC(=O)[CH](CC(C)C)N(C)C(=O)[CH](NC(=O)[CH](C(C)C)N(CC)C(=O)[CH](C)N(C)C1=O)C(C)C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC[C@H]1C(=O)N([C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)C(C)C)CC)C)C
SMILES OpenEye OEToolkits 2.0.7 CCC1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)C(C)C)CC)C)C
Chemical Database Mapping
Database Reference ID
DrugBank DB12139
ChEMBL CHEMBL1651956
PubChem 11513676
ChEBI CHEBI:149837
SureChEMBL 6850787
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