Structural Complex
Chemical ID: A1DIB
IUPAC Name: TELAPREVIR, unbound form
Formal Charge: 0
Type: peptide-like
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CNC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)CNC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)NC1CC1
InChI: InChI=1S/C29H39N7O6/c37-22(27(40)34-19-9-10-19)14-32-29(42)25-20-8-4-7-18(20)16-36(25)23(38)15-33-28(41)24(17-5-2-1-3-6-17)35-26(39)21-13-30-11-12-31-21/h11-13,17-20,24-25H,1-10,14-16H2,(H,32,42)(H,33,41)(H,34,40)(H,35,39)/t18-,20-,24-,25-/m0/s1
InChI Key: PETDFOKULDJAEH-IYNDAXALSA-N
Physiochemical Descriptor:
Formula: C36 H53 N7 O6
Molecular weight: 679.849
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 4
Rotatable Bonds: 14
Heavy Atoms: 49
Systematic name
Program Version Descriptor
ACDLabs 14.52 (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazine-2-carbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide (non-preferred name)
OpenEye OEToolkits 3.1.0.0 (3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-[[(2~{S})-2-cyclohexyl-2-(pyrazin-2-ylcarbonylamino)ethanoyl]amino]-3,3-dimethyl-butanoyl]-~{N}-[(3~{S})-1-(cyclopropylamino)-1,2-bis(oxidanylidene)hexan-3-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(NC1CC1)C(=O)C(CCC)NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C
InChI InChI 1.06 InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1
InChIKey InChI 1.06 BBAWEDCPNXPBQM-GDEBMMAJSA-N
SMILES_CANONICAL CACTVS 3.385 CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c3cnccn3)C4CCCCC4)C(C)(C)C)C(=O)C(=O)NC5CC5
SMILES CACTVS 3.385 CCC[CH](NC(=O)[CH]1[CH]2CCC[CH]2CN1C(=O)[CH](NC(=O)[CH](NC(=O)c3cnccn3)C4CCCCC4)C(C)(C)C)C(=O)C(=O)NC5CC5
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)c5cnccn5
SMILES OpenEye OEToolkits 3.1.0.0 CCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3CCCC3CN2C(=O)C(C(C)(C)C)NC(=O)C(C4CCCCC4)NC(=O)c5cnccn5
Chemical Database Mapping
Database Reference ID
DrugBank DB05521
ChEMBL CHEMBL231813
PubChem 3010818
ChEBI CHEBI:68595
SureChEMBL 183996,29358151
HMDB HMDB0015616
Feedback Form
Name
Email
Institute
Feedback