Structural Complex
Chemical ID: V8M
IUPAC Name: N-[2-(2-hydroxy-5-nitrophenyl)ethyl]-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCc1ccccc1
InChI: InChI=1S/C18H25N3O2S/c22-16(19-11-10-13-6-2-1-3-7-13)9-5-4-8-15-17-14(12-24-15)20-18(23)21-17/h1-3,6-7,14-15,17H,4-5,8-12H2,(H,19,22)(H2,20,21,23)/t14-,15-,17-/m0/s1
InChI Key: MQZSSYAZDPGHRB-ZOBUZTSGSA-N
Physiochemical Descriptor:
Formula: C18 H24 N4 O5 S
Molecular weight: 408.472
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 4
Rotatable Bonds: 10
Heavy Atoms: 28
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-[2-(2-hydroxy-5-nitrophenyl)ethyl]-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
OpenEye OEToolkits 3.1.0.0 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-(5-nitro-2-oxidanyl-phenyl)ethyl]pentanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C1NC2C(CCCCC(=O)NCCc3cc(ccc3O)[N+]([O-])=O)SCC2N1
InChI InChI 1.06 InChI=1S/C18H24N4O5S/c23-14-6-5-12(22(26)27)9-11(14)7-8-19-16(24)4-2-1-3-15-17-13(10-28-15)20-18(25)21-17/h5-6,9,13,15,17,23H,1-4,7-8,10H2,(H,19,24)(H2,20,21,25)/t13-,15-,17-/m0/s1
InChIKey InChI 1.06 GGNOUTGIVZKNRF-QRTARXTBSA-N
SMILES_CANONICAL CACTVS 3.385 Oc1ccc(cc1CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[N+]([O-])=O
SMILES CACTVS 3.385 Oc1ccc(cc1CCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)[N+]([O-])=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1cc(c(cc1[N+](=O)[O-])CCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)O
SMILES OpenEye OEToolkits 3.1.0.0 c1cc(c(cc1[N+](=O)[O-])CCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)O
Chemical Database Mapping
Database Reference ID
PubChem 155803642
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