Structural Complex
Chemical ID: BTV
IUPAC Name: 4-[(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)methyl]benzoic acid
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1N[C@H]2[C@H](CS[C@H]2CCCCCc2cn(Cc3ccccc3)nn2)N1
InChI: InChI=1S/C19H25N5OS/c25-19-20-16-13-26-17(18(16)21-19)10-6-2-5-9-15-12-24(23-22-15)11-14-7-3-1-4-8-14/h1,3-4,7-8,12,16-18H,2,5-6,9-11,13H2,(H2,20,21,25)/t16-,17-,18-/m0/s1
InChI Key: SOGOERMBADDWNR-BZSNNMDCSA-N
Physiochemical Descriptor:
Formula: C20 H25 N5 O3 S
Molecular weight: 415.509
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 3
Rotatable Bonds: 9
Heavy Atoms: 29
Systematic name
Program Version Descriptor
ACDLabs 12.01 4-[(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)methyl]benzoic acid
OpenEye OEToolkits 2.0.6 4-[[4-[5-[(4~{S})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl]-1,2,3-triazol-1-yl]methyl]benzoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 c4c(Cn1cc(nn1)CCCCCC3C2NC(NC2CS3)=O)ccc(C(=O)O)c4
InChI InChI 1.03 InChI=1S/C20H25N5O3S/c26-19(27)14-8-6-13(7-9-14)10-25-11-15(23-24-25)4-2-1-3-5-17-18-16(12-29-17)21-20(28)22-18/h6-9,11,16-18H,1-5,10,12H2,(H,26,27)(H2,21,22,28)/t16-,17-,18-/m0/s1
InChIKey InChI 1.03 WFMFNVSBAHDHPE-BZSNNMDCSA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)c1ccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)cc1
SMILES CACTVS 3.385 OC(=O)c1ccc(Cn2cc(CCCCC[CH]3SC[CH]4NC(=O)N[CH]34)nn2)cc1
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 c1cc(ccc1Cn2cc(nn2)CCCCC[C@H]3C4C(CS3)NC(=O)N4)C(=O)O
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1Cn2cc(nn2)CCCCCC3C4C(CS3)NC(=O)N4)C(=O)O
Chemical Database Mapping
Database Reference ID
PubChem 132274778
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