BTV
Summary
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 |
Formula: | C20 H25 N5 O3 S |
Formal charge: | 0 |
Formula weight: | 415.509 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
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 |