3BF
Summary
| Name: | thiazotropsin B |
| Synonyms: | 3-({[2-({[4-({[4-(acetylamino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-pyrrol-2-yl]carbonyl}amino)-5-(propan-2-yl)-1,3-thiazol-4-yl]carbonyl}amino)-N,N-dimethylpropan-1-aminium |
| Formula: | C25 H36 N9 O4 S |
| Formal charge: | 1 |
| Formula weight: | 558.676 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-({[2-({[4-({[4-(acetylamino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-pyrrol-2-yl]carbonyl}amino)-5-(propan-2-yl)-1,3-thiazol-4-yl]carbonyl}amino)-N,N-dimethylpropan-1-aminium |
| OpenEye OEToolkits | 1.7.6 | 3-[[2-[[4-[(4-acetamido-1-methyl-imidazol-2-yl)carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-5-propan-2-yl-1,3-thiazol-4-yl]carbonylamino]propyl-dimethyl-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1nc(C(=O)NCCC[NH+](C)C)c(s1)C(C)C)c3cc(NC(=O)c2nc(NC(=O)C)cn2C)cn3C |
| InChI | InChI | 1.03 | InChI=1S/C25H35N9O4S/c1-14(2)20-19(23(37)26-9-8-10-32(4)5)30-25(39-20)31-22(36)17-11-16(12-33(17)6)28-24(38)21-29-18(13-34(21)7)27-15(3)35/h11-14H,8-10H2,1-7H3,(H,26,37)(H,27,35)(H,28,38)(H,30,31,36)/p+1 |
| InChIKey | InChI | 1.03 | OCJFUMIUSIDSBG-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1sc(NC(=O)c2cc(NC(=O)c3nc(NC(C)=O)cn3C)cn2C)nc1C(=O)NCCC[NH+](C)C |
| SMILES | CACTVS | 3.385 | CC(C)c1sc(NC(=O)c2cc(NC(=O)c3nc(NC(C)=O)cn3C)cn2C)nc1C(=O)NCCC[NH+](C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)c1c(nc(s1)NC(=O)c2cc(cn2C)NC(=O)c3nc(cn3C)NC(=O)C)C(=O)NCCC[NH+](C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)c1c(nc(s1)NC(=O)c2cc(cn2C)NC(=O)c3nc(cn3C)NC(=O)C)C(=O)NCCC[NH+](C)C |
