ZLG
Summary
| Name: | antabactin |
| Synonyms: | 1-{2-[3,5-dicyclopropyl-4-(4-{[(6-fluoroquinoline-2-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid |
| Formula: | C34 H35 F N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 610.678 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{2-[3,5-dicyclopropyl-4-(4-{[(6-fluoroquinoline-2-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 1-[2-[3,5-dicyclopropyl-4-[4-[[(6-fluoranylquinolin-2-yl)carbonylamino]methyl]-1,2,3-triazol-1-yl]phenyl]ethanoylamino]cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1(CCCCC1)NC(=O)Cc1cc(c(c(c1)C1CC1)n1cc(nn1)CNC(=O)c1ccc2cc(F)ccc2n1)C1CC1 |
| InChI | InChI | 1.03 | InChI=1S/C34H35FN6O4/c35-24-9-11-28-23(17-24)8-10-29(37-28)32(43)36-18-25-19-41(40-39-25)31-26(21-4-5-21)14-20(15-27(31)22-6-7-22)16-30(42)38-34(33(44)45)12-2-1-3-13-34/h8-11,14-15,17,19,21-22H,1-7,12-13,16,18H2,(H,36,43)(H,38,42)(H,44,45) |
| InChIKey | InChI | 1.03 | RNZLLYIHGGOVPO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C1(CCCCC1)NC(=O)Cc2cc(C3CC3)c(n4cc(CNC(=O)c5ccc6cc(F)ccc6n5)nn4)c(c2)C7CC7 |
| SMILES | CACTVS | 3.385 | OC(=O)C1(CCCCC1)NC(=O)Cc2cc(C3CC3)c(n4cc(CNC(=O)c5ccc6cc(F)ccc6n5)nn4)c(c2)C7CC7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(nc2c1cc(cc2)F)C(=O)NCc3cn(nn3)c4c(cc(cc4C5CC5)CC(=O)NC6(CCCCC6)C(=O)O)C7CC7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(nc2c1cc(cc2)F)C(=O)NCc3cn(nn3)c4c(cc(cc4C5CC5)CC(=O)NC6(CCCCC6)C(=O)O)C7CC7 |
