| PDB CCD ID: | AF5 |
| Number of entries in BioLiP: | 0 |
| Chemical formula: | C20 H20 F N3 O3 |
| InChI: | InChI=1S/C20H20FN3O3/c21-14-8-12-17(24(10-4-5-10)9-13(19(12)25)20(26)27)11-2-1-3-16-15(22)6-7-23(16)18(11)14/h1-2,8-10,15-16H,3-7,22H2,(H,26,27)/t15-,16-/m1/s1 |
| InChIKey: | KZNQXATUOHSRHR-HZPDHXFCSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.6 | c1c2c(c3c(c1F)N4CCC(C4CC=C3)N)N(C=C(C2=O)C(=O)O)C5CC5 | | ACDLabs 12.01 | O=C(O)C3=CN(c2c1C=CCC4N(c1c(F)cc2C3=O)CCC4N)C5CC5 | | OpenEye OEToolkits 1.7.6 | c1c2c(c3c(c1F)N4CC[C@H]([C@H]4CC=C3)N)N(C=C(C2=O)C(=O)O)C5CC5 | | CACTVS 3.385 | N[CH]1CCN2[CH]1CC=Cc3c2c(F)cc4C(=O)C(=CN(C5CC5)c34)C(O)=O | | CACTVS 3.385 | N[C@@H]1CCN2[C@@H]1CC=Cc3c2c(F)cc4C(=O)C(=CN(C5CC5)c34)C(O)=O |
|
| Name: | (7aR,8R)-8-amino-4-cyclopropyl-12-fluoro-1-oxo-4,7,7a,8,9,10-hexahydro-1H-pyrrolo[1',2':1,7]azepino[2,3-h]quinoline-2-carboxylic acid |
| ChEMBL: | CHEMBL4642209 |
| ZINC: | ZINC000113154951 |
