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BioLiP

PDB CCD ID: GFN
Number of entries in BioLiP: 10
Chemical formula: C19 H22 F N3 O4
InChI: InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)/t10-/m0/s1
InChIKey: XUBOMFCQGDBHNK-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1c(N2CCN[CH](C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(O)=O
ACDLabs 12.01CC4CN(c2c(F)cc1C(C(=CN(c1c2OC)C3CC3)C(O)=O)=O)CCN4
OpenEye OEToolkits 1.9.2C[C@H]1CN(CCN1)c2c(cc3c(c2OC)N(C=C(C3=O)C(=O)O)C4CC4)F
OpenEye OEToolkits 1.9.2CC1CN(CCN1)c2c(cc3c(c2OC)N(C=C(C3=O)C(=O)O)C4CC4)F
CACTVS 3.385COc1c(N2CCN[C@@H](C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(O)=O
Name:1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-methylpiperazin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;
Gatifloxacin
ChEMBL: CHEMBL428581
ZINC: ZINC000038197764
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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