BioLiP

PDB

BioLiP

PDB CCD ID:

GFN

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	COc1c(N2CCN[CH](C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(O)=O
ACDLabs 12.01	CC4CN(c2c(F)cc1C(C(=CN(c1c2OC)C3CC3)C(O)=O)=O)CCN4
OpenEye OEToolkits 1.9.2	C[C@H]1CN(CCN1)c2c(cc3c(c2OC)N(C=C(C3=O)C(=O)O)C4CC4)F
OpenEye OEToolkits 1.9.2	CC1CN(CCN1)c2c(cc3c(c2OC)N(C=C(C3=O)C(=O)O)C4CC4)F
CACTVS 3.385	COc1c(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, Lydia 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).