SEQ2FUN

BioLiP

PDB CCD ID: NFX
Number of entries in BioLiP: 1
Chemical formula: C17 H17 Cl F N3 O3
InChI: InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)/t8-/m1/s1
InChIKey: QGPKADBNRMWEQR-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[C@@H]1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2Cl)C(O)=O
OpenEye OEToolkits 1.5.0c1c2c(c(c(c1F)N3CCC(C3)N)Cl)N(C=C(C2=O)C(=O)O)C4CC4
ACDLabs 10.04Fc2c(c(Cl)c1N(C=C(C(=O)O)C(=O)c1c2)C3CC3)N4CCC(N)C4
CACTVS 3.341N[CH]1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2Cl)C(O)=O
OpenEye OEToolkits 1.5.0c1c2c(c(c(c1F)N3CC[C@H](C3)N)Cl)N(C=C(C2=O)C(=O)O)C4CC4
Name:7-[(3R)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;
Clinafloxacin
ChEMBL: CHEMBL113334
ZINC: ZINC000001278767
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).