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BioLiP

PDB CCD ID: TE9
Number of entries in BioLiP: 2
Chemical formula: C18 H12 Cl F3 N4 O4
InChI: InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)
InChIKey: DYDCPNMLZGFQTM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nc(N2C=C(C(O)=O)C(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c23)c(F)cc1F
OpenEye OEToolkits 2.0.7c1c2c(c(c(c1F)N3CC(C3)O)Cl)N(C=C(C2=O)C(=O)O)c4c(cc(c(n4)N)F)F
Name:delafloxacin;
1-[6-azanyl-3,5-bis(fluoranyl)pyridin-2-yl]-8-chloranyl-6-fluoranyl-7-(3-oxidanylazetidin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid
ChEMBL: CHEMBL2105637
DrugBank: DB11943
ZINC: ZINC000003827556
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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