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BioLiP

PDB CCD ID: 2F3
Number of entries in BioLiP: 2
Chemical formula: C25 H17 Cl F N3 O3
InChI: InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)
InChIKey: UZVPIJMLVISXHS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc2c(cc1F)n(Cc3cc4ccccc4nc3Cl)c(C(O)=O)c2C5=CC=CNC5=O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1F)n(c(c2C3=CC=CNC3=O)C(=O)O)Cc4cc5ccccc5nc4Cl
ACDLabs 12.01O=C5NC=CC=C5c2c1cc(c(F)cc1n(c2C(=O)O)Cc3cc4ccccc4nc3Cl)C
Name:1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid
ChEMBL: CHEMBL3092124
ZINC: ZINC000059150317
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)(download the PDF file).
  • 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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