SEQ2FUN

BioLiP

PDB CCD ID: LUR
Number of entries in BioLiP: 16
Chemical formula: C15 H13 Cl F N O2
InChI: InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
InChIKey: KHPKQFYUPIUARC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc2cccc(F)c2Nc1ccc(cc1CC(=O)O)C
OpenEye OEToolkits 1.7.6Cc1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)F
CACTVS 3.370Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1
Name:{2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid;
Lumiracoxib
ChEMBL: CHEMBL404108
DrugBank: DB01283
ZINC: ZINC000000007563
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).