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BioLiP

PDB CCD ID: JBO
Number of entries in BioLiP: 2
Chemical formula: C14 H11 F3 N2 O2
InChI: InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)
InChIKey: NOOCSNJCXJYGPE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cccc1Nc2c(cccn2)C(=O)O)C(F)(F)F
CACTVS 3.385Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F
Name:2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid
ChEMBL: CHEMBL1617398
DrugBank: DB11518
ZINC: ZINC000000001467
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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