SEQ2FUN

BioLiP

PDB CCD ID: PQM
Number of entries in BioLiP: 1
Chemical formula: C12 H9 N O2
InChI: InChI=1S/C12H9NO2/c14-12(15)10-5-3-9(4-6-10)11-2-1-7-13-8-11/h1-8H,(H,14,15)
InChIKey: GYUKEVKPDRXPAB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc(cc1)c2cccnc2
ACDLabs 12.01c1cc(cnc1)c2ccc(cc2)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(cnc1)c2ccc(cc2)C(=O)O
Name:4-(pyridin-3-yl)benzoic acid
ChEMBL: CHEMBL4539725
ZINC: ZINC000001437372
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).