SEQ2FUN

BioLiP

PDB CCD ID: VI8
Number of entries in BioLiP: 1
Chemical formula: C13 H12 N2 O2
InChI: InChI=1S/C13H12N2O2/c16-13(17)11-4-1-5-12(7-11)15-9-10-3-2-6-14-8-10/h1-8,15H,9H2,(H,16,17)
InChIKey: FDOXNJWMRVHSSC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NCc2cccnc2)C(=O)O
CACTVS 3.385OC(=O)c1cccc(NCc2cccnc2)c1
ACDLabs 12.01O=C(O)c1cc(NCc2cccnc2)ccc1
Name:3-{[(pyridin-3-yl)methyl]amino}benzoic acid
ChEMBL: CHEMBL1408595
ZINC: ZINC000000529230
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).