SEQ2FUN

BioLiP

PDB CCD ID: 5V1
Number of entries in BioLiP: 2
Chemical formula: C14 H14 N2 O2
InChI: InChI=1S/C14H14N2O2/c17-14(18)12-6-7-16-13(8-12)10-15-9-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,17,18)
InChIKey: IBSVWTKUXPGZFI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(cc1)CNCc2cc(ccn2)C(=O)O
CACTVS 3.385OC(=O)c1ccnc(CNCc2ccccc2)c1
Name:2-[[(phenylmethyl)amino]methyl]pyridine-4-carboxylic acid
ChEMBL: CHEMBL3775995
ZINC: ZINC000212614687
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).