SEQ2FUN

BioLiP

PDB CCD ID: 5V0
Number of entries in BioLiP: 1
Chemical formula: C12 H12 N2 O3
InChI: InChI=1S/C12H12N2O3/c15-12(16)9-3-4-14-10(6-9)7-13-8-11-2-1-5-17-11/h1-6,13H,7-8H2,(H,15,16)
InChIKey: WAXTXDDUSDCZNA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(oc1)CNCc2cc(ccn2)C(=O)O
CACTVS 3.385OC(=O)c1ccnc(CNCc2occc2)c1
Name:2-[(furan-2-ylmethylamino)methyl]pyridine-4-carboxylic acid
ChEMBL: CHEMBL3775994
ZINC: ZINC000207516235

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).