SEQ2FUN

BioLiP

PDB CCD ID: 4FD
Number of entries in BioLiP: 1
Chemical formula: C13 H13 N3 O
InChI: InChI=1S/C13H13N3O/c14-13(17)11-6-7-12(16-9-11)15-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,14,17)(H,15,16)
InChIKey: JLARFNBDECTDMW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01NC(c1cnc(cc1)NCc2ccccc2)=O
CACTVS 3.385NC(=O)c1ccc(NCc2ccccc2)nc1
OpenEye OEToolkits 1.9.2c1ccc(cc1)CNc2ccc(cn2)C(=O)N
Name:6-(benzylamino)pyridine-3-carboxamide
ChEMBL: CHEMBL5273928
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).