BioLiP

PDB

BioLiP

PDB CCD ID:

NN9

Number of entries in BioLiP:

Chemical formula:

C14 H16 N4 O

InChI:

InChI=1S/C14H16N4O/c15-7-10-2-1-3-11(6-10)8-17-13-5-4-12(9-18-13)14(16)19/h1-6,9H,7-8,15H2,(H2,16,19)(H,17,18)

InChIKey:

WXURPGONLMDDHC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)CNc2ccc(cn2)C(=O)N)CN
CACTVS 3.385	NCc1cccc(CNc2ccc(cn2)C(N)=O)c1

Name:

6-[[3-(aminomethyl)phenyl]methylamino]pyridine-3-carboxamide

ChEMBL:

CHEMBL5268916

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).