BioLiP

PDB

BioLiP

PDB CCD ID:

4G4

Number of entries in BioLiP:

Chemical formula:

C15 H18 N4 O

InChI:

InChI=1S/C15H18N4O/c1-19(2)13-6-4-3-5-11(13)9-17-14-8-7-12(10-18-14)15(16)20/h3-8,10H,9H2,1-2H3,(H2,16,20)(H,17,18)

InChIKey:

OQZMUCDXSPWFIT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CN(C)c1ccccc1CNc2ccc(cn2)C(=O)N
ACDLabs 12.01	c2cc(CNc1ccc(cn1)C(=O)N)c(cc2)N(C)C
CACTVS 3.385	CN(C)c1ccccc1CNc2ccc(cn2)C(N)=O

Name:

6-{[2-(dimethylamino)benzyl]amino}pyridine-3-carboxamide

ZINC:

ZINC000584905002

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).