BioLiP

PDB

BioLiP

PDB CCD ID:

A1BGO

Number of entries in BioLiP:

Chemical formula:

C15 H16 N4 O2

InChI:

InChI=1S/C15H16N4O2/c1-3-14(20)18-12-6-11(8-17-9-12)15(21)19-13-4-5-16-7-10(13)2/h4-9H,3H2,1-2H3,(H,18,20)(H,16,19,21)

InChIKey:

ZVXOEORUBXTFDQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CCC(=O)Nc1cc(cnc1)C(=O)Nc2ccncc2C
ACDLabs 14.52	O=C(Nc1cc(cnc1)C(=O)Nc1ccncc1C)CC
CACTVS 3.385	CCC(=O)Nc1cncc(c1)C(=O)Nc2ccncc2C

Name:

N-(3-methylpyridin-4-yl)-5-propanamidopyridine-3-carboxamide

ChEMBL:

CHEMBL5598983

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).