BioLiP

PDB

BioLiP

PDB CCD ID:

A1BGT

Number of entries in BioLiP:

Chemical formula:

C17 H20 N4 O2

InChI:

InChI=1S/C17H20N4O2/c1-12-9-18-7-5-15(12)20-16(22)14-3-2-8-21(17(14)23)11-13-4-6-19-10-13/h2-3,5,7-9,13,19H,4,6,10-11H2,1H3,(H,18,20,22)/t13-/m1/s1

InChIKey:

BAEXPXCEECSBTP-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cnccc1NC(=O)C2=CC=CN(C[C@@H]3CCNC3)C2=O
OpenEye OEToolkits 3.1.0.0	Cc1cnccc1NC(=O)C2=CC=CN(C2=O)CC3CCNC3
OpenEye OEToolkits 3.1.0.0	Cc1cnccc1NC(=O)C2=CC=CN(C2=O)C[C@@H]3CCNC3
ACDLabs 14.52	Cc1cnccc1NC(=O)C1=CC=CN(CC2CNCC2)C1=O
CACTVS 3.385	Cc1cnccc1NC(=O)C2=CC=CN(C[CH]3CCNC3)C2=O

Name:

N-(3-methylpyridin-4-yl)-2-oxo-1-{[(3R)-pyrrolidin-3-yl]methyl}-1,2-dihydropyridine-3-carboxamide

ChEMBL:

CHEMBL5606637

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).