BioLiP

PDB

BioLiP

PDB CCD ID:

L7O

Number of entries in BioLiP:

Chemical formula:

C22 H24 N6 O2

InChI:

InChI=1S/C22H24N6O2/c1-23-22-24-10-9-18(27-22)16-13-19(21(30)25-14-16)26-20(29)15-5-7-17(8-6-15)28-11-3-2-4-12-28/h5-10,13-14H,2-4,11-12H2,1H3,(H,25,30)(H,26,29)(H,23,24,27)

InChIKey:

MKSQDWBNZVGINB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C2NC=C(c1nc(ncc1)NC)C=C2NC(=O)c3ccc(cc3)N4CCCCC4
CACTVS 3.370 OpenEye OEToolkits 1.7.2	CNc1nccc(n1)C2=CNC(=O)C(=C2)NC(=O)c3ccc(cc3)N4CCCCC4

Name:

N-{5-[2-(methylamino)pyrimidin-4-yl]-2-oxo-1,2-dihydropyridin-3-yl}-4-(piperidin-1-yl)benzamide;
3-(4-(Piperidin-1-yl)benzoylamino)-5-(2-(methylamino)pyrimidin-4-yl)-(1H)-pyridin-2-one

ChEMBL:

CHEMBL1738829

ZINC:

ZINC000066157009

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).