BioLiP

PDB

BioLiP

PDB CCD ID:

K5R

Number of entries in BioLiP:

Chemical formula:

C21 H21 N7 O2

InChI:

InChI=1S/C21H21N7O2/c1-28(2)21(30)15-7-8-22-11-18(15)27-20(29)19-17(25-14-9-23-12-24-10-14)6-5-16(26-19)13-3-4-13/h5-13,25H,3-4H2,1-2H3,(H,27,29)

InChIKey:

JUNZHJXKKCZELA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)C(=O)c1ccncc1NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4
CACTVS 3.385	CN(C)C(=O)c1ccncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4
ACDLabs 12.01	O=C(Nc1cnccc1C(=O)N(C)C)c1nc(ccc1Nc1cncnc1)C1CC1

Name:

6-cyclopropyl-N-[4-(dimethylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide

ChEMBL:

CHEMBL3685450

ZINC:

ZINC000169701676

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).