BioLiP

PDB

BioLiP

PDB CCD ID:

IBV

Number of entries in BioLiP:

Chemical formula:

C20 H22 N8 O2

InChI:

InChI=1S/C20H22N8O2/c1-27(2)20(30)18-16(10-28(3)26-18)25-19(29)17-15(23-13-8-21-11-22-9-13)7-6-14(24-17)12-4-5-12/h6-12,23H,4-5H2,1-3H3,(H,25,29)

InChIKey:

NJOKFSSRVZAHBG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cc(c(n1)C(=O)N(C)C)NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4
CACTVS 3.385	CN(C)C(=O)c1nn(C)cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4
ACDLabs 12.01	O=C(c1nn(C)cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1)N(C)C

Name:

6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-methyl-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide

ChEMBL:

CHEMBL2180801

ZINC:

ZINC000095579677

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).