BioLiP

PDB

BioLiP

PDB CCD ID:

A1BM0

Number of entries in BioLiP:

Chemical formula:

C17 H15 Cl2 N9 O

InChI:

InChI=1S/C17H15Cl2N9O/c1-9(2)15-12(8-20-14-6-13(19)26-27(14)15)25-17(29)24-10-5-11(18)16(21-7-10)28-22-3-4-23-28/h3-9H,1-2H3,(H2,24,25,29)

InChIKey:

GSQOTVHUYJQPDR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CC(C)c1n2nc(Cl)cc2ncc1NC(=O)Nc1cnc(c(Cl)c1)n1nccn1
OpenEye OEToolkits 3.1.0.0	CC(C)c1c(cnc2n1nc(c2)Cl)NC(=O)Nc3cc(c(nc3)n4nccn4)Cl
CACTVS 3.385	CC(C)c1n2nc(Cl)cc2ncc1NC(=O)Nc3cnc(n4nccn4)c(Cl)c3

Name:

N-[(8R)-2-chloro-7-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N'-[5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl]urea

ChEMBL:

CHEMBL4745946

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).