BioLiP

PDB

BioLiP

PDB CCD ID:

RC0

Number of entries in BioLiP:

Chemical formula:

C15 H13 Cl2 N5

InChI:

InChI=1S/C15H13Cl2N5/c1-9-7-10(2)22(21-9)15-18-8-13(17)14(20-15)19-12-5-3-11(16)4-6-12/h3-8H,1-2H3,(H,18,19,20)

InChIKey:

ASQXYGAONBBSHT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(n(n1)c2ncc(c(n2)Nc3ccc(cc3)Cl)Cl)C
CACTVS 3.385	Cc1cc(C)n(n1)c2ncc(Cl)c(Nc3ccc(Cl)cc3)n2

Name:

5-chloranyl-~{N}-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine

ChEMBL:

CHEMBL4751268

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).