BioLiP

PDB

BioLiP

PDB CCD ID:

4Y2

Number of entries in BioLiP:

Chemical formula:

C14 H17 Cl N4 S

InChI:

InChI=1S/C14H17ClN4S/c1-7-12(15)18-14(10-4-5-10)19-13(7)16-6-11-8(2)17-9(3)20-11/h10H,4-6H2,1-3H3,(H,16,18,19)

InChIKey:

BKAQDKUFAULKQY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1sc(CNc2nc(nc(Cl)c2C)C3CC3)c(C)n1
ACDLabs 12.01	c2(NCc1c(nc(C)s1)C)c(C)c(Cl)nc(n2)C3CC3
OpenEye OEToolkits 1.9.2	Cc1c(nc(nc1Cl)C2CC2)NCc3c(nc(s3)C)C

Name:

6-chloro-2-cyclopropyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine

ChEMBL:

CHEMBL3622879

ZINC:

ZINC000263620271

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).