BioLiP

PDB

BioLiP

PDB CCD ID:

HM2

Number of entries in BioLiP:

Chemical formula:

C18 H17 Cl N4

InChI:

InChI=1S/C18H17ClN4/c1-13-16(19)18(21-12-10-14-7-3-2-4-8-14)23-17(22-13)15-9-5-6-11-20-15/h2-9,11H,10,12H2,1H3,(H,21,22,23)

InChIKey:

HIUOABSWQSUEGK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc1c(nc(nc1C)c2ncccc2)NCCc3ccccc3
CACTVS 3.341	Cc1nc(nc(NCCc2ccccc2)c1Cl)c3ccccn3
OpenEye OEToolkits 1.5.0	Cc1c(c(nc(n1)c2ccccn2)NCCc3ccccc3)Cl

Name:

5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-2-YLPYRIMIDIN-4-AMINE

ChEMBL:

CHEMBL472879

DrugBank:

DB07901

ZINC:

ZINC000000108774

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).