BioLiP

PDB

BioLiP

PDB CCD ID:

L23

Number of entries in BioLiP:

Chemical formula:

C15 H13 Cl2 N5

InChI:

InChI=1S/C15H13Cl2N5/c1-9-20-14(13-5-6-19-15(18)21-13)8-22(9)7-10-11(16)3-2-4-12(10)17/h2-6,8H,7H2,1H3,(H2,18,19,21)

InChIKey:

CKSSZTMRRVJNNG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc1c(c(Cl)ccc1)Cn2cc(nc2C)c3nc(ncc3)N
CACTVS 3.352	Cc1nc(cn1Cc2c(Cl)cccc2Cl)c3ccnc(N)n3
OpenEye OEToolkits 1.6.1	Cc1nc(cn1Cc2c(cccc2Cl)Cl)c3ccnc(n3)N

Name:

4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine

ChEMBL:

CHEMBL1233922

DrugBank:

DB08076

ZINC:

ZINC000002557486

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).