BioLiP

PDB

BioLiP

PDB CCD ID:

WE7

Number of entries in BioLiP:

Chemical formula:

C19 H15 Cl2 N5

InChI:

InChI=1S/C19H15Cl2N5/c1-11-5-2-3-6-12(11)18-24-16-17(22)23-10-26(19(16)25-18)9-13-14(20)7-4-8-15(13)21/h2-8,10H,9,22H2,1H3

InChIKey:

OAGNWWLJSOJIFV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1=4C(=C(N)N=CN1Cc2c(Cl)cccc2Cl)N=C(c3c(cccc3)C)N=4
CACTVS 3.385	Cc1ccccc1c2nc3n(Cc4c(Cl)cccc4Cl)cnc(N)c3n2
OpenEye OEToolkits 2.0.7	Cc1ccccc1c2nc-3c(ncn(c3n2)Cc4c(cccc4Cl)Cl)N

Name:

3-[(2,6-dichlorophenyl)methyl]-8-(2-methylphenyl)-3H-purin-6-amine

ChEMBL:

CHEMBL4856707

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).