BioLiP

PDB

BioLiP

PDB CCD ID:

JII

Number of entries in BioLiP:

Chemical formula:

C14 H14 Cl N5 O

InChI:

InChI=1S/C14H14ClN5O/c1-16-12-11-13(19-14(15)18-12)20(8-17-11)7-9-4-3-5-10(6-9)21-2/h3-6,8H,7H2,1-2H3,(H,16,18,19)

InChIKey:

RCMLMKKWOUVRKR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNc1nc(Cl)nc2n(Cc3cccc(OC)c3)cnc12
OpenEye OEToolkits 2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)OC

Name:

2-chloranyl-9-[(3-methoxyphenyl)methyl]-~{N}-methyl-purin-6-amine

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).