BioLiP

PDB

BioLiP

PDB CCD ID:

S4Q

Number of entries in BioLiP:

Chemical formula:

C18 H19 F2 N5 O

InChI:

InChI=1S/C18H19F2N5O/c1-21-16-15-17(24-18(23-16)26-11-5-2-3-6-11)25(10-22-15)9-12-13(19)7-4-8-14(12)20/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H,21,23,24)

InChIKey:

AWZRHMXFDZUHLF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNc1c2c(nc(n1)OC3CCCC3)n(cn2)Cc4c(cccc4F)F
CACTVS 3.385	CNc1nc(OC2CCCC2)nc3n(Cc4c(F)cccc4F)cnc13

Name:

2-(cyclopentyloxy)-9-(2,6-difluorobenzyl)-N-methyl-9H-purin-6-amine;
9-[[2,6-bis(fluoranyl)phenyl]methyl]-2-cyclopentyloxy-~{N}-methyl-purin-6-amine

ChEMBL:

CHEMBL4758206

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).