BioLiP

PDB

BioLiP

PDB CCD ID:

7BH

Number of entries in BioLiP:

Chemical formula:

C17 H19 N5 O

InChI:

InChI=1S/C17H19N5O/c1-12-5-2-3-7-14(12)23-9-13-6-4-8-22(13)17-15-16(19-10-18-15)20-11-21-17/h2-3,5,7,10-11,13H,4,6,8-9H2,1H3,(H,18,19,20,21)/t13-/m1/s1

InChIKey:

SXTKECRQJMUZOI-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1ccccc1OC[C@H]2CCCN2c3c4c(nc[nH]4)ncn3
CACTVS 3.385	Cc1ccccc1OC[C@H]2CCCN2c3ncnc4nc[nH]c34
OpenEye OEToolkits 2.0.6	Cc1ccccc1OCC2CCCN2c3c4c(nc[nH]4)ncn3
CACTVS 3.385	Cc1ccccc1OC[CH]2CCCN2c3ncnc4nc[nH]c34

Name:

6-[(2~{R})-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7~{H}-purine

ChEMBL:

CHEMBL4097198

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).