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BioLiP Library

PDB CCD ID: 7BH
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccccc1OC[C@H]2CCCN2c3c4c(nc[nH]4)ncn3
CACTVS 3.385Cc1ccccc1OC[C@H]2CCCN2c3ncnc4nc[nH]c34
OpenEye OEToolkits 2.0.6Cc1ccccc1OCC2CCCN2c3c4c(nc[nH]4)ncn3
CACTVS 3.385Cc1ccccc1OC[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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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