BioLiP

PDB

BioLiP

PDB CCD ID:

M9T

Number of entries in BioLiP:

Chemical formula:

C20 H25 N5 O3

InChI:

InChI=1S/C20H25N5O3/c1-12-10-15(28-3)8-9-16(12)22-19-21-11-17-18(23-19)25(20(27)24(17)2)13-4-6-14(26)7-5-13/h8-11,13-14,26H,4-7H2,1-3H3,(H,21,22,23)/t13-,14-

InChIKey:

MFVOIPKDSOFMQO-HDJSIYSDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(Nc2ncc3N(C)C(=O)N([C@H]4CC[C@H](O)CC4)c3n2)c(C)c1
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1Nc2ncc3c(n2)N(C(=O)N3C)C4CCC(CC4)O)OC
CACTVS 3.385	COc1ccc(Nc2ncc3N(C)C(=O)N([CH]4CC[CH](O)CC4)c3n2)c(C)c1

Name:

2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one

ChEMBL:

CHEMBL4555040

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).