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BioLiP

PDB CCD ID: M9T
Number of entries in BioLiP: 2
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:
SoftwareSMILES
CACTVS 3.385COc1ccc(Nc2ncc3N(C)C(=O)N([C@H]4CC[C@H](O)CC4)c3n2)c(C)c1
OpenEye OEToolkits 2.0.7Cc1cc(ccc1Nc2ncc3c(n2)N(C(=O)N3C)C4CCC(CC4)O)OC
CACTVS 3.385COc1ccc(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, 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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