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BioLiP Library

PDB CCD ID: WDM
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N5 O3 S2
InChI: InChI=1S/C13H17N5O3S2/c1-16-10-9(11(22)17(2)13(16)20)14-12(15-10)23-7-8(19)18-3-5-21-6-4-18/h3-7H2,1-2H3,(H,14,15)
InChIKey: KRPVEFPMIUNCJW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1c2c([nH]c(n2)SCC(=O)N3CCOCC3)C(=S)N(C1=O)C
CACTVS 3.385CN1C(=O)N(C)c2nc([nH]c2C1=S)SCC(=O)N3CCOCC3
ACDLabs 12.01C(CSc2nc1N(C(=O)N(C)C(c1n2)=S)C)(N3CCOCC3)=O
Name:1,3-dimethyl-8-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-6-sulfanylidene-1,3,6,7-tetrahydro-2H-purin-2-one
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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