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BioLiP

PDB CCD ID: 0KY
Number of entries in BioLiP: 7
Chemical formula: C10 H14 N4 O2 S
InChI: InChI=1S/C10H14N4O2S/c1-3-16-6(2)4-14-8-7(11-5-12-8)9(15)13-10(14)17/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,15,17)/t6-/m1/s1
InChIKey: QOTIDWBGIWZLOV-ZCFIWIBFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOC(C)CN1c2c(nc[nH]2)C(=O)NC1=S
OpenEye OEToolkits 1.7.6CCO[C@H](C)CN1c2c(nc[nH]2)C(=O)NC1=S
CACTVS 3.370CCO[CH](C)CN1C(=S)NC(=O)c2nc[nH]c12
ACDLabs 12.01O=C2c1ncnc1N(C(=S)N2)CC(OCC)C
CACTVS 3.370CCO[C@H](C)CN1C(=S)NC(=O)c2nc[nH]c12
Name:3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one
ZINC: ZINC000043176572
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).
  • 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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