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BioLiP Library

PDB CCD ID: PVW
Number of entries in BioLiP: 2
Chemical formula: C8 H10 N4 O2 S
InChI: InChI=1S/C8H10N4O2S/c1-14-3-2-12-6-5(9-4-10-6)7(13)11-8(12)15/h4H,2-3H2,1H3,(H,9,10)(H,11,13,15)
InChIKey: VXTADZREIUKIHH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2c1c(ncn1)N(C(=S)N2)CCOC
CACTVS 3.370COCCN1C(=S)NC(=O)c2[nH]cnc12
OpenEye OEToolkits 1.7.2COCCN1c2c([nH]cn2)C(=O)NC1=S
Name:3-(2-METHOXYETHYL)-2-THIOXO-1,2,3,7-TETRAHYDRO-6H-PURIN-6-ONE
ZINC: ZINC000089469611
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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