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BioLiP

PDB CCD ID: 3QI
Number of entries in BioLiP: 1
Chemical formula: C14 H13 N3 O S2
InChI: InChI=1S/C14H13N3OS2/c1-7-4-5-15-10(6-7)17-13(18)11-8(2)9(3)20-12(11)16-14(17)19/h4-6H,1-3H3,(H,16,19)
InChIKey: NYDQMBWQPMNQIZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1ccnc(c1)N2C(=Nc3sc(C)c(C)c3C2=O)S
OpenEye OEToolkits 1.7.6Cc1ccnc(c1)N2C(=O)c3c(c(sc3N=C2S)C)C
ACDLabs 12.01O=C1c3c(c(sc3N=C(S)N1c2nccc(c2)C)C)C
Name:5,6-DIMETHYL-3-(4-METHYL-2-PYRIDINYL)-2-THIOXO-2,3-DIHYDROTHIENO[2,3- D]PYRIMIDIN-4(1H)-ONE
ZINC: ZINC000000160148
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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