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BioLiP

PDB CCD ID: VB9
Number of entries in BioLiP: 1
Chemical formula: C10 H13 N3 O S2
InChI: InChI=1S/C10H13N3OS2/c1-12(2)4-5-13-9(14)8-7(3-6-16-8)11-10(13)15/h3,6H,4-5H2,1-2H3,(H,11,15)
InChIKey: PIFSYBNBNGDCBU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CCN1C(=S)Nc2ccsc2C1=O
ACDLabs 12.01CN(C)CCN1C(=O)c2sccc2NC1=S
OpenEye OEToolkits 2.0.7CN(C)CCN1C(=O)c2c(ccs2)NC1=S
Name:3-[2-(dimethylamino)ethyl]-2-sulfanylidene-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one
ZINC: ZINC000100090816
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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