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BioLiP

PDB CCD ID: JND
Number of entries in BioLiP: 2
Chemical formula: C8 H8 N2 O S
InChI: InChI=1S/C8H8N2OS/c1-2-5-3-6-7(11)9-4-10-8(6)12-5/h3-4H,2H2,1H3,(H,9,10,11)
InChIKey: GXZAQJCUXCKYKB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CCc2cc1C(NC=Nc1s2)=O
CACTVS 3.385CCc1sc2N=CNC(=O)c2c1
OpenEye OEToolkits 2.0.6CCc1cc2c(s1)N=CNC2=O
Name:6-ethylthieno[2,3-d]pyrimidin-4(3H)-one
ChEMBL: CHEMBL6215
ZINC: ZINC000018193916
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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