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BioLiP

PDB CCD ID: ZW2
Number of entries in BioLiP: 2
Chemical formula: C13 H10 N2 O3 S
InChI: InChI=1S/C13H10N2O3S/c16-12-10-7-9(6-8-4-2-1-3-5-8)19-11(10)14-13(17)15(12)18/h1-5,7,18H,6H2,(H,14,17)
InChIKey: BATRIMGMBZXTOT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1(=O)N(C(=O)Nc2c1cc(s2)Cc3ccccc3)O
CACTVS 3.385ON1C(=O)Nc2sc(Cc3ccccc3)cc2C1=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)Cc2cc3c(s2)NC(=O)N(C3=O)O
Name:6-benzyl-3-hydroxythieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
ChEMBL: CHEMBL4172336
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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