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BioLiP

PDB CCD ID: OD2
Number of entries in BioLiP: 1
Chemical formula: C15 H12 N2 O2 S3
InChI: InChI=1S/C15H12N2O2S3/c1-20-10-4-2-9(3-5-10)12-6-11-14(22-12)15(17-8-16-11)21-7-13(18)19/h2-6,8H,7H2,1H3,(H,18,19)
InChIKey: KJCQGDBVLKOAHP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CSc1ccc(cc1)c2sc3c(SCC(O)=O)ncnc3c2
OpenEye OEToolkits 2.0.7CSc1ccc(cc1)c2cc3c(s2)c(ncn3)SCC(=O)O
Name:2-[6-(4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
ChEMBL: CHEMBL1836719
ZINC: ZINC000072123072
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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