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BioLiP

PDB CCD ID: WQC
Number of entries in BioLiP: 1
Chemical formula: C12 H11 N O3 S2
InChI: InChI=1S/C12H11NO3S2/c1-16-8-3-2-4-9(5-8)17-7-11-13-10(6-18-11)12(14)15/h2-6H,7H2,1H3,(H,14,15)
InChIKey: UBUTXTKFOKXVRZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(SCc2scc(n2)C(O)=O)c1
OpenEye OEToolkits 2.0.7COc1cccc(c1)SCc2nc(cs2)C(=O)O
ACDLabs 12.01O=C(O)c1csc(CSc2cccc(OC)c2)n1
Name:2-{[(3-methoxyphenyl)sulfanyl]methyl}-1,3-thiazole-4-carboxylic acid
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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