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BioLiP

PDB CCD ID: G8O
Number of entries in BioLiP: 3
Chemical formula: C13 H12 O4 S
InChI: InChI=1S/C13H12O4S/c1-16-10-7-11(17-2)9(13(14)15)6-8(10)12-4-3-5-18-12/h3-7H,1-2H3,(H,14,15)
InChIKey: VAKYPMHQCMQOCN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(OC)c(cc1C(O)=O)c2sccc2
OpenEye OEToolkits 2.0.7COc1cc(c(cc1c2cccs2)C(=O)O)OC
Name:2,4-dimethoxy-5-thiophen-2-yl-benzoic 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)(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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