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BioLiP

PDB CCD ID: 23J
Number of entries in BioLiP: 22
Chemical formula: C8 H6 O3 S
InChI: InChI=1S/C8H6O3S/c9-7(8(10)11)5-3-1-2-4-6(5)12/h1-4,12H,(H,10,11)
InChIKey: QAZZLGCIPWJVRJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)C(=O)O)S
CACTVS 3.385OC(=O)C(=O)c1ccccc1S
ACDLabs 12.01O=C(c1ccccc1S)C(=O)O
Name:oxo(2-sulfanylphenyl)acetic 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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