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BioLiP

PDB CCD ID: 8YM
Number of entries in BioLiP: 2
Chemical formula: C15 H12 O3 S
InChI: InChI=1S/C15H12O3S/c1-10(16)11-6-2-4-8-13(11)19-14-9-5-3-7-12(14)15(17)18/h2-9H,1H3,(H,17,18)
InChIKey: UVKUNTVZWDIEDN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)c1ccccc1Sc2ccccc2C(=O)O
CACTVS 3.385CC(=O)c1ccccc1Sc2ccccc2C(O)=O
ACDLabs 12.01c1ccc(c(c1)Sc2c(cccc2)C(O)=O)C(C)=O
Name:2-[(2-acetylphenyl)sulfanyl]benzoic acid
ZINC: ZINC000000161528
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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