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BioLiP

PDB CCD ID: 4MI
Number of entries in BioLiP: 4
Chemical formula: C8 H8 O2 S
InChI: InChI=1S/C8H8O2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey: KWHCPERWLHBLOT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CSc1ccc(cc1)C(O)=O
OpenEye OEToolkits 2.0.5CSc1ccc(cc1)C(=O)O
Name:4-methylsulfanylbenzoic acid
ChEMBL: CHEMBL99816
ZINC: ZINC000000388275
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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