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BioLiP

PDB CCD ID: 81M
Number of entries in BioLiP: 2
Chemical formula: C9 H10 O2 S
InChI: InChI=1S/C9H10O2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKey: LDYCQBKCUOVGDA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(O)(c1ccc(SCC)cc1)=O
OpenEye OEToolkits 2.0.6CCSc1ccc(cc1)C(=O)O
CACTVS 3.385CCSc1ccc(cc1)C(O)=O
Name:4-(ethylsulfanyl)benzoic acid
ZINC: ZINC000000119866
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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