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BioLiP

PDB CCD ID: WL1
Number of entries in BioLiP: 1
Chemical formula: C8 H8 O2 S
InChI: InChI=1S/C8H8O2S/c1-10-8(9)6-2-4-7(11)5-3-6/h2-5,11H,1H3
InChIKey: BTZOMWXSWVOOHG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(C(OC)=O)ccc(c1)S
OpenEye OEToolkits 2.0.7COC(=O)c1ccc(cc1)S
CACTVS 3.385COC(=O)c1ccc(S)cc1
Name:methyl 4-sulfanylbenzoate
ChEMBL: CHEMBL4563829
ZINC: ZINC000001672536
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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