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BioLiP

PDB CCD ID: 8YJ
Number of entries in BioLiP: 2
Chemical formula: C15 H11 Cl O3 S
InChI: InChI=1S/C15H11ClO3S/c16-11-7-5-10(6-8-11)13(17)9-20-14-4-2-1-3-12(14)15(18)19/h1-8H,9H2,(H,18,19)
InChIKey: SWPTTWQFPBNDMV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)O)SCC(=O)c2ccc(cc2)Cl
CACTVS 3.385OC(=O)c1ccccc1SCC(=O)c2ccc(Cl)cc2
ACDLabs 12.01c1(ccccc1SCC(=O)c2ccc(cc2)Cl)C(O)=O
Name:2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}benzoic acid
ChEMBL: CHEMBL1426702
ZINC: ZINC000000164898
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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