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BioLiP

PDB CCD ID: JNG
Number of entries in BioLiP: 2
Chemical formula: C8 H7 Cl O2 S
InChI: InChI=1S/C8H7ClO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey: YPKLXLYGMAWXDO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)CSc1ccc(Cl)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1SCC(=O)O)Cl
CACTVS 3.385OC(=O)CSc1ccc(Cl)cc1
Name:[(4-chlorophenyl)sulfanyl]acetic acid
ChEMBL: CHEMBL369615
ZINC: ZINC000000075397
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)(download the PDF file).
  • 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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