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BioLiP Library

PDB CCD ID: S3C
Number of entries in BioLiP: 8
Chemical formula: C9 H5 Cl3 O2 S
InChI: InChI=1S/C9H5Cl3O2S/c10-5-1-2-6(11)8(12)4(5)3-7(15)9(13)14/h1-3,15H,(H,13,14)/b7-3-
InChIKey: ZCOCHUAGSBNGCP-CLTKARDFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(c(c1Cl)C=C(C(=O)O)S)Cl)Cl
CACTVS 3.385OC(=O)C(S)=Cc1c(Cl)ccc(Cl)c1Cl
CACTVS 3.385OC(=O)\C(S)=C\c1c(Cl)ccc(Cl)c1Cl
OpenEye OEToolkits 1.7.6c1cc(c(c(c1Cl)/C=C(/C(=O)O)\S)Cl)Cl
ACDLabs 12.01Clc1c(\C=C(/S)C(=O)O)c(Cl)ccc1Cl
Name:(2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid
ChEMBL: CHEMBL3792857
ZINC: ZINC000214000735
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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