PDB CCD ID: | BY5 |
Number of entries in BioLiP: | 1 |
Chemical formula: | C9 H5 F3 O2 S |
InChI: | InChI=1S/C9H5F3O2S/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: | AFXJYTIRLSCBCG-CLTKARDFSA-N |
SMILES: | Software | SMILES |
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OpenEye OEToolkits 2.0.6 | c1cc(c(c(c1F)C=C(C(=O)O)S)F)F | OpenEye OEToolkits 2.0.6 | c1cc(c(c(c1F)/C=C(/C(=O)O)\S)F)F | CACTVS 3.385 | OC(=O)C(S)=Cc1c(F)ccc(F)c1F | CACTVS 3.385 | OC(=O)\C(S)=C\c1c(F)ccc(F)c1F |
|
Name: | (~{Z})-2-sulfanyl-3-[2,3,6-tris(fluoranyl)phenyl]prop-2-enoic acid |
ChEMBL: | CHEMBL4126465 |