| PDB CCD ID: | D29 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C13 H11 F6 N O S2 |
| InChI: | InChI=1S/C13H11F6NOS2/c14-12(15,16)9-5-10(13(17,18)19)7-11(6-9)23(21)4-2-1-3-20-8-22/h2,4-8H,1,3H2,(H,20,22)/b4-2+/t23-/m1/s1 |
| InChIKey: | LCTALRIGMZILGK-KFVKGYIZSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | c1c(cc(cc1C(F)(F)F)S(=O)/C=C/CC/N=C\S)C(F)(F)F | | OpenEye OEToolkits 2.0.6 | c1c(cc(cc1C(F)(F)F)S(=O)C=CCCN=CS)C(F)(F)F | | ACDLabs 12.01 | FC(F)(F)c1cc(S(=O)[C@H]=[C@H]CC\N=C/S)cc(c1)C(F)(F)F | | CACTVS 3.385 | FC(F)(F)c1cc(cc(c1)C(F)(F)F)[S@](=O)/C=C/CCN=CS | | CACTVS 3.385 | FC(F)(F)c1cc(cc(c1)C(F)(F)F)[S](=O)C=CCCN=CS |
|
| Name: | (Z)-{[(3E)-4-{(R)-[3,5-bis(trifluoromethyl)phenyl]sulfinyl}but-3-en-1-yl]imino}methanethiol |
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