| PDB CCD ID: | 7Q5 |
| Number of entries in BioLiP: | 4 |
| Chemical formula: | C30 H26 F3 N O7 S |
| InChI: | InChI=1S/C30H26F3NO7S/c1-40-26(37)15-4-18-2-9-21(10-3-18)34(17-30(31,32)33)42(38,39)25-16-24-27(19-5-11-22(35)12-6-19)28(29(25)41-24)20-7-13-23(36)14-8-20/h2-15,24-25,29,35-36H,16-17H2,1H3/t24-,25+,29+/m0/s1 |
| InChIKey: | GXSHDDRAERIASI-BOCWGRARSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | COC(=O)C=Cc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5 | | ACDLabs 12.01 | O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CC(F)(F)F)c1ccc(\C=C/C(=O)OC)cc1 | | OpenEye OEToolkits 2.0.7 | COC(=O)C=Cc1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O | | OpenEye OEToolkits 2.0.7 | COC(=O)/C=C\c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O | | CACTVS 3.385 | COC(=O)\C=C/c1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5 |
|
| Name: | methyl 3-(4-{[(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonyl](2,2,2-trifluoroethyl)amino}phenyl)prop-2-enoate |
