| PDB CCD ID: | FEQ |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C13 H13 F N2 O8 |
| InChI: | InChI=1S/C13H13FN2O8/c14-11-10(3-6(5-17)12(18)13(11)19)24-9-2-1-7(15(20)21)4-8(9)16(22)23/h1-4,10-13,17-19H,5H2/t10-,11-,12-,13+/m0/s1 |
| InChIKey: | WVAYSDIDYBKDLD-ZDEQEGDKSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])OC2C=C(C(C(C2F)O)O)CO | | CACTVS 3.385 | OCC1=C[C@H](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[C@H](F)[C@@H](O)[C@H]1O | | CACTVS 3.385 | OCC1=C[CH](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[CH](F)[CH](O)[CH]1O | | OpenEye OEToolkits 2.0.6 | c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O[C@H]2C=C([C@@H]([C@@H]([C@H]2F)O)O)CO |
|
| Name: | (1~{S},2~{S},5~{S},6~{R})-5-(2,4-dinitrophenoxy)-6-fluoranyl-3-(hydroxymethyl)cyclohex-3-ene-1,2-diol |
zhanggroup.org