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FEQ : Summary
Code
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FEQ
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One-letter code
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X
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Molecule name
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(1~{S},2~{S},5~{S},6~{R})-5-(2,4-dinitrophenoxy)-6-fluoranyl-3-(hydroxymethyl)cyclohex-3-ene-1,2-diol
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Systematic names
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Formula
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C13 H13 F N2 O8
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Formal charge
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0
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Molecular weight
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344.249 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
OCC1=C[CH](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[CH](F)[CH](O)[CH]1O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])OC2C=C(C(C(C2F)O)O)CO |
Canonical SMILES
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CACTVS |
3.385 |
OCC1=C[C@H](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[C@H](F)[C@@H](O)[C@H]1O |
Canonical SMILES
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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 |
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IUPAC 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 |
IUPAC InChI key | WVAYSDIDYBKDLD-ZDEQEGDKSA-N |
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wwPDB Information |
Atom count
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37 (24 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2018-06-25
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Last modified at
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2018-08-17
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Status
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Released
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Obsoleted
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Not Assigned
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