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7D0 : Summary
Code ![](/pdbe/static/images/help.png)
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7D0
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(1~{R},2~{S},3~{S},4~{R},5~{S},6~{S})-5-[3,5-bis(fluoranyl)phenoxy]-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3,4-triol
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C14 H16 F2 O5
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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302.271 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
OC[C]12C[CH]1[CH](Oc3cc(F)cc(F)c3)[CH](O)[CH](O)[CH]2O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1c(cc(cc1F)F)OC2C3CC3(C(C(C2O)O)O)CO |
Canonical SMILES
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CACTVS |
3.385 |
OC[C@@]12C[C@@H]1[C@H](Oc3cc(F)cc(F)c3)[C@H](O)[C@@H](O)[C@H]2O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1c(cc(cc1F)F)O[C@H]2[C@H]3C[C@]3([C@@H]([C@@H]([C@H]2O)O)O)CO |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H16F2O5/c15-6-1-7(16)3-8(2-6)21-12-9-4-14(9,5-17)13(20)11(19)10(12)18/h1-3,9-13,17-20H,4-5H2/t9-,10-,11-,12+,13-,14+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OELVGHAKNLUBRS-HUXGKSLCSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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37 (21 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2016-10-07
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Last modified at ![](/pdbe/static/images/help.png)
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2016-11-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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