Chemical Components in the PDB

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7D0 : Summary

Code

7D0

One-letter code

X

Molecule name

(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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (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

Formula

C14 H16 F2 O5

Formal charge

0

Molecular weight

302.271 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[C]12C[CH]1[CH](Oc3cc(F)cc(F)c3)[CH](O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 2.0.6 c1c(cc(cc1F)F)OC2C3CC3(C(C(C2O)O)O)CO
Canonical SMILES 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 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

IUPAC InChI

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

OELVGHAKNLUBRS-HUXGKSLCSA-N
7D0

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-07

Last modified at

2016-11-04

Status

Released

Obsoleted

Not Assigned