Chemical Components in the PDB

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94E : Summary

Code

94E

One-letter code

X

Molecule name

(3~{a}~{R},4~{R},5~{S},6~{R},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{a}~{R},4~{R},5~{S},6~{R},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol

Formula

C7 H12 O8 S

Formal charge

0

Molecular weight

256.23 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2O[S](=O)(=O)O[CH]12
SMILES OpenEye OEToolkits 2.0.6 C(C1C(C(C(C2C1OS(=O)(=O)O2)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O[S](=O)(=O)O[C@@H]12
Canonical SMILES OpenEye OEToolkits 2.0.6 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H]2[C@H]1OS(=O)(=O)O2)O)O)O)O

IUPAC InChI

InChI=1S/C7H12O8S/c8-1-2-3(9)4(10)5(11)7-6(2)14-16(12,13)15-7/h2-11H,1H2/t2-,3-,4+,5-,6+,7-/m1/s1

IUPAC InChI key

ZCXRKCCKXOHKLN-XQCVOTFFSA-N
94E

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-17

Last modified at

2017-08-04

Status

Released

Obsoleted

Not Assigned