Chemical Components in the PDB

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TOA : Summary

Code

TOA

One-letter code

X

Molecule name

3-ammonio-3-deoxy-alpha-D-glucopyranose

Synonyms

3-DEOXY-3-AMINO GLUCOSE
3-ammonio-3-deoxy-alpha-D-glucose
3-ammonio-3-deoxy-D-glucose
3-ammonio-3-deoxy-glucose

Systematic names

ProgramVersionName
ACDLabs 10.04 3-ammonio-3-deoxy-alpha-D-glucopyranose
OpenEye OEToolkits 1.5.0 [(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]azanium

Formula

C6 H14 N O5

Formal charge

1

Molecular weight

180.179 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC1C([NH3+])C(O)C(OC1O)CO
SMILES CACTVS 3.341 [NH3+][CH]1[CH](O)[CH](O)O[CH](CO)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 C(C1C(C(C(C(O1)O)O)[NH3+])O)O
Canonical SMILES CACTVS 3.341 [NH3+][C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)[NH3+])O)O

IUPAC InChI

InChI=1S/C6H13NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6+/m1/s1

IUPAC InChI key

BQCCAEOLPYCBAE-RXRWUWDJSA-O
TOA

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, alpha linking

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned