Chemical Components in the PDB

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GCS : Summary

Code

GCS

One-letter code

X

Molecule name

2-amino-2-deoxy-beta-D-glucopyranose

Synonyms

beta-D-glucosamine
2-amino-2-deoxy-beta-D-glucose
2-amino-2-deoxy-D-glucose
2-amino-2-deoxy-glucose
D-GLUCOSAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-2-deoxy-beta-D-glucopyranose
OpenEye OEToolkits 1.5.0 (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol

Formula

C6 H13 N O5

Formal charge

0

Molecular weight

179.171 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC1C(O)C(OC(O)C1N)CO
SMILES CACTVS 3.341 N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 C(C1C(C(C(C(O1)O)N)O)O)O
Canonical SMILES CACTVS 3.341 N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O

IUPAC InChI

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

IUPAC InChI key

MSWZFWKMSRAUBD-QZABAPFNSA-N
GCS

wwPDB Information

Atom count

25 (12 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, beta linking

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2000-06-20

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned