Chemical Components in the PDB

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16G : Summary

Code

16G

One-letter code

X

Molecule name

2-acetamido-2-deoxy-6-O-phosphono-alpha-D-glucopyranose

Synonyms

N-ACETYL-D-GLUCOSAMINE-6-PHOSPHATE
N-acetyl-6-O-phosphono-alpha-D-glucosamine
2-acetamido-2-deoxy-6-O-phosphono-alpha-D-glucose
2-acetamido-2-deoxy-6-O-phosphono-D-glucose
2-acetamido-2-deoxy-6-O-phosphono-glucose

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(acetylamino)-2-deoxy-6-O-phosphono-alpha-D-glucopyranose
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxy-oxan-2-yl]methyl dihydrogen phosphate

Formula

C8 H16 N O9 P

Formal charge

0

Molecular weight

301.188 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC1OC(O)C(NC(=O)C)C(O)C1O
SMILES CACTVS 3.341 CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.341 CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8+/m1/s1

IUPAC InChI key

BRGMHAYQAZFZDJ-PVFLNQBWSA-N
16G

wwPDB Information

Atom count

35 (19 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, alpha linking

Type code

ATOMS

Is modified

Yes

Standard parent

NDG

Defined at

2000-09-13

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned