Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

491 : Summary

Code

491

One-letter code

X

Molecule name

2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-alpha-D-glucopyranose

Synonyms

2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-alpha-D-glucopyranose
N-acetyl-3-O-[(1R)-1-carboxyethyl]-1-O-phosphono-alpha-D-glucosamine
2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-alpha-D-glucose
2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-D-glucose
2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-glucose

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-alpha-D-glucopyranose
OpenEye OEToolkits 1.9.2 (2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-3-oxidanyl-6-phosphonooxy-oxan-4-yl]oxypropanoic acid

Formula

C11 H20 N O11 P

Formal charge

0

Molecular weight

373.25 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(OC1C(O)C(OC(OP(=O)(O)O)C1NC(=O)C)CO)C
SMILES CACTVS 3.385 C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O[P](O)(O)=O)[CH]1NC(C)=O)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 CC(C(=O)O)OC1C(C(OC(C1O)CO)OP(=O)(O)O)NC(=O)C
Canonical SMILES CACTVS 3.385 C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P](O)(O)=O)[C@@H]1NC(C)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)O)NC(=O)C

IUPAC InChI

InChI=1S/C11H20NO11P/c1-4(10(16)17)21-9-7(12-5(2)14)11(23-24(18,19)20)22-6(3-13)8(9)15/h4,6-9,11,13,15H,3H2,1-2H3,(H,12,14)(H,16,17)(H2,18,19,20)/t4-,6-,7-,8-,9-,11-/m1/s1

IUPAC InChI key

DTSXRQWOCZUNPL-YVNCZSHWSA-N
491

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

NDG

Defined at

2015-02-16

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned