Chemical Components in the PDB

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TVD : Summary

Code

TVD

One-letter code

X

Molecule name

N-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosylamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosylamine
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide

Formula

C10 H18 N2 O6

Formal charge

0

Molecular weight

262.26 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C)NC1C(O)C(O)C(OC1NC(C)=O)CO
SMILES CACTVS 3.385 CC(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NC1C(C(C(OC1NC(=O)C)CO)O)O
Canonical SMILES CACTVS 3.385 CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C)CO)O)O

IUPAC InChI

InChI=1S/C10H18N2O6/c1-4(14)11-7-9(17)8(16)6(3-13)18-10(7)12-5(2)15/h6-10,13,16-17H,3H2,1-2H3,(H,11,14)(H,12,15)/t6-,7-,8-,9-,10-/m1/s1

IUPAC InChI key

MVMHZICMHUYFIW-VVULQXIFSA-N
TVD

wwPDB Information

Atom count

36 (18 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-01

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned