Chemical Components in the PDB

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TVS : Summary

Code

TVS

One-letter code

X

Molecule name

prop-2-en-1-yl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 prop-2-en-1-yl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-2-prop-2-enoxy-oxan-3-yl]ethanamide

Formula

C11 H19 N O6

Formal charge

0

Molecular weight

261.272 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(=O)NC1C(OC[C@H]=C)OC(CO)C(C1O)O
SMILES CACTVS 3.385 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OCC=C
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NC1C(C(C(OC1OCC=C)CO)O)O
Canonical SMILES CACTVS 3.385 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCC=C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC=C)CO)O)O

IUPAC InChI

InChI=1S/C11H19NO6/c1-3-4-17-11-8(12-6(2)14)10(16)9(15)7(5-13)18-11/h3,7-11,13,15-16H,1,4-5H2,2H3,(H,12,14)/t7-,8-,9-,10-,11-/m1/s1

IUPAC InChI key

GFLRLITULFAIEW-ISUQUUIWSA-N
TVS

wwPDB Information

Atom count

37 (18 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

NAG

Defined at

2020-04-01

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned