Chemical Components in the PDB

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UL6 : Summary

Code

UL6

One-letter code

X

Molecule name

[(2S)-1,4-dioxan-2-yl]methyl 2-acetamido-2-deoxy-beta-D-glucopyranoside

Systematic names

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

Formula

C13 H23 N O8

Formal charge

0

Molecular weight

321.324 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(=O)NC1C(O)C(O)C(CO)OC1OCC1COCCO1
SMILES CACTVS 3.385 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OC[CH]2COCCO2
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NC1C(C(C(OC1OCC2COCCO2)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]1OC[C@@H]2COCCO2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2COCCO2)CO)O)O

IUPAC InChI

InChI=1S/C13H23NO8/c1-7(16)14-10-12(18)11(17)9(4-15)22-13(10)21-6-8-5-19-2-3-20-8/h8-13,15,17-18H,2-6H2,1H3,(H,14,16)/t8-,9+,10+,11+,12+,13+/m0/s1

IUPAC InChI key

WYEPHXYJGRPYCT-ZRFFIENRSA-N
UL6

wwPDB Information

Atom count

45 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-14

Last modified at

2023-05-19

Status

Released

Obsoleted

Not Assigned