Chemical Components in the PDB

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26W : Summary

Code

26W

One-letter code

X

Molecule name

N-[(3R)-3-(4-ethylphenyl)butanoyl]-beta-D-glucopyranosylamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3R)-3-(4-ethylphenyl)butanoyl]-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.7.6 (3R)-3-(4-ethylphenyl)-N-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]butanamide

Formula

C18 H27 N O6

Formal charge

0

Molecular weight

353.41 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1OC(C(O)C(O)C1O)CO)CC(c2ccc(cc2)CC)C
SMILES CACTVS 3.385 CCc1ccc(cc1)[CH](C)CC(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.7.6 CCc1ccc(cc1)C(C)CC(=O)NC2C(C(C(C(O2)CO)O)O)O
Canonical SMILES CACTVS 3.385 CCc1ccc(cc1)[C@H](C)CC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCc1ccc(cc1)[C@H](C)CC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

IUPAC InChI

InChI=1S/C18H27NO6/c1-3-11-4-6-12(7-5-11)10(2)8-14(21)19-18-17(24)16(23)15(22)13(9-20)25-18/h4-7,10,13,15-18,20,22-24H,3,8-9H2,1-2H3,(H,19,21)/t10-,13-,15-,16+,17-,18-/m1/s1

IUPAC InChI key

HOHFTRIQTPLVFO-JJLIPNPMSA-N
26W

wwPDB Information

Atom count

52 (25 without Hydrogen)

Polymer type

Saccharide

Type description

SACCHARIDE

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-03

Last modified at

2014-07-18

Status

Released

Obsoleted

Not Assigned