Chemical Components in the PDB

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26Y : Summary

Code

26Y

One-letter code

X

Molecule name

N-{(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}-beta-D-glucopyranosylamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.7.6 (E)-N-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide

Formula

C18 H25 N O6

Formal charge

0

Molecular weight

351.394 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1OC(C(O)C(O)C1O)CO)\C=C\c2ccc(cc2)C(C)C
SMILES CACTVS 3.385 CC(C)c1ccc(C=CC(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1
SMILES OpenEye OEToolkits 1.7.6 CC(C)c1ccc(cc1)C=CC(=O)NC2C(C(C(C(O2)CO)O)O)O
Canonical SMILES CACTVS 3.385 CC(C)c1ccc(/C=C/C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)c1ccc(cc1)/C=C/C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

IUPAC InChI

InChI=1S/C18H25NO6/c1-10(2)12-6-3-11(4-7-12)5-8-14(21)19-18-17(24)16(23)15(22)13(9-20)25-18/h3-8,10,13,15-18,20,22-24H,9H2,1-2H3,(H,19,21)/b8-5+/t13-,15-,16+,17-,18-/m1/s1

IUPAC InChI key

OPYZIUIJGFRFFX-AWRGUQPNSA-N
26Y

wwPDB Information

Atom count

50 (25 without Hydrogen)

Polymer type

Saccharide

Type description

SACCHARIDE

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-04

Last modified at

2014-07-18

Status

Released

Obsoleted

Not Assigned