Chemical Components in the PDB

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26Q : Summary

Code

26Q

One-letter code

X

Molecule name

N-[(2E)-3-(biphenyl-4-yl)prop-2-enoyl]-beta-D-glucopyranosylamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2E)-3-(biphenyl-4-yl)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-phenylphenyl)prop-2-enamide

Formula

C21 H23 N O6

Formal charge

0

Molecular weight

385.41 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1OC(C(O)C(O)C1O)CO)\C=C\c3ccc(c2ccccc2)cc3
SMILES CACTVS 3.385 OC[CH]1O[CH](NC(=O)C=Cc2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2ccc(cc2)C=CC(=O)NC3C(C(C(C(O3)CO)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@@H](NC(=O)\C=C\c2ccc(cc2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2ccc(cc2)/C=C/C(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

IUPAC InChI

InChI=1S/C21H23NO6/c23-12-16-18(25)19(26)20(27)21(28-16)22-17(24)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-11,16,18-21,23,25-27H,12H2,(H,22,24)/b11-8+/t16-,18-,19+,20-,21-/m1/s1

IUPAC InChI key

BXIQZJVUHNZTDW-KLXRIHHNSA-N
26Q

wwPDB Information

Atom count

51 (28 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