Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

26M : Summary

Code

26M

One-letter code

X

Molecule name

N-[(biphenyl-4-yloxy)acetyl]-beta-D-glucopyranosylamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(biphenyl-4-yloxy)acetyl]-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.7.6 N-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2-(4-phenylphenoxy)ethanamide

Formula

C20 H23 N O7

Formal charge

0

Molecular weight

389.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1OC(C(O)C(O)C1O)CO)COc3ccc(c2ccccc2)cc3
SMILES CACTVS 3.385 OC[CH]1O[CH](NC(=O)COc2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2ccc(cc2)OCC(=O)NC3C(C(C(C(O3)CO)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@@H](NC(=O)COc2ccc(cc2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2ccc(cc2)OCC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

IUPAC InChI

InChI=1S/C20H23NO7/c22-10-15-17(24)18(25)19(26)20(28-15)21-16(23)11-27-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15,17-20,22,24-26H,10-11H2,(H,21,23)/t15-,17-,18+,19-,20-/m1/s1

IUPAC InChI key

NSADEBQKFSASLM-XIKSMUEASA-N
26M

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