Chemical Components in the PDB

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3ZW : Summary

Code

3ZW

One-letter code

X

Molecule name

2-(acetylamino)-2-deoxy-4-O-beta-D-galactofuranosyl-alpha-D-glucopyranose

Synonyms

Galf-GlcNAc

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(acetylamino)-2-deoxy-4-O-beta-D-galactofuranosyl-alpha-D-glucopyranose
OpenEye OEToolkits 1.9.2 N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S)-5-[(1R)-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-2,4-bis(oxidanyl)oxan-3-yl]ethanamide

Formula

C14 H25 N O11

Formal charge

0

Molecular weight

383.348 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC2C(O)C(OC1OC(C(O)CO)C(O)C1O)C(OC2O)CO)C
SMILES CACTVS 3.385 CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH]([CH](O)CO)[CH](O)[CH]2O)[CH]1O
SMILES OpenEye OEToolkits 1.9.2 CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(O2)C(CO)O)O)O)O
Canonical SMILES CACTVS 3.385 CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O)O

IUPAC InChI

InChI=1S/C14H25NO11/c1-4(18)15-7-8(20)12(6(3-17)24-13(7)23)26-14-10(22)9(21)11(25-14)5(19)2-16/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10-,11+,12-,13+,14+/m1/s1

IUPAC InChI key

XDJSTHFKZUCWKK-WHPAFNSRSA-N

Has sub-components

GZL
3ZW

wwPDB Information

Atom count

51 (26 without Hydrogen)

Polymer type

Saccharide

Type description

saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-19

Last modified at

2020-07-17

Status

Obsolete

Obsoleted

Not Assigned