Chemical Components in the PDB

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4A4 : Summary

Code

4A4

One-letter code

X

Molecule name

N/A4-O-[2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL]-BETA-D-GALACTOPYRANOSE

Systematic names

ProgramVersionName
ACDLabs 12.01 4-O-[2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-beta-D-galactopyranose
OpenEye OEToolkits 1.9.2 N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-4,5-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(O)C(OC2OC1C(OC(O)C(O)C1O)CO)CO)C
SMILES CACTVS 3.385 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO
SMILES OpenEye OEToolkits 1.9.2 CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)O)O)CO)CO)O)O
Canonical SMILES CACTVS 3.385 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)CO)O)O

IUPAC InChI

InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)8(19)5(2-16)25-14(7)26-12-6(3-17)24-13(23)11(22)10(12)21/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

DRHGSSXSNNHAAL-GYGCLDJXSA-N
4A4

wwPDB Information

Atom count

51 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-10-06

Last modified at

2019-12-06

Status

Released

Obsoleted

Not Assigned