Chemical Components in the PDB

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GAT : Summary

Code

GAT

One-letter code

X

Molecule name

4-aminophenyl alpha-D-galactopyranoside

Systematic names

ProgramVersionName
ACDLabs 10.04 4-aminophenyl alpha-D-galactopyranoside
OpenEye OEToolkits 1.5.0 (2R,3R,4S,5R,6R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Formula

C12 H17 N O6

Formal charge

0

Molecular weight

271.266 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(c1ccc(N)cc1)C2OC(C(O)C(O)C2O)CO
SMILES CACTVS 3.341 Nc1ccc(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1N)OC2C(C(C(C(O2)CO)O)O)O
Canonical SMILES CACTVS 3.341 Nc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1N)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O

IUPAC InChI

InChI=1S/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9+,10+,11-,12+/m1/s1

IUPAC InChI key

MIAKOEWBCMPCQR-IIRVCBMXSA-N
GAT

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

GLA

Defined at

2000-02-09

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned