ChemComp-GAT: 4-aminophenyl alpha-D-galactopyranoside

Basic information

• Entry: Database: PDB chemical components / ID: GAT
• Name: Name: 4-aminophenyl alpha-D-galactopyranoside; Synonyms: 4'-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE; P-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE; 4-aminophenyl alpha-D-galactoside

Chemical information

Composition

Formula: C₁₂H₁₇NO₆ / Number of atoms: 36 / Formula weight: 271.266 / Formal charge: 0

Others

1efi

GLA

Type: D-saccharide / PDB classification: ATOMS / Three letter code: GAT / Model coordinates PDB-ID: 1EFI / Parent comp.: GLA

History

Create component	Feb 9, 2000
Modify descriptor	Jun 4, 2011
Other modification	Jul 3, 2020
Modify parent residue	Jul 17, 2020
Modify name	Jul 17, 2020
Modify synonyms	Jul 17, 2020
Modify internal type	Jul 17, 2020
Modify linking type	Jul 17, 2020
Modify leaving atom flag	Jul 17, 2020

• External links: UniChem / ChemSpider / Brenda / DrugBank / PubChem / SureChEMBL / Wikipedia search / Google search

Details

SMILES

• ACDLabs 10.04: O(c1ccc(N)cc1)C2OC(C(O)C(O)C2O)CO
• CACTVS 3.341: Nc1ccc(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1
• OpenEye OEToolkits 1.5.0: c1cc(ccc1N)OC2C(C(C(C(O2)CO)O)O)O

SMILES CANONICAL

• CACTVS 3.341: Nc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
• OpenEye OEToolkits 1.5.0: c1cc(ccc1N)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O

InChI

• InChI 1.03: 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

InChIKey

• InChI 1.03: MIAKOEWBCMPCQR-IIRVCBMXSA-N

SYSTEMATIC NAME

• 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

IUPAC CARBOHYDRATE SYMBOL

• PDB-CARE 1.0: p-aminophenyl-a-D-galactopyranoside

PDB entries

Showing all 1 items

PDB-1efi:
HEAT-LABILE ENTEROTOXIN B-PENTAMER COMPLEXED WITH PARA-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE