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- ChemComp-GAA: 3-nitrophenyl alpha-D-galactopyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: GAA
NameName: 3-nitrophenyl alpha-D-galactopyranoside
Synonyms: METANITROPHENYL-ALPHA-D-GALACTOSIDE; 3-nitrophenyl alpha-D-galactoside; 3-nitrophenyl D-galactoside; 3-nitrophenyl

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Chemical information

Composition
Formula: C12H15NO8 / Number of atoms: 36 / Formula weight: 301.249 / Formal charge: 0
Others

1eei

GLA

Type: D-saccharide / PDB classification: ATOMS / Three letter code: GAA / Model coordinates PDB-ID: 1EEI / Parent comp.: GLA
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04[O-][N+](=O)c2cc(OC1OC(C(O)C(O)C1O)CO)ccc2
CACTVS 3.341OC[CH]1O[CH](Oc2cccc(c2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1cc(cc(c1)OC2C(C(C(C(O2)CO)O)O)O)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@H](Oc2cccc(c2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0c1cc(cc(c1)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-2-6(4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12+/m1/s1

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InChIKey

InChI 1.03VCCMGHVCRFMITI-IIRVCBMXSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-nitrophenyl alpha-D-galactopyranoside
OpenEye OEToolkits 1.5.0(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(3-nitrophenoxy)oxane-3,4,5-triol

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.0metanitrophenyl-a-D-galactoside

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PDB entries

Showing all 2 items

PDB-1eei:
CHOLERA TOXIN B-PENTAMER COMPLEXED WITH METANITROPHENYL-ALPHA-D-GALACTOSE

PDB-1lt6:
HEAT-LABILE ENTEROTOXIN B-PENTAMER COMPLEXED WITH METANITROPHENYLGALACTOSIDE

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