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- ChemComp-9PG: 4-nitrophenyl alpha-D-galactopyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: 9PG
NameName: 4-nitrophenyl alpha-D-galactopyranoside
Synonyms: 4-nitrophenyl alpha-D-galactoside; 4-nitrophenyl D-galactoside; 4-nitrophenyl galactoside

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Chemical information

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

4zyr

GLA

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 9PG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZYR / Parent comp.: GLA
History
Create componentMay 22, 2015
Initial releaseJul 29, 2015
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 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 12.01C(C1OC(C(C(C1O)O)O)Oc2ccc([N+]([O-])=O)cc2)O
CACTVS 3.385OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.9.2c1cc(ccc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O

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InChI

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

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InChIKey

InChI 1.03IFBHRQDFSNCLOZ-IIRVCBMXSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-nitrophenyl alpha-D-galactopyranoside
OpenEye OEToolkits 1.9.2(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol

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PDB entries

Showing all 4 items

PDB-4zyr:
Crystal structure of E. coli Lactose permease G46W/G262W bound to p-nitrophenyl alpha-D-galactopyranoside (alpha-NPG)

PDB-6c9w:
Crystal Structure of a ligand bound LacY/Nanobody Complex

PDB-6lck:
TtGalA, alpha-galactosidase from Thermus thermophilus in complex with p-nitrophenyl alpha-D-galactopyranoside (alpha-NPG)

PDB-7l17:
Crystal structure of sugar-bound melibiose permease MelB

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