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- ChemComp-147: 4-nitrophenyl beta-D-galactopyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: 147
NameName: 4-nitrophenyl beta-D-galactopyranoside
Synonyms: 1-O-[P-NITROPHENYL]-BETA-D-GALACTOPYRANOSE; 4-nitrophenyl beta-D-galactoside; 4-nitrophenyl D-galactoside;

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Chemical information

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

1jyw

GAL

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 147 / Model coordinates PDB-ID: 1JYW / Parent comp.: GAL
History
Create componentSep 27, 2001
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify nameJul 17, 2020
Modify synonymsJul 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 10.04[O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1O)CO)cc2
CACTVS 3.341OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0c1cc(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-YBXAARCKSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-nitrophenyl beta-D-galactopyranoside
OpenEye OEToolkits 1.5.0(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.01-O-[P-nitrophenyl]-b-D-galactopyranose

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PDB entries

Showing all 6 items

PDB-1jyw:
E. COLI (lacZ) BETA-GALACTOSIDASE (E537Q) IN COMPLEX WITH PNPG

PDB-1krv:
Galactoside Acetyltransferase in Complex with CoA and PNP-beta-Gal

PDB-2wgz:
Crystal structure of alpha-1,3 galactosyltransferase (alpha3GT) in a complex with p-nitrophenyl-beta-galactoside (pNP-beta-Gal)

PDB-3zyf:
CRYSTAL STRUCTURE OF PA-IL LECTIN COMPLEXED WITH NPG AT 1.9 A RESOLUTION

PDB-4ccc:
STRUCTURE OF MOUSE GALACTOCEREBROSIDASE WITH 4NBDG: ENZYME-SUBSTRATE COMPLEX

PDB-4r6r:
Jacalin-carbohydrate interactions. Distortion of the ligand as a determinant of affinity.

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