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- ChemComp-145: 2-nitrophenyl beta-D-galactopyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: 145
NameName: 2-nitrophenyl beta-D-galactopyranoside
Synonyms: 1-O-[O-NITROPHENYL]-BETA-D-GALACTOPYRANOSE; 2-nitrophenyl beta-D-galactoside; 2-nitrophenyl D-galactoside;

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Chemical information

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

1jyv

GAL

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 145 / Model coordinates PDB-ID: 1JYV / Parent comp.: GAL
History
Create componentSep 26, 2001
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 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)c2c(OC1OC(C(O)C(O)C1O)CO)cccc2
CACTVS 3.341OC[CH]1O[CH](Oc2ccccc2[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)[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](Oc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)[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)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1

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InChIKey

InChI 1.03KUWPCJHYPSUOFW-YBXAARCKSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-nitrophenyl beta-D-galactopyranoside
OpenEye OEToolkits 1.5.0(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol

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IUPAC CARBOHYDRATE SYMBOL

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

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PDB entries

Showing all 5 items

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

PDB-2pe5:
Crystal Structure of the Lac Repressor bound to ONPG in repressed state

PDB-6aoy:
F9 pilus adhesin FmlH lectin domain from E. coli UTI89 co-crystallized with o-nitrophenyl beta-galactoside (ONPG)

PDB-6arm:
F9 pilus adhesin FmlH lectin domain from E. coli UTI89 co-crystallized with o-nitrophenyl beta-galactoside (ONPG)

PDB-6sec:
Cold-adapted beta-D-galactosidase from Arthrobacter sp. 32cBon complex with ONPG

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