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- ChemComp-PSG: 4-nitrophenyl 1-thio-beta-D-glucopyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: PSG
NameName: 4-nitrophenyl 1-thio-beta-D-glucopyranoside
Synonyms: PARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE; 4-nitrophenyl 1-thio-beta-D-glucoside; 4-nitrophenyl

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Chemical information

Composition
Formula: C12H15NO7S / Number of atoms: 36 / Formula weight: 317.315 / Formal charge: 0
Others

1e1f

Type: D-saccharide / PDB classification: ATOMS / Three letter code: PSG / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1E1F
History
Create componentMay 3, 2000
Modify descriptorJun 4, 2011
Other modificationJul 3, 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)c2ccc(SC1OC(C(O)C(O)C1O)CO)cc2
CACTVS 3.341OC[CH]1O[CH](Sc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])SC2C(C(C(C(O2)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@@H](Sc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])SC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C12H15NO7S/c14-5-8-9(15)10(16)11(17)12(20-8)21-7-3-1-6(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 1.03IXFOBQXJWRLXMD-ZIQFBCGOSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-nitrophenyl 1-thio-beta-D-glucopyranoside
OpenEye OEToolkits 1.5.0(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(4-nitrophenyl)sulfanyl-oxane-3,4,5-triol

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.0para-nitrophenyl-1-thio-b-D-glucopyranoside

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PDB entries

Showing all 1 items

PDB-1e1f:
Crystal structure of a Monocot (Maize ZMGlu1) beta-glucosidase in complex with p-Nitrophenyl-beta-D-thioglucoside

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