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- ChemComp-PTQ: 2-phenylethyl 1-thio-beta-D-galactopyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: PTQ
NameName: 2-phenylethyl 1-thio-beta-D-galactopyranoside / Synonyms: 2-Phenylethyl beta-D-thiogalactoside, PETG

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Chemical information

Composition
Formula: C14H20O5S / Number of atoms: 40 / Formula weight: 300.371 / Formal charge: 0
Others

3ogv

Type: D-saccharide / PDB classification: ATOMS / Three letter code: PTQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OGV
History
Create componentAug 26, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 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 12.01S(CCc1ccccc1)C2OC(C(O)C(O)C2O)CO
CACTVS 3.370OC[CH]1O[CH](SCCc2ccccc2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCSC2C(C(C(C(O2)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.370OC[C@H]1O[C@@H](SCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCS[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/C14H20O5S/c15-8-10-11(16)12(17)13(18)14(19-10)20-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11+,12+,13-,14+/m1/s1

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InChIKey

InChI 1.03ZNAMMSOYKPMPGC-HTOAHKCRSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-phenylethyl 1-thio-beta-D-galactopyranoside
OpenEye OEToolkits 1.7.0(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-phenethylsulfanyl-oxane-3,4,5-triol

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PDB entries

Showing all 4 items

PDB-3ogv:
Complex structure of beta-galactosidase from Trichoderma reesei with PETG

PDB-5a1a:
2.2 A resolution cryo-EM structure of beta-galactosidase in complex with a cell-permeant inhibitor

PDB-6cvm:
Atomic resolution cryo-EM structure of beta-galactosidase

PDB-6tte:
Beta-galactosidase in complex with PETG

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