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- ChemComp-IPT: 1-methylethyl 1-thio-beta-D-galactopyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: IPT
NameName: 1-methylethyl 1-thio-beta-D-galactopyranoside
Synonyms: ISOPROPYL-1-BETA-D-THIOGALACTOSIDE; 1-(ISOPROPYLTHIO)-BETA-GALACTOPYRANSIDE; 1-methylethyl 1-thio-beta-D-galactoside;

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Chemical information

Composition
Formula: C9H18O5S / Number of atoms: 33 / Formula weight: 238.301 / Formal charge: 0
Others

1lbh

Type: D-saccharide / PDB classification: ATOMS / Three letter code: IPT / Model coordinates PDB-ID: 1LBH
History
Create componentJul 8, 1999
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 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 10.04S(C(C)C)C1OC(C(O)C(O)C1O)CO
CACTVS 3.341CC(C)S[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CC(C)SC1C(C(C(C(O1)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0CC(C)S[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1

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InChIKey

InChI 1.03BPHPUYQFMNQIOC-NXRLNHOXSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-methylethyl 1-thio-beta-D-galactopyranoside
OpenEye OEToolkits 1.5.0(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyl-oxane-3,4,5-triol

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.0isopropyl-1-b-D-thiogalactoside

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PDB entries

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