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- ChemComp-Q3M: Methyl 2-(acetylamino)-2-deoxy-1-thio-alpha-D-galactopyranose -

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Basic information

EntryDatabase: PDB chemical components / ID: Q3M
NameName: Methyl 2-(acetylamino)-2-deoxy-1-thio-alpha-D-galactopyranose
Synonyms: N-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4-(hydroxymethyl)-6-(methylsulfanyl)cyclohexyl]acetamide

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Chemical information

Composition
Formula: C10H19NO4S / Number of atoms: 35 / Formula weight: 249.327 / Formal charge: 0
Others

6u70
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q3M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6U70
History
Create componentSep 16, 2019
Modify synonymsSep 25, 2019
Modify synonymsJun 5, 2020
Modify linking typeJul 23, 2020
Initial releaseMar 31, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01CSC1CC(CO)C(O)C(O)C1NC(C)=O
CACTVS 3.385CS[CH]1C[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O
OpenEye OEToolkits 2.0.7CC(=O)NC1C(CC(C(C1O)O)CO)SC

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SMILES CANONICAL

CACTVS 3.385CS[C@H]1C[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
OpenEye OEToolkits 2.0.7CC(=O)N[C@H]1[C@H](C[C@@H]([C@@H]([C@@H]1O)O)CO)SC

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InChI

InChI 1.03InChI=1S/C10H19NO4S/c1-5(13)11-8-7(16-2)3-6(4-12)9(14)10(8)15/h6-10,12,14-15H,3-4H2,1-2H3,(H,11,13)/t6-,7+,8+,9+,10-/m1/s1

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InChIKey

InChI 1.03ZYKRTEHWXBHGOU-SQQIUAQRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4-(hydroxymethyl)-6-(methylsulfanyl)cyclohexyl]acetamide
OpenEye OEToolkits 2.0.7~{N}-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4-(hydroxymethyl)-6-methylsulfanyl-2,3-bis(oxidanyl)cyclohexyl]ethanamide

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PDB entries

Showing all 1 items

PDB-6xiy:
Crystal Structure of the Carbohydrate Recognition Domain of the Human Macrophage Galactose C-Type Lectin Bound to methyl 2-(acetylamino)-2-deoxy-1-thio-alpha-D-galactopyranose

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