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- ChemComp-SID: methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-alpha-... -

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Basic information

EntryDatabase: PDB chemical components / ID: SID
NameName: methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
Synonyms: methyl 9-S-acetyl-5-(acetylamino)-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;

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Chemical information

Composition
Formula: C14H23NO9S / Number of atoms: 48 / Formula weight: 381.399 / Formal charge: 0
Others

3i27

Type: D-saccharide / PDB classification: ATOMS / Three letter code: SID / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3I27
History
Create componentJul 24, 2009
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 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 11.02O=C(SCC(O)C(O)C1OC(OC)(C(=O)O)CC(O)C1NC(=O)C)C
CACTVS 3.352CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CSC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.0CC(=O)NC1C(CC(OC1C(C(CSC(=O)C)O)O)(C(=O)O)OC)O

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SMILES CANONICAL

CACTVS 3.352CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CSC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.0CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CSC(=O)C)O)O)(C(=O)O)OC)O

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InChI

InChI 1.03InChI=1S/C14H23NO9S/c1-6(16)15-10-8(18)4-14(23-3,13(21)22)24-12(10)11(20)9(19)5-25-7(2)17/h8-12,18-20H,4-5H2,1-3H3,(H,15,16)(H,21,22)/t8-,9+,10+,11+,12+,14+/m0/s1

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InChIKey

InChI 1.03QHXQSHGOUBTADZ-KXEMTNKZSA-N

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SYSTEMATIC NAME

ACDLabs 11.02methyl 9-S-acetyl-5-(acetylamino)-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
OpenEye OEToolkits 1.6.1(2R,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-ethanoylsulfanyl-1,2-dihydroxy-propyl]-4-hydroxy-2-methoxy-oxane-2-carboxylic

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PDB entries

Showing all 1 items

PDB-3i27:
Structure of bovine torovirus Hemagglutinin-Esterase in complex with receptor

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