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- ChemComp-SIO: methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-... -

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Basic information

EntryDatabase: PDB chemical components / ID: SIO
NameName: methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
Synonyms: methyl 4,9-di-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid; methyl

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Chemical information

Composition
Formula: C16H25NO11 / Number of atoms: 53 / Formula weight: 407.37 / Formal charge: 0
Others

3cl5

SIA

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: SIO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CL5 / Parent comp.: SIA
History
Create componentMar 20, 2008
Modify synonymsFeb 21, 2011
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify parent residueJul 17, 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 / PubChem / ZINC / 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 12.01O=C(OCC(O)C(O)C1OC(OC)(C(=O)O)CC(OC(=O)C)C1NC(=O)C)C
CACTVS 3.370CO[C]1(C[CH](OC(C)=O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)COC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.0CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)O)(C(=O)O)OC)OC(=O)C

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SMILES CANONICAL

CACTVS 3.370CO[C@@]1(C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)COC(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](COC(=O)C)O)O)(C(=O)O)OC)OC(=O)C

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InChI

InChI 1.03InChI=1S/C16H25NO11/c1-7(18)17-12-11(27-9(3)20)5-16(25-4,15(23)24)28-14(12)13(22)10(21)6-26-8(2)19/h10-14,21-22H,5-6H2,1-4H3,(H,17,18)(H,23,24)/t10-,11+,12-,13-,14-,16-/m1/s1

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InChIKey

InChI 1.03PJCATKAGSUTUJA-NVWMEEMDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 4,9-di-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
OpenEye OEToolkits 1.7.0(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxy-propyl]-2-methoxy-oxane-2-carboxylic acid

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PDB entries

Showing all 4 items

PDB-3cl5:
Structure of coronavirus hemagglutinin-esterase in complex with 4,9-O-diacetyl sialic acid

PDB-3i1l:
Structure of porcine torovirus Hemagglutinin-Esterase in complex with its receptor

PDB-4c7w:
Crystal structure of Mouse Hepatitis virus strain S Hemagglutinin- esterase in complex with 4-O-acetylated sialic acid

PDB-9fag:
Human adenovirus type 36 fiber knob in complex with 4,9-O,5-N-triacetylneuraminic acid

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