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- ChemComp-ANA: methyl 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galac... -

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Basic information

EntryDatabase: PDB chemical components / ID: ANA
NameName: methyl 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
Synonyms: 4-O-ACETYL-ALPHA-2-OMETHYL-5-N-ACETYL-ALPHA-D-NEURAMINIC ACID; methyl

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Chemical information

Composition
Formula: C14H23NO10 / Number of atoms: 48 / Formula weight: 365.333 / Formal charge: 0
Others

1hgi

SIA

Type: D-saccharide / PDB classification: ATOMS / Three letter code: ANA / Model coordinates PDB-ID: 1HGI / Parent comp.: SIA
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 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 10.04O=C(O)C1(OC)OC(C(O)C(O)CO)C(NC(=O)C)C(OC(=O)C)C1
CACTVS 3.341CO[C]1(C[CH](OC(C)=O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC)OC(=O)C

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SMILES CANONICAL

CACTVS 3.341CO[C@@]1(C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC)OC(=O)C

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InChI

InChI 1.03InChI=1S/C14H23NO10/c1-6(17)15-10-9(24-7(2)18)4-14(23-3,13(21)22)25-12(10)11(20)8(19)5-16/h8-12,16,19-20H,4-5H2,1-3H3,(H,15,17)(H,21,22)/t8-,9+,10-,11-,12-,14-/m1/s1

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InChIKey

InChI 1.03LWHOUUJWFGBXPR-SVALUAMDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl 4-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
OpenEye OEToolkits 1.5.0(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.04-O-acetyl-2-O-methyl-5-N-acetyl-a-D-neuraminic acid

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PDB entries

Showing all 3 items

PDB-1hgi:
BINDING OF INFLUENZA VIRUS HEMAGGLUTININ TO ANALOGS OF ITS CELL-SURFACE RECEPTOR, SIALIC ACID: ANALYSIS BY PROTON NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY AND X-RAY CRYSTALLOGRAPHY

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

PDB-9fah:
Human adenovirus type 37 fiber knob in complex with 4-O,5-N-diacetylneuraminic acid

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