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- ChemComp-SI3: 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: SI3
NameName: 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid
Synonyms: N-acetylneuraminic acid, ketone form

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Chemical information

Composition
Formula: C11H19NO9 / Number of atoms: 40 / Formula weight: 309.27 / Formal charge: 0
Others

4imf

Type: D-SACCHARIDE / PDB classification: ATOMS / Three letter code: SI3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IMF
History
Create componentJan 4, 2013
Initial releaseNov 6, 2013
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / GtoPharmacology / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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(O)C(=O)CC(O)C(NC(=O)C)C(O)C(O)C(O)CO
CACTVS 3.370CC(=O)N[CH]([CH](O)CC(=O)C(O)=O)[CH](O)[CH](O)[CH](O)CO
OpenEye OEToolkits 1.7.6CC(=O)NC(C(CC(=O)C(=O)O)O)C(C(C(CO)O)O)O

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SMILES CANONICAL

CACTVS 3.370CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO
OpenEye OEToolkits 1.7.6CC(=O)N[C@H]([C@H](CC(=O)C(=O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O

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InChI

InChI 1.03InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1

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InChIKey

InChI 1.03KBGAYAKRZNYFFG-BOHATCBPSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid
OpenEye OEToolkits 1.7.6(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentakis(oxidanyl)-2-oxidanylidene-nonanoic acid

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PDB entries

Showing all 3 items

PDB-4bwl:
Structure of the Y137A mutant of E. coli N-acetylneuraminic acid lyase in complex with pyruvate, N-acetyl-D-mannosamine and N- acetylneuraminic acid

PDB-4imf:
Crystal Structure of Pasteurella multocida N-Acetyl-D-Neuraminic acid lyase K164 mutant complexed with N-Acetylneuraminic acid

PDB-6rd1:
Ruminococcus gnavus sialic acid aldolase catalytic lysine mutant in complex with sialic acid

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