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- ChemComp-KDM: deamino-alpha-neuraminic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: KDM
NameName: deamino-alpha-neuraminic acid
Synonyms: alpha-deaminoneuraminic acid; 3-deoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid; sialic acid;

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Chemical information

Composition
Formula: C9H16O9 / Number of atoms: 34 / Formula weight: 268.218 / Formal charge: 0
Others

2xzi

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: KDM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XZI
History
Create componentNov 26, 2010
Modify descriptorJun 4, 2011
Other modificationAug 12, 2019
Other modificationDec 19, 2019
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 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

CACTVS 3.352OC[CH](O)[CH](O)[CH]1O[C](O)(C[CH](O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.6.1C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)O)O

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SMILES CANONICAL

CACTVS 3.352OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C[C@H](O)[C@H]1O)C(O)=O
OpenEye OEToolkits 1.6.1C1[C@@H]([C@H]([C@@H](O[C@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)O)O

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InChI

InChI 1.03InChI=1S/C9H16O9/c10-2-4(12)6(14)7-5(13)3(11)1-9(17,18-7)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/t3-,4+,5+,6+,7+,9+/m0/s1

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InChIKey

InChI 1.03CLRLHXKNIYJWAW-LSRLBZCKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(2R,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

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CONDENSED IUPAC CARBOHYDRATE SYMBOL

GMML 1.0DKdnpa

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COMMON NAME

GMML 1.02-keto-3-deoxy-a-D-nonulopyranosic acid

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.0a-D-Kdnp

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SNFG CARBOHYDRATE SYMBOL

GMML 1.0Kdn

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PDB entries

Showing all 5 items

PDB-2xzi:
THE ASPERGILLUS FUMIGATUS SIALIDASE IS A KDNASE: STRUCTURAL AND MECHANISTIC INSIGHTS

PDB-7p1d:
Structure of KDNase from Aspergillus Terrerus in complex with 2-keto-3-deoxynononic acid

PDB-7p1o:
Structure of KDNase from Aspergillus Terrerus in complex with 2-keto-3-deoxynononic acid

PDB-7p1q:
Structure of KDNase from Trichophyton Rubrum in complex with 2-keto-3-deoxynononic acid

PDB-7p1u:
Structure of KDNase from Trichophyton Rubrum in complex with 2-keto-3-deoxynononic acid

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