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- ChemComp-K99: (2R,3R,4R,5R,6S)-2,3-bis(fluoranyl)-4,5-bis(oxidanyl)-6-[(1R,2R)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: K99
NameName: (2R,3R,4R,5R,6S)-2,3-bis(fluoranyl)-4,5-bis(oxidanyl)-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
Synonyms: (2R,3R,4R,5R,6S)-2,3-DIFLUORO-4,5-DIHYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC ACID

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Chemical information

Composition
Formula: C9H14F2O8 / Number of atoms: 33 / Formula weight: 288.199 / Formal charge: 0
Others

2xzk

Type: D-saccharide / PDB classification: ATOMS / Three letter code: K99 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XZK
History
Create componentNov 26, 2010
Modify descriptorJun 4, 2011
Other modificationJul 3, 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

CACTVS 3.352OC[CH](O)[CH](O)[CH]1O[C](F)([CH](F)[CH](O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.6.1C(C(C(C1C(C(C(C(O1)(C(=O)O)F)F)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.352OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](F)([C@H](F)[C@H](O)[C@H]1O)C(O)=O
OpenEye OEToolkits 1.6.1C([C@H]([C@H]([C@H]1[C@@H]([C@H]([C@H]([C@@](O1)(C(=O)O)F)F)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C9H14F2O8/c10-7-5(16)4(15)6(3(14)2(13)1-12)19-9(7,11)8(17)18/h2-7,12-16H,1H2,(H,17,18)/t2-,3-,4-,5-,6+,7-,9-/m1/s1

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InChIKey

InChI 1.03KSUIKNBQJWNZMW-AWLRDIFTSA-N

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PDB entries

Showing all 2 items

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

PDB-7p1e:
Structure of KDNase from Aspergillus Terrerus in complex with 2,3-difluoro-2-keto-3-deoxynononic acid

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