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- ChemComp-DO8: 3-deoxy-8-O-phosphono-alpha-D-manno-oct-2-ulopyranosonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: DO8
NameName: 3-deoxy-8-O-phosphono-alpha-D-manno-oct-2-ulopyranosonic acid
Synonyms: 3-DEOXY-D-MANNO-2-OCTULOSONATE-8-PHOSPHATE; 3-deoxy-8-O-phosphono-alpha-D-manno-oct-2-ulosonic acid;

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Chemical information

Composition
Formula: C8H15O11P / Number of atoms: 35 / Formula weight: 318.172 / Formal charge: 0
Others

KDO

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: DO8 / Parent comp.: KDO
History
Create componentAug 18, 2004
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 / Brenda / ChEBI / Nikkaji / PubChem / PubChem_TPharma / 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 10.04O=P(O)(O)OCC(O)C1OC(O)(C(=O)O)CC(O)C1O
CACTVS 3.341O[CH](CO[P](O)(O)=O)[CH]1O[C](O)(C[CH](O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.5.0C1C(C(C(OC1(C(=O)O)O)C(COP(=O)(O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@H](CO[P](O)(O)=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O
OpenEye OEToolkits 1.5.0C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](COP(=O)(O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/t3-,4-,5-,6-,8-/m1/s1

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InChIKey

InChI 1.03IZZNRKJLBIYBJN-HXUQBWEZSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-deoxy-8-O-phosphono-alpha-D-manno-oct-2-ulopyranosonic acid
OpenEye OEToolkits 1.5.0(2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-phosphonooxy-ethyl]oxane-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1x6u:
KDO8P synthase in it's binary complex with the product KDO8P

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