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- ChemComp-AXP: (1S)-4-acetamido-1,5-anhydro-2,4-dideoxy-1-phosphono-D-glycero-D-... -

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Basic information

EntryDatabase: PDB chemical components / ID: AXP
NameName: (1S)-4-acetamido-1,5-anhydro-2,4-dideoxy-1-phosphono-D-glycero-D-galacto-octitol
Synonyms: 4-ACETAMIDO-2,4-DIDEXOY-D-GLYCERO-BETA-D-GALACTO-OCTOPYRANOSYLPHOSPHONIC ACID (AN AXIAL PHOSPHONATE)

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Chemical information

Composition
Formula: C10H20NO9P / Number of atoms: 41 / Formula weight: 329.241 / Formal charge: 0
Others

1dil

Type: D-saccharide / PDB classification: ATOMS / Three letter code: AXP / Model coordinates PDB-ID: 1DIL
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 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 / DrugBank / Nikkaji / PubChem / 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)C1OC(C(NC(=O)C)C(O)C1)C(O)C(O)CO
CACTVS 3.341CC(=O)N[CH]1[CH](O)C[CH](O[CH]1[CH](O)[CH](O)CO)[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CO)O)O)P(=O)(O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C10H20NO9P/c1-4(13)11-8-5(14)2-7(21(17,18)19)20-10(8)9(16)6(15)3-12/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)(H2,17,18,19)/t5-,6+,7-,8+,9+,10+/m0/s1

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InChIKey

InChI 1.03QITAGYVZDNZULE-HDBWYCHPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S)-4-(acetylamino)-1,5-anhydro-2,4-dideoxy-1-phosphono-D-glycero-D-galacto-octitol
OpenEye OEToolkits 1.5.0[(2S,4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]phosphonic acid

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PDB entries

Showing all 2 items

PDB-1dil:
SIALIDASE FROM SALMONELLA TYPHIMURIUM COMPLEXED WITH APANA AND EPANA INHIBITORS

PDB-1inw:
A SIALIC ACID DERIVED PHOSPHONATE ANALOG INHIBITS DIFFERENT STRAINS OF INFLUENZA VIRUS NEURAMINIDASE WITH DIFFERENT EFFICIENCIES

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