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- ChemComp-9TM: (2~{R},3~{R},4~{R},5~{R})-3-acetamido-2-[(1~{R},2~{R})-1,2-bis(ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9TM
NameName: (2~{R},3~{R},4~{R},5~{R})-3-acetamido-2-[(1~{R},2~{R})-1,2-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid

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Chemical information

Composition
Formula: C11H17FNO7 / Number of atoms: 37 / Formula weight: 294.254 / Formal charge: 1
Others

5w2y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9TM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5W2Y
History
Create componentJun 7, 2017
Modify formulaJun 13, 2017
Initial releaseFeb 21, 2018
External linksUniChem / ChemSpider / PubChem / 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=1C(F)C(C(C([O+]=1)C(O)C(C)O)NC(=O)C)O
CACTVS 3.385C[CH](O)[CH](O)[CH]1[O+]=C([CH](F)[CH](O)[CH]1NC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.6CC(C(C1C(C(C(C(=[O+]1)C(=O)O)F)O)NC(=O)C)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@@H](O)[C@@H]1[O+]=C([C@H](F)[C@H](O)[C@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.6C[C@H]([C@H]([C@H]1[C@@H]([C@H]([C@H](C(=[O+]1)C(=O)O)F)O)NC(=O)C)O)O

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InChI

InChI 1.03InChI=1S/C11H16FNO7/c1-3(14)7(16)10-6(13-4(2)15)8(17)5(12)9(20-10)11(18)19/h3,5-8,10,14,16-17H,1-2H3,(H-,13,15,18,19)/p+1/t3-,5-,6-,7-,8+,10-/m1/s1

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InChIKey

InChI 1.03DTEWGJXDNGDFKL-IHBVAVKPSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R,4R,5R)-3-(acetylamino)-6-carboxy-2-[(1R,2R)-1,2-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyranium (non-preferred name)
OpenEye OEToolkits 2.0.6(2~{R},3~{R},4~{R},5~{R})-3-acetamido-2-[(1~{R},2~{R})-1,2-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5w2y:
INFLUENZA VIRUS NEURAMINIDASE N9 IN COMPLEX WITH 9-DEOXYGENATED 2,3-DIFLUORO-N-ACETYLNEURAMINIC ACID

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