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- ChemComp-9WM: (2~{R},3~{R},5~{R})-3-acetamido-5-fluoranyl-2-[(1~{R},2~{R})-1,2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9WM
NameName: (2~{R},3~{R},5~{R})-3-acetamido-5-fluoranyl-2-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]-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

5w26

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9WM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5W26
History
Create componentJun 19, 2017
Initial releaseFeb 21, 2018
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

ACDLabs 12.01OC(=O)C=1C(F)CC(C([O+]=1)C(O)C(CO)O)NC(=O)C
CACTVS 3.385CC(=O)N[CH]1C[CH](F)C(=[O+][CH]1[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 2.0.6CC(=O)NC1CC(C(=[O+]C1C(C(CO)O)O)C(=O)O)F

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C11H16FNO7/c1-4(15)13-6-2-5(12)9(11(18)19)20-10(6)8(17)7(16)3-14/h5-8,10,14,16-17H,2-3H2,1H3,(H-,13,15,18,19)/p+1/t5-,6-,7-,8-,10-/m1/s1

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InChIKey

InChI 1.03JMALISIZGRCKCG-VRRGKTLJSA-O

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5w26:
INFLUENZA VIRUS NEURAMINIDASE N9 IN COMPLEX WITH 4-DEOXYGENATED 2,3-DIFLUORO-N-ACETYLNEURAMINIC ACID

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