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- ChemComp-9SM: (2R,3R,4R,5R,6S)-5-acetamido-6-[(2S)-2,3-bis(oxidanyl)propyl]-2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9SM
NameName: (2R,3R,4R,5R,6S)-5-acetamido-6-[(2S)-2,3-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-carboxylic acid
Synonyms: (2~{R},3~{R},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{S})-2,3-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-c

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Chemical information

Composition
Formula: C11H17F2NO7 / Number of atoms: 38 / Formula weight: 313.252 / Formal charge: 0
Others

5w2u

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 9SM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5W2U
History
Create componentJun 7, 2017
Initial releaseFeb 21, 2018
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

ACDLabs 12.01OC(C1(OC(CC(CO)O)C(C(C1F)O)NC(=O)C)F)=O
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](F)[C](F)(O[CH]1C[CH](O)CO)C(O)=O
OpenEye OEToolkits 2.0.6CC(=O)NC1C(OC(C(C1O)F)(C(=O)O)F)CC(CO)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C11H17F2NO7/c1-4(16)14-7-6(2-5(17)3-15)21-11(13,10(19)20)9(12)8(7)18/h5-9,15,17-18H,2-3H2,1H3,(H,14,16)(H,19,20)/t5-,6-,7-,8+,9+,11+/m0/s1

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InChIKey

InChI 1.03NDXUMNONGSWWQV-QYKRXNJRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R,4R,5R,6S)-5-(acetylamino)-6-[(2S)-2,3-dihydroxypropyl]-2,3-difluoro-4-hydroxytetrahydro-2H-pyran-2-carboxylic
OpenEye OEToolkits 2.0.6(2~{R},3~{R},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{S})-2,3-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-c

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PDB entries

Showing all 1 items

PDB-5w2u:
INFLUENZA VIRUS NEURAMINIDASE N9 IN COMPLEX WITH 7-DEOXYGENATED 2,3-DIFLUORO-N-ACETYLNEURAMINIC ACID

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