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- ChemComp-0HX: pentan-3-yl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enopyrano... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0HX
NameName: pentan-3-yl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid
Synonyms: pentan-3-yl 2-(acetylamino)-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid; pentan-3-yl

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Chemical information

Composition
Formula: C13H21NO6 / Number of atoms: 41 / Formula weight: 287.309 / Formal charge: 0
Others

4d8s

Type: L-saccharide / PDB classification: ATOMS / Three letter code: 0HX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D8S
History
Create componentJan 19, 2012
Initial releaseFeb 8, 2013
Other modificationApr 11, 2020
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
External linksUniChem / ChemSpider / 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

CACTVS 3.385CCC(CC)O[CH]1OC(=C[CH](O)[CH]1NC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.7CCC(CC)OC1C(C(C=C(O1)C(=O)O)O)NC(=O)C

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SMILES CANONICAL

CACTVS 3.385CCC(CC)O[C@@H]1OC(=C[C@H](O)[C@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.7CCC(CC)O[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)O)NC(=O)C

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InChI

InChI 1.03InChI=1S/C13H21NO6/c1-4-8(5-2)19-13-11(14-7(3)15)9(16)6-10(20-13)12(17)18/h6,8-9,11,13,16H,4-5H2,1-3H3,(H,14,15)(H,17,18)/t9-,11+,13+/m0/s1

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InChIKey

InChI 1.03UUULUCUBSUJBNQ-UFGOTCBOSA-N

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PDB entries

Showing all 1 items

PDB-4d8s:
Influenza NA in complex with antiviral compound

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