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- ChemComp-049: 2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phenyl-D-xylitol -

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Basic information

EntryDatabase: PDB chemical components / ID: 049
NameName: 2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phenyl-D-xylitol

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Chemical information

Composition
Formula: C14H19NO3 / Number of atoms: 37 / Formula weight: 249.306 / Formal charge: 0
Others

3un8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 49 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UN8
History
Create componentNov 18, 2011
External linksUniChem / ChemSpider / 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 12.01O=C(NC(C(O)C1(OC1)C)Cc2ccccc2)C
CACTVS 3.370CC(=O)N[CH](Cc1ccccc1)[CH](O)[C]2(C)CO2
OpenEye OEToolkits 1.7.6CC(=O)NC(Cc1ccccc1)C(C2(CO2)C)O

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SMILES CANONICAL

CACTVS 3.370CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@]2(C)CO2
OpenEye OEToolkits 1.7.6CC(=O)N[C@@H](Cc1ccccc1)[C@H]([C@]2(CO2)C)O

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InChI

InChI 1.03InChI=1S/C14H19NO3/c1-10(16)15-12(13(17)14(2)9-18-14)8-11-6-4-3-5-7-11/h3-7,12-13,17H,8-9H2,1-2H3,(H,15,16)/t12-,13+,14+/m0/s1

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InChIKey

InChI 1.03JMHXNXJFBFTKHQ-BFHYXJOUSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phenyl-D-xylitol
OpenEye OEToolkits 1.7.6N-[(1R,2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxidanyl-3-phenyl-propan-2-yl]ethanamide

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PDB entries

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PDB-3un8:
Yeast 20S proteasome in complex with PR-957 (epoxide)

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