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- ChemComp-T9M: N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide -

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Basic information

EntryDatabase: PDB chemical components / ID: T9M
NameName: N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide

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Chemical information

Composition
Formula: C9H16N2O3 / Number of atoms: 30 / Formula weight: 200.235 / Formal charge: 0
Others

5rg2

Type: non-polymer / PDB classification: HETAIN / Three letter code: T9M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RG2
History
Create componentMar 18, 2020
Initial releaseApr 15, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01N(C(C)=O)C(C(=O)NC\C=C)C(C)O
CACTVS 3.385C[CH](O)[CH](NC(C)=O)C(=O)NCC=C
OpenEye OEToolkits 2.0.7CC(C(C(=O)NCC=C)NC(=O)C)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@@H](NC(C)=O)C(=O)NCC=C
OpenEye OEToolkits 2.0.7C[C@H]([C@H](C(=O)NCC=C)NC(=O)C)O

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InChI

InChI 1.03InChI=1S/C9H16N2O3/c1-4-5-10-9(14)8(6(2)12)11-7(3)13/h4,6,8,12H,1,5H2,2-3H3,(H,10,14)(H,11,13)/t6-,8+/m0/s1

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InChIKey

InChI 1.03STYVOOMPCLDYII-POYBYMJQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide
OpenEye OEToolkits 2.0.7(2~{R},3~{R})-2-acetamido-3-oxidanyl-~{N}-prop-2-enyl-butanamide

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PDB entries

Showing all 1 items

PDB-5rg2:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00025058

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