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- ChemComp-186: [1-(1-METHYL-4,5-DIOXO-PENT-2-ENYLCARBAMOYL)-2-PHENYL-ETHYL]-CARB... -

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Basic information

EntryDatabase: PDB chemical components / ID: 186
NameName: [1-(1-methyl-4,5-dioxo-pent-2-enylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester

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Chemical information

Composition
Formula: C23H24N2O5 / Number of atoms: 54 / Formula weight: 408.447 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 186
History
Create componentAug 18, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04O=CC(=O)\C=C\C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)C
CACTVS 3.341C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C=CC(=O)C=O
OpenEye OEToolkits 1.5.0CC(C=CC(=O)C=O)NC(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc2

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SMILES CANONICAL

CACTVS 3.341C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2)\C=C\C(=O)C=O
OpenEye OEToolkits 1.5.0C[C@@H](\C=C\C(=O)C=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2

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InChI

InChI 1.03InChI=1S/C23H24N2O5/c1-17(12-13-20(27)15-26)24-22(28)21(14-18-8-4-2-5-9-18)25-23(29)30-16-19-10-6-3-7-11-19/h2-13,15,17,21H,14,16H2,1H3,(H,24,28)(H,25,29)/b13-12+/t17-,21+/m0/s1

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InChIKey

InChI 1.03NOXVWFAAXREWMI-GURWAVDKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04Nalpha-[(benzyloxy)carbonyl]-N-[(1S,2E)-1-methyl-4,5-dioxopent-2-en-1-yl]-D-phenylalaninamide
OpenEye OEToolkits 1.5.0phenylmethyl N-[(2R)-1-[[(E,2S)-5,6-dioxohex-3-en-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]carbamate

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PDB entries

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PDB-1u9q:
Crystal structure of cruzain bound to an alpha-ketoester

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