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- ChemComp-WR1: NALPHA-[(BENZYLOXY)CARBONYL]-N-[(1R)-4-HYDROXY-1-METHYL-2-OXOBUTY... -

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Basic information

EntryDatabase: PDB chemical components / ID: WR1
NameName: nalpha-[(benzyloxy)carbonyl]-N-[(1R)-4-hydroxy-1-methyl-2-oxobutyl]-L-phenylalaninamide

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Chemical information

Composition
Formula: C22H26N2O5 / Number of atoms: 55 / Formula weight: 398.452 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: WR1 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJan 29, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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=C(CCO)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)C
CACTVS 3.341C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)CCO
OpenEye OEToolkits 1.5.0CC(C(=O)CCO)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(=O)CCO
OpenEye OEToolkits 1.5.0C[C@H](C(=O)CCO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2

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InChI

InChI 1.03InChI=1S/C22H26N2O5/c1-16(20(26)12-13-25)23-21(27)19(14-17-8-4-2-5-9-17)24-22(28)29-15-18-10-6-3-7-11-18/h2-11,16,19,25H,12-15H2,1H3,(H,23,27)(H,24,28)/t16-,19+/m1/s1

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InChIKey

InChI 1.03UUOOAGBWJUGBMV-APWZRJJASA-N

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SYSTEMATIC NAME

ACDLabs 10.04Nalpha-[(benzyloxy)carbonyl]-N-[(1R)-4-hydroxy-1-methyl-2-oxobutyl]-L-phenylalaninamide
OpenEye OEToolkits 1.5.0phenylmethyl N-[(2S)-1-[[(2R)-5-hydroxy-3-oxo-pentan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]carbamate

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PDB-2op9:
Substrate Specificity Profiling and Identification of a New Class of Inhibitor for the Major Protease of the SARS Coronavirus

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