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- ChemComp-RDY: N-[(benzyloxy)carbonyl]-N-methyl-L-alanine -

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Basic information

EntryDatabase: PDB chemical components / ID: RDY
NameName: N-[(benzyloxy)carbonyl]-N-methyl-L-alanine

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Chemical information

Composition
Formula: C12H15NO4 / Number of atoms: 32 / Formula weight: 237.252 / Formal charge: 0
Others

5r2b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RDY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5R2B
History
Create componentFeb 10, 2020
Modify model coordinates codeMar 19, 2020
Initial releaseJun 3, 2020
External linksUniChem / ChemSpider / 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(Cc1ccccc1)C(=O)N(C(C(O)=O)C)C
CACTVS 3.385C[CH](N(C)C(=O)OCc1ccccc1)C(O)=O
OpenEye OEToolkits 2.0.6CC(C(=O)O)N(C)C(=O)OCc1ccccc1

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SMILES CANONICAL

CACTVS 3.385C[C@H](N(C)C(=O)OCc1ccccc1)C(O)=O
OpenEye OEToolkits 2.0.6C[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1

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InChI

InChI 1.03InChI=1S/C12H15NO4/c1-9(11(14)15)13(2)12(16)17-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,15)/t9-/m0/s1

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InChIKey

InChI 1.03QGEQKVZQPWSOTI-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(benzyloxy)carbonyl]-N-methyl-L-alanine
OpenEye OEToolkits 2.0.6(2~{S})-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid

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PDB entries

Showing all 3 items

PDB-5r2b:
PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry H03, DMSO-free

PDB-5rcd:
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library H03a

PDB-7i1i:
PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment H03 from the F2X-Entry Screen in orthorhombic space group

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