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- ChemComp-RDM: (2R)-2-(acetylamino)-4-phenylbutanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: RDM
NameName: (2R)-2-(acetylamino)-4-phenylbutanoic acid

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Chemical information

Composition
Formula: C12H15NO3 / Number of atoms: 31 / Formula weight: 221.252 / Formal charge: 0
Others

5rcb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RDM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RCB
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 12.01C(c1ccccc1)CC(C(=O)O)NC(=O)C
CACTVS 3.385CC(=O)N[CH](CCc1ccccc1)C(O)=O
OpenEye OEToolkits 2.0.6CC(=O)NC(CCc1ccccc1)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@H](CCc1ccccc1)C(O)=O
OpenEye OEToolkits 2.0.6CC(=O)N[C@H](CCc1ccccc1)C(=O)O

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InChI

InChI 1.03InChI=1S/C12H15NO3/c1-9(14)13-11(12(15)16)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m1/s1

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InChIKey

InChI 1.03CNQZAOFOKXXEOB-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-(acetylamino)-4-phenylbutanoic acid
OpenEye OEToolkits 2.0.6(2~{R})-2-acetamido-4-phenyl-butanoic acid

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PDB entries

Showing all 3 items

PDB-5r29:
PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry G09, DMSO-free

PDB-5rcb:
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library G09a

PDB-7i1g:
PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment G09 from the F2X-Entry Screen in orthorhombic space group

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