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- ChemComp-Y94: 2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-5-{[(prop-2-en-1-yl)ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y94
NameName: 2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-5-{[(prop-2-en-1-yl)carbamoyl]amino}benzamide

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Chemical information

Composition
Formula: C24H25N3O2 / Number of atoms: 54 / Formula weight: 387.474 / Formal charge: 0
Others

7koj

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y94 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KOJ
History
Create componentNov 10, 2020
Initial releaseNov 18, 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=C(Nc1ccc(C)c(c1)C(NC(C)c2cccc3c2cccc3)=O)NC\C=C
CACTVS 3.385C[CH](NC(=O)c1cc(NC(=O)NCC=C)ccc1C)c2cccc3ccccc23
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NC(C)c2cccc3c2cccc3)NC(=O)NCC=C

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SMILES CANONICAL

CACTVS 3.385C[C@@H](NC(=O)c1cc(NC(=O)NCC=C)ccc1C)c2cccc3ccccc23
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)NC(=O)NCC=C

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InChI

InChI 1.03InChI=1S/C24H25N3O2/c1-4-14-25-24(29)27-19-13-12-16(2)22(15-19)23(28)26-17(3)20-11-7-9-18-8-5-6-10-21(18)20/h4-13,15,17H,1,14H2,2-3H3,(H,26,28)(H2,25,27,29)/t17-/m1/s1

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InChIKey

InChI 1.03UPLVMSAQDITPGI-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-5-{[(prop-2-en-1-yl)carbamoyl]amino}benzamide
OpenEye OEToolkits 2.0.72-methyl-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]-5-(prop-2-enylcarbamoylamino)benzamide

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PDB entries

Showing all 1 items

PDB-7koj:
The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder494 inhibitor

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