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- ChemComp-TTT: 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: TTT
NameName: 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide

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Chemical information

Composition
Formula: C20H20N2O / Number of atoms: 43 / Formula weight: 304.386 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: TTT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3E9S
History
Create componentAug 28, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksBrenda / UniChem / ChEBI / ChEMBL / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04O=C(c1cc(N)ccc1C)NC(c3c2ccccc2ccc3)C
CACTVS 3.341C[CH](NC(=O)c1cc(N)ccc1C)c2cccc3ccccc23
OpenEye OEToolkits 1.5.0Cc1ccc(cc1C(=O)NC(C)c2cccc3c2cccc3)N

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SMILES CANONICAL

CACTVS 3.341C[C@@H](NC(=O)c1cc(N)ccc1C)c2cccc3ccccc23
OpenEye OEToolkits 1.5.0Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)N

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InChI

InChI 1.03InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1

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InChIKey

InChI 1.03UVERBUNNCOKGNZ-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
OpenEye OEToolkits 1.5.05-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide

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PDB entries

Showing all 5 items

PDB-3e9s:
A new class of papain-like protease/deubiquitinase inhibitors blocks SARS virus replication

PDB-7cjm:
SARS CoV-2 PLpro in complex with GRL0617

PDB-7cmd:
Crystal structure of the SARS-CoV-2 PLpro with GRL0617

PDB-7jir:
The crystal structure of Papain-Like Protease of SARS CoV-2 , C111S mutant, in complex with PLP_Snyder457 inhibitor

PDB-7jrn:
Crystal structure of the wild type SARS-CoV-2 papain-like protease (PLPro) with inhibitor GRL0617

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