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- ChemComp-GYX: N-[(3-acetamidophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]pipe... -

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Basic information

EntryDatabase: PDB chemical components / ID: GYX
NameName: N-[(3-acetamidophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide

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Chemical information

Composition
Formula: C27H31N3O2 / Number of atoms: 63 / Formula weight: 429.554 / Formal charge: 0
Others

7d7t
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: GYX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7D7T
History
Create componentOct 9, 2020
Initial releaseNov 4, 2020
External linksUniChem / BindingDB / Brenda / ChEBI / ChEMBL / Nikkaji / PubChem / 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

CACTVS 3.385C[CH](N1CCC(CC1)C(=O)NCc2cccc(NC(C)=O)c2)c3cccc4ccccc34
OpenEye OEToolkits 2.0.7CC(c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4cccc(c4)NC(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H](N1CCC(CC1)C(=O)NCc2cccc(NC(C)=O)c2)c3cccc4ccccc34
OpenEye OEToolkits 2.0.7C[C@H](c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4cccc(c4)NC(=O)C

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InChI

InChI 1.03InChI=1S/C27H31N3O2/c1-19(25-12-6-9-22-8-3-4-11-26(22)25)30-15-13-23(14-16-30)27(32)28-18-21-7-5-10-24(17-21)29-20(2)31/h3-12,17,19,23H,13-16,18H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1

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InChIKey

InChI 1.03YQRGVYYHRJBSOR-LJQANCHMSA-N

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PDB entries

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PDB-7e35:
Crystal structure of the SARS-CoV-2 papain-like protease (PLPro) C112S mutant bound to compound S43

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