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- ChemComp-X7V: N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: X7V
NameName: N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]furan-2-carboxamide

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Chemical information

Composition
Formula: C32H27N3O3 / Number of atoms: 65 / Formula weight: 501.575 / Formal charge: 0
Others

7kx5

Type: non-polymer / PDB classification: HETAIN / Three letter code: X7V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KX5
History
Create componentDec 3, 2020
Initial releaseDec 16, 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 12.01c5(C(N(C(=O)c1ccco1)c3ccc(c2ccccc2)cc3)C(NC(C)c4ccccc4)=O)cnccc5
CACTVS 3.385C[CH](NC(=O)[CH](N(C(=O)c1occc1)c2ccc(cc2)c3ccccc3)c4cccnc4)c5ccccc5
OpenEye OEToolkits 2.0.7CC(c1ccccc1)NC(=O)C(c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)c5ccco5

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC(=O)[C@H](N(C(=O)c1occc1)c2ccc(cc2)c3ccccc3)c4cccnc4)c5ccccc5
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)NC(=O)[C@@H](c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)c5ccco5

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InChI

InChI 1.03InChI=1S/C32H27N3O3/c1-23(24-10-4-2-5-11-24)34-31(36)30(27-14-8-20-33-22-27)35(32(37)29-15-9-21-38-29)28-18-16-26(17-19-28)25-12-6-3-7-13-25/h2-23,30H,1H3,(H,34,36)/t23-,30+/m0/s1

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InChIKey

InChI 1.03RYGJIKURQDMMQZ-YUDQIZAISA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]furan-2-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[(1~{R})-2-oxidanylidene-2-[[(1~{S})-1-phenylethyl]amino]-1-pyridin-3-yl-ethyl]-~{N}-(4-phenylphenyl)furan-2-carboxamide

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PDB entries

Showing all 1 items

PDB-7kx5:
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with noncovalent inhibitor Jun8-76-3A

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