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- ChemComp-UJ4: N-{4-[(1S)-1-methoxyethyl]phenyl}-N-[(1R)-2-[(4-methoxy-2-methylp... -

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Basic information

EntryDatabase: PDB chemical components / ID: UJ4
NameName: N-{4-[(1S)-1-methoxyethyl]phenyl}-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

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Chemical information

Composition
Formula: C27H31N3O4 / Number of atoms: 65 / Formula weight: 461.553 / Formal charge: 0
Others

5rh9

Type: non-polymer / PDB classification: HETAIN / Three letter code: UJ4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RH9
History
Create componentMay 18, 2020
Initial releaseMay 27, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01N(c1c(C)cc(cc1)OC)C(=O)C(c2cccnc2)N(c3ccc(cc3)C(OC)C)C(CC)=O
CACTVS 3.385CCC(=O)N([CH](C(=O)Nc1ccc(OC)cc1C)c2cccnc2)c3ccc(cc3)[CH](C)OC
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)C(C)OC)C(c2cccnc2)C(=O)Nc3ccc(cc3C)OC

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N([C@@H](C(=O)Nc1ccc(OC)cc1C)c2cccnc2)c3ccc(cc3)[C@H](C)OC
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)[C@H](C)OC)[C@H](c2cccnc2)C(=O)Nc3ccc(cc3C)OC

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InChI

InChI 1.03InChI=1S/C27H31N3O4/c1-6-25(31)30(22-11-9-20(10-12-22)19(3)33-4)26(21-8-7-15-28-17-21)27(32)29-24-14-13-23(34-5)16-18(24)2/h7-17,19,26H,6H2,1-5H3,(H,29,32)/t19-,26+/m0/s1

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InChIKey

InChI 1.03QDPHPMZTNKBBHJ-AFMDSPMNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(1S)-1-methoxyethyl]phenyl}-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
OpenEye OEToolkits 2.0.7~{N}-[4-[(1~{S})-1-methoxyethyl]phenyl]-~{N}-[(1~{R})-2-[(4-methoxy-2-methyl-phenyl)amino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]propanamide

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PDB entries

Showing all 1 items

PDB-5rh9:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4438424255 (Mpro-x2776)

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