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- ChemComp-VEP: N-(4-tert-butylphenyl)-N-[(1R)-2-[(oxan-4-yl)amino]-2-oxo-1-(pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: VEP
NameName: N-(4-tert-butylphenyl)-N-[(1R)-2-[(oxan-4-yl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

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Chemical information

Composition
Formula: C25H33N3O3 / Number of atoms: 64 / Formula weight: 423.548 / Formal charge: 0
Others

5rl3

Type: non-polymer / PDB classification: HETAIN / Three letter code: VEP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RL3
History
Create componentAug 5, 2020
Initial releaseDec 2, 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(C1CCOCC1)C(=O)C(c2cccnc2)N(c3ccc(cc3)C(C)(C)C)C(=O)CC
CACTVS 3.385CCC(=O)N([CH](C(=O)NC1CCOCC1)c2cccnc2)c3ccc(cc3)C(C)(C)C
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NC3CCOCC3

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N([C@@H](C(=O)NC1CCOCC1)c2cccnc2)c3ccc(cc3)C(C)(C)C
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NC3CCOCC3

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InChI

InChI 1.03InChI=1S/C25H33N3O3/c1-5-22(29)28(21-10-8-19(9-11-21)25(2,3)4)23(18-7-6-14-26-17-18)24(30)27-20-12-15-31-16-13-20/h6-11,14,17,20,23H,5,12-13,15-16H2,1-4H3,(H,27,30)/t23-/m1/s1

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InChIKey

InChI 1.03RRENCBKXJJGAMC-HSZRJFAPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-tert-butylphenyl)-N-[(1R)-2-[(oxan-4-yl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
OpenEye OEToolkits 2.0.7~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{R})-2-(oxan-4-ylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]propanamide

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PDB entries

Showing all 1 items

PDB-5rl3:
PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-39 (Mpro-x3117)

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