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- ChemComp-C7A: N-(4-tert-butylphenyl)-2-chloro-N-[(1R)-2-(cyclohexylamino)-2-oxo... -

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Basic information

EntryDatabase: PDB chemical components / ID: C7A
NameName: N-(4-tert-butylphenyl)-2-chloro-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]acetamide

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Chemical information

Composition
Formula: C25H32ClN3O2 / Number of atoms: 63 / Formula weight: 441.993 / Formal charge: 0
Others

7mlf

Type: non-polymer / PDB classification: HETAIN / Three letter code: C7A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MLF
History
Create componentApr 29, 2021
Initial releaseDec 22, 2021
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 12.01CC(C)(C)c1ccc(cc1)N(C(=O)CCl)C(c1cccnc1)C(=O)NC1CCCCC1
CACTVS 3.385CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)c3cccnc3)C(=O)CCl
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC3CCCCC3)C(=O)CCl

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)CCl
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC3CCCCC3)C(=O)CCl

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InChI

InChI 1.03InChI=1S/C25H32ClN3O2/c1-25(2,3)19-11-13-21(14-12-19)29(22(30)16-26)23(18-8-7-15-27-17-18)24(31)28-20-9-5-4-6-10-20/h7-8,11-15,17,20,23H,4-6,9-10,16H2,1-3H3,(H,28,31)/t23-/m1/s1

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InChIKey

InChI 1.03FMBPORSTYBRWAD-HSZRJFAPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-tert-butylphenyl)-2-chloro-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]acetamide
OpenEye OEToolkits 2.0.7(2~{R})-2-[(4-~{tert}-butylphenyl)-(2-chloranylethanoyl)amino]-~{N}-cyclohexyl-2-pyridin-3-yl-ethanamide

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PDB entries

Showing all 1 items

PDB-7mlf:
Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) Covalently Bound to Compound C7

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