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- ChemComp-KP0: N-(3-chlorophenyl)-N-(2-cyclohexylethyl)-N'-(pyridin-3-yl)urea -

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Basic information

EntryDatabase: PDB chemical components / ID: KP0
NameName: N-(3-chlorophenyl)-N-(2-cyclohexylethyl)-N'-(pyridin-3-yl)urea

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Chemical information

Composition
Formula: C20H24ClN3O / Number of atoms: 49 / Formula weight: 357.877 / Formal charge: 0
Others

7gb6

Type: non-polymer / PDB classification: HETAIN / Three letter code: KP0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GB6
History
Create componentAug 14, 2023
Initial releaseNov 8, 2023
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 12.01O=C(Nc1cccnc1)N(CCC1CCCCC1)c1cccc(Cl)c1
CACTVS 3.385Clc1cccc(c1)N(CCC2CCCCC2)C(=O)Nc3cccnc3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)N(CCC2CCCCC2)C(=O)Nc3cccnc3

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SMILES CANONICAL

CACTVS 3.385Clc1cccc(c1)N(CCC2CCCCC2)C(=O)Nc3cccnc3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)N(CCC2CCCCC2)C(=O)Nc3cccnc3

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InChI

InChI 1.06InChI=1S/C20H24ClN3O/c21-17-8-4-10-19(14-17)24(13-11-16-6-2-1-3-7-16)20(25)23-18-9-5-12-22-15-18/h4-5,8-10,12,14-16H,1-3,6-7,11,13H2,(H,23,25)

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InChIKey

InChI 1.06GCADPMUYKNHGSM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-chlorophenyl)-N-(2-cyclohexylethyl)-N'-(pyridin-3-yl)urea
OpenEye OEToolkits 2.0.71-(3-chlorophenyl)-1-(2-cyclohexylethyl)-3-pyridin-3-yl-urea

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PDB entries

Showing all 1 items

PDB-7gb6:
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JOR-UNI-2fc98d0b-12 (Mpro-x10236)

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