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- ChemComp-OUF: N-[(furan-2-yl)methyl]-N'-(2-methyl-1-oxo-1,2-dihydroisoquinolin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: OUF
NameName: N-[(furan-2-yl)methyl]-N'-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-N-{3-[(propan-2-yl)oxy]propyl}urea

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Chemical information

Composition
Formula: C22H27N3O4 / Number of atoms: 56 / Formula weight: 397.467 / Formal charge: 0
Others

7ggd

Type: non-polymer / PDB classification: HETAIN / Three letter code: OUF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GGD
History
Create componentAug 18, 2023
Initial releaseNov 8, 2023
External linksUniChem / ChemSpider / BindingDB / PubChem / ZINC / 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=C1c2ccccc2C(=CN1C)NC(=O)N(CCCOC(C)C)Cc1ccco1
CACTVS 3.385CC(C)OCCCN(Cc1occc1)C(=O)NC2=CN(C)C(=O)c3ccccc23
OpenEye OEToolkits 2.0.7CC(C)OCCCN(Cc1ccco1)C(=O)NC2=CN(C(=O)c3c2cccc3)C

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SMILES CANONICAL

CACTVS 3.385CC(C)OCCCN(Cc1occc1)C(=O)NC2=CN(C)C(=O)c3ccccc23
OpenEye OEToolkits 2.0.7CC(C)OCCCN(Cc1ccco1)C(=O)NC2=CN(C(=O)c3c2cccc3)C

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InChI

InChI 1.06InChI=1S/C22H27N3O4/c1-16(2)28-13-7-11-25(14-17-8-6-12-29-17)22(27)23-20-15-24(3)21(26)19-10-5-4-9-18(19)20/h4-6,8-10,12,15-16H,7,11,13-14H2,1-3H3,(H,23,27)

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InChIKey

InChI 1.06AWGPPDHJJBIGAJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(furan-2-yl)methyl]-N'-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-N-{3-[(propan-2-yl)oxy]propyl}urea
OpenEye OEToolkits 2.0.71-(furan-2-ylmethyl)-3-(2-methyl-1-oxidanylidene-isoquinolin-4-yl)-1-(3-propan-2-yloxypropyl)urea

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PDB entries

Showing all 1 items

PDB-7ggd:
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 MAT-POS-b5746674-38 (Mpro-x12350)

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