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- ChemComp-N0X: (4R)-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-4-methyl-3,4-dihydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: N0X
NameName: (4R)-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-4-methyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide

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Chemical information

Composition
Formula: C16H18N4O2 / Number of atoms: 40 / Formula weight: 298.34 / Formal charge: 0
Others

7gdw

Type: non-polymer / PDB classification: HETAIN / Three letter code: N0X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GDW
History
Create componentAug 16, 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(Nc1nncn1C1CC1)C1(C)CCOc2ccccc21
CACTVS 3.385C[C]1(CCOc2ccccc12)C(=O)Nc3nncn3C4CC4
OpenEye OEToolkits 2.0.7CC1(CCOc2c1cccc2)C(=O)Nc3nncn3C4CC4

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SMILES CANONICAL

CACTVS 3.385C[C@]1(CCOc2ccccc12)C(=O)Nc3nncn3C4CC4
OpenEye OEToolkits 2.0.7C[C@]1(CCOc2c1cccc2)C(=O)Nc3nncn3C4CC4

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InChI

InChI 1.06InChI=1S/C16H18N4O2/c1-16(8-9-22-13-5-3-2-4-12(13)16)14(21)18-15-19-17-10-20(15)11-6-7-11/h2-5,10-11H,6-9H2,1H3,(H,18,19,21)/t16-/m1/s1

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InChIKey

InChI 1.06UPRDTUXXNWJLMA-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-4-methyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits 2.0.7(4~{R})-~{N}-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-methyl-2,3-dihydrochromene-4-carboxamide

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PDB entries

Showing all 1 items

PDB-7gdw:
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 BRU-THA-a358fbdd-2 (Mpro-x11233)

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