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- ChemComp-MU3: (4R)-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: MU3
NameName: (4R)-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide

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Chemical information

Composition
Formula: C15H16N4O2 / Number of atoms: 37 / Formula weight: 284.313 / Formal charge: 0
Others

7gdn

Type: non-polymer / PDB classification: HETAIN / Three letter code: MU3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GDN
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)C1CCOc2ccccc21
CACTVS 3.385O=C(Nc1nncn1C2CC2)[CH]3CCOc4ccccc34
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(CCO2)C(=O)Nc3nncn3C4CC4

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SMILES CANONICAL

CACTVS 3.385O=C(Nc1nncn1C2CC2)[C@@H]3CCOc4ccccc34
OpenEye OEToolkits 2.0.7c1ccc2c(c1)[C@@H](CCO2)C(=O)Nc3nncn3C4CC4

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InChI

InChI 1.06InChI=1S/C15H16N4O2/c20-14(17-15-18-16-9-19(15)10-5-6-10)12-7-8-21-13-4-2-1-3-11(12)13/h1-4,9-10,12H,5-8H2,(H,17,18,20)/t12-/m1/s1

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InChIKey

InChI 1.06BMUGFKLSYMKHTP-GFCCVEGCSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-7gdn:
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 EDJ-MED-0e996074-1 (Mpro-x11159)

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