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- ChemComp-P7R: (4R)-6-chloro-N-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: P7R
NameName: (4R)-6-chloro-N-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]pyridin-7-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide

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Chemical information

Composition
Formula: C17H15ClN4O3 / Number of atoms: 40 / Formula weight: 358.779 / Formal charge: 0
Others

7ggs

Type: non-polymer / PDB classification: HETAIN / Three letter code: P7R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GGS
History
Create componentAug 18, 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 12.01CN1c2c(NC1=O)cncc2NC(=O)C1CCOc2ccc(Cl)cc21
CACTVS 3.385CN1C(=O)Nc2cncc(NC(=O)[CH]3CCOc4ccc(Cl)cc34)c12
OpenEye OEToolkits 2.0.7CN1c2c(cncc2NC(=O)C3CCOc4c3cc(cc4)Cl)NC1=O

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)Nc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc34)c12
OpenEye OEToolkits 2.0.7CN1c2c(cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)NC1=O

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InChI

InChI 1.06InChI=1S/C17H15ClN4O3/c1-22-15-12(7-19-8-13(15)21-17(22)24)20-16(23)10-4-5-25-14-3-2-9(18)6-11(10)14/h2-3,6-8,10H,4-5H2,1H3,(H,20,23)(H,21,24)/t10-/m1/s1

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InChIKey

InChI 1.06YNHUBGVMTXFOMC-SNVBAGLBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-6-chloro-N-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]pyridin-7-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits 2.0.7(4~{R})-6-chloranyl-~{N}-(1-methyl-2-oxidanylidene-3~{H}-imidazo[4,5-c]pyridin-7-yl)-3,4-dihydro-2~{H}-chromene-4-carboxamide

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PDB entries

Showing all 2 items

PDB-7ggs:
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 EDG-MED-0e5afe9d-1 (Mpro-x12696)

PDB-7ghx:
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 EDG-MED-0e5afe9d-1 (Mpro-P0030)

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