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- ChemComp-NSR: (4R)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: NSR
NameName: (4R)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide

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Chemical information

Composition
Formula: C19H15ClN2O2 / Number of atoms: 39 / Formula weight: 338.788 / Formal charge: 0
Others

7geq

Type: non-polymer / PDB classification: HETAIN / Three letter code: NSR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GEQ
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 12.01Clc1ccc2OCCC(c2c1)C(=O)Nc1cncc2ccccc21
CACTVS 3.385Clc1ccc2OCC[CH](C(=O)Nc3cncc4ccccc34)c2c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc2OCC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl

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InChI

InChI 1.06InChI=1S/C19H15ClN2O2/c20-13-5-6-18-16(9-13)15(7-8-24-18)19(23)22-17-11-21-10-12-3-1-2-4-14(12)17/h1-6,9-11,15H,7-8H2,(H,22,23)/t15-/m1/s1

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InChIKey

InChI 1.06QRUNNMAOPKEFMJ-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits 2.0.7(4~{R})-6-chloranyl-~{N}-isoquinolin-4-yl-3,4-dihydro-2~{H}-chromene-4-carboxamide

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PDB entries

Showing all 2 items

PDB-7geq:
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 VLA-UCB-1dbca3b4-15 (Mpro-x11498)

PDB-7gfb:
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-b3e365b9-1 (Mpro-x11612)

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