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- ChemComp-OO6: (3S,4R)-6-chloro-N-(isoquinolin-4-yl)-3-methyl-3,4-dihydro-2H-1-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: OO6
NameName: (3S,4R)-6-chloro-N-(isoquinolin-4-yl)-3-methyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide

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Chemical information

Composition
Formula: C20H17ClN2O2 / Number of atoms: 42 / Formula weight: 352.814 / Formal charge: 0
Others

7gg2

Type: non-polymer / PDB classification: HETAIN / Three letter code: OO6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GG2
History
Create componentAug 17, 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 12.01Clc1ccc2OCC(C)C(c2c1)C(=O)Nc1cncc2ccccc21
CACTVS 3.385C[CH]1COc2ccc(Cl)cc2[CH]1C(=O)Nc3cncc4ccccc34
OpenEye OEToolkits 2.0.7CC1COc2ccc(cc2C1C(=O)Nc3cncc4c3cccc4)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc3cncc4ccccc34
OpenEye OEToolkits 2.0.7C[C@@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl

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InChI

InChI 1.06InChI=1S/C20H17ClN2O2/c1-12-11-25-18-7-6-14(21)8-16(18)19(12)20(24)23-17-10-22-9-13-4-2-3-5-15(13)17/h2-10,12,19H,11H2,1H3,(H,23,24)/t12-,19-/m1/s1

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InChIKey

InChI 1.06SGXOKACJPFKOBB-CWTRNNRKSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-7gg2:
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-8a69d52e-7 (Mpro-x12073)

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