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- ChemComp-QHU: (4R)-6,7-dichloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyra... -

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Basic information

EntryDatabase: PDB chemical components / ID: QHU
NameName: (4R)-6,7-dichloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide

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Chemical information

Composition
Formula: C19H14Cl2N2O2 / Number of atoms: 39 / Formula weight: 373.233 / Formal charge: 0
Others

7gin

Type: non-polymer / PDB classification: HETAIN / Three letter code: QHU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GIN
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 12.01Clc1cc2c(cc1Cl)OCCC2C(=O)Nc1cncc2ccccc21
CACTVS 3.385Clc1cc2OCC[CH](C(=O)Nc3cncc4ccccc34)c2cc1Cl
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(c(c4)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1cc2OCC[C@@H](C(=O)Nc3cncc4ccccc34)c2cc1Cl
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(c(c4)Cl)Cl

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InChI

InChI 1.06InChI=1S/C19H14Cl2N2O2/c20-15-7-14-13(5-6-25-18(14)8-16(15)21)19(24)23-17-10-22-9-11-3-1-2-4-12(11)17/h1-4,7-10,13H,5-6H2,(H,23,24)/t13-/m1/s1

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InChIKey

InChI 1.06ATZNGVMHQNZVPP-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-6,7-dichloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits 2.0.7(4~{R})-6,7-bis(chloranyl)-~{N}-isoquinolin-4-yl-3,4-dihydro-2~{H}-chromene-4-carboxamide

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PDB entries

Showing all 1 items

PDB-7gin:
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 ALP-POS-869ac754-1 (Mpro-P0114)

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