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- ChemComp-OYF: (4R)-6-chloro-N-(2,7-naphthyridin-4-yl)-3,4-dihydro-2H-1-benzopyr... -

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Basic information

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

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Chemical information

Composition
Formula: C18H14ClN3O2 / Number of atoms: 38 / Formula weight: 339.776 / Formal charge: 0
Others

7ggj

Type: non-polymer / PDB classification: HETAIN / Three letter code: OYF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GGJ
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 12.01Clc1ccc2OCCC(c2c1)C(=O)Nc1cncc2cnccc21
CACTVS 3.385Clc1ccc2OCC[CH](C(=O)Nc3cncc4cnccc34)c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)C(CCO2)C(=O)Nc3cncc4c3ccnc4

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SMILES CANONICAL

CACTVS 3.385Clc1ccc2OCC[C@@H](C(=O)Nc3cncc4cnccc34)c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)[C@@H](CCO2)C(=O)Nc3cncc4c3ccnc4

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InChI

InChI 1.06InChI=1S/C18H14ClN3O2/c19-12-1-2-17-15(7-12)14(4-6-24-17)18(23)22-16-10-21-9-11-8-20-5-3-13(11)16/h1-3,5,7-10,14H,4,6H2,(H,22,23)/t14-/m1/s1

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InChIKey

InChI 1.06KCXBRLJFVUQUIR-CQSZACIVSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-7ggj:
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 BEN-DND-4f474d93-1 (Mpro-x12659)

PDB-7ghp:
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 BEN-DND-4f474d93-1 (Mpro-P0012)

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