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- ChemComp-P9O: (4R)-6-chloro-N-(5,6,7,8-tetrahydro-2,6-naphthyridin-4-yl)-3,4-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: P9O
NameName: (4R)-6-chloro-N-(5,6,7,8-tetrahydro-2,6-naphthyridin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide

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Chemical information

Composition
Formula: C18H18ClN3O2 / Number of atoms: 42 / Formula weight: 343.807 / Formal charge: 0
Others

7ggt

Type: non-polymer / PDB classification: HETAIN / Three letter code: P9O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GGT
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)Nc1cncc2CCNCc21
CACTVS 3.385Clc1ccc2OCC[CH](C(=O)Nc3cncc4CCNCc34)c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)C(CCO2)C(=O)Nc3cncc4c3CNCC4

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SMILES CANONICAL

CACTVS 3.385Clc1ccc2OCC[C@@H](C(=O)Nc3cncc4CCNCc34)c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)[C@@H](CCO2)C(=O)Nc3cncc4c3CNCC4

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InChI

InChI 1.06InChI=1S/C18H18ClN3O2/c19-12-1-2-17-14(7-12)13(4-6-24-17)18(23)22-16-10-21-8-11-3-5-20-9-15(11)16/h1-2,7-8,10,13,20H,3-6,9H2,(H,22,23)/t13-/m1/s1

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InChIKey

InChI 1.06MLMSDXNATONIOS-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-6-chloro-N-(5,6,7,8-tetrahydro-2,6-naphthyridin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits 2.0.7(4~{R})-6-chloranyl-~{N}-(5,6,7,8-tetrahydro-2,6-naphthyridin-4-yl)-3,4-dihydro-2~{H}-chromene-4-carboxamide

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PDB entries

Showing all 2 items

PDB-7ggt:
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-c852c98b-10 (Mpro-x12698)

PDB-7ghy:
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-c852c98b-10 (Mpro-P0031)

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