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- ChemComp-RR0: (2r,4r)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2,3-dihydro-4H-2,4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: RR0
NameName: (2r,4r)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2,3-dihydro-4H-2,4-methano-1-benzopyran-4-carboxamide

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Chemical information

Composition
Formula: C20H14ClFN2O2 / Number of atoms: 40 / Formula weight: 368.789 / Formal charge: 0
Others

7gmz

Type: non-polymer / PDB classification: HETAIN / Three letter code: RR0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GMZ
History
Create componentAug 22, 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 12.01Fc1ccc2c(c1)cncc2NC(=O)C12CC(C1)Oc1ccc(Cl)cc12
CACTVS 3.385Fc1ccc2c(NC(=O)C34CC(C3)Oc5ccc(Cl)cc45)cncc2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)cncc2NC(=O)C34CC(C3)Oc5c4cc(cc5)Cl

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SMILES CANONICAL

CACTVS 3.385Fc1ccc2c(NC(=O)C34CC(C3)Oc5ccc(Cl)cc45)cncc2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)cncc2NC(=O)C34CC(C3)Oc5c4cc(cc5)Cl

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InChI

InChI 1.06InChI=1S/C20H14ClFN2O2/c21-12-1-4-18-16(6-12)20(7-14(8-20)26-18)19(25)24-17-10-23-9-11-5-13(22)2-3-15(11)17/h1-6,9-10,14H,7-8H2,(H,24,25)/t14-,20-

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InChIKey

InChI 1.06HANIMTZEYQYKPD-OYOVHJISSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2r,4r)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2,3-dihydro-4H-2,4-methano-1-benzopyran-4-carboxamide
OpenEye OEToolkits 2.0.74-chloranyl-~{N}-(7-fluoranylisoquinolin-4-yl)-8-oxatricyclo[7.1.1.0^{2,7}]undeca-2(7),3,5-triene-1-carboxamide

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PDB entries

Showing all 1 items

PDB-7gmz:
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 EDJ-MED-c3ea9889-6 (Mpro-P2243)

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