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- ChemComp-LR0: (7R)-N-(4-acetamidopyridin-3-yl)-4-fluorobicyclo[4.2.0]octa-1,3,5... -

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Basic information

EntryDatabase: PDB chemical components / ID: LR0
NameName: (7R)-N-(4-acetamidopyridin-3-yl)-4-fluorobicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

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Chemical information

Composition
Formula: C16H14FN3O2 / Number of atoms: 36 / Formula weight: 299.3 / Formal charge: 0
Others

7gcl

Type: non-polymer / PDB classification: HETAIN / Three letter code: LR0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GCL
History
Create componentAug 15, 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 12.01O=C(Nc1cnccc1NC(C)=O)C1Cc2ccc(F)cc21
CACTVS 3.385CC(=O)Nc1ccncc1NC(=O)[CH]2Cc3ccc(F)cc23
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccncc1NC(=O)C2Cc3c2cc(cc3)F

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SMILES CANONICAL

CACTVS 3.385CC(=O)Nc1ccncc1NC(=O)[C@@H]2Cc3ccc(F)cc23
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccncc1NC(=O)[C@@H]2Cc3c2cc(cc3)F

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InChI

InChI 1.06InChI=1S/C16H14FN3O2/c1-9(21)19-14-4-5-18-8-15(14)20-16(22)13-6-10-2-3-11(17)7-12(10)13/h2-5,7-8,13H,6H2,1H3,(H,20,22)(H,18,19,21)/t13-/m1/s1

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InChIKey

InChI 1.06OVXVQSQKNSMPOY-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(7R)-N-(4-acetamidopyridin-3-yl)-4-fluorobicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
OpenEye OEToolkits 2.0.7(7~{R})-~{N}-(4-acetamidopyridin-3-yl)-4-fluoranyl-bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide

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PDB entries

Showing all 1 items

PDB-7gcl:
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 BAR-COM-0f94fc3d-59 (Mpro-x10645)

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