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- ChemComp-LF3: 2-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(4-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: LF3
NameName: 2-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(4-methylpyridin-3-yl)acetamide

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Chemical information

Composition
Formula: C16H14ClN3O3 / Number of atoms: 37 / Formula weight: 331.754 / Formal charge: 0
Others

7gck

Type: non-polymer / PDB classification: HETAIN / Three letter code: LF3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GCK
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 12.01Cc1ccncc1NC(=O)CN1c2cc(Cl)ccc2OCC1=O
CACTVS 3.385Cc1ccncc1NC(=O)CN2C(=O)COc3ccc(Cl)cc23
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)CN2c3cc(ccc3OCC2=O)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1ccncc1NC(=O)CN2C(=O)COc3ccc(Cl)cc23
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)CN2c3cc(ccc3OCC2=O)Cl

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InChI

InChI 1.06InChI=1S/C16H14ClN3O3/c1-10-4-5-18-7-12(10)19-15(21)8-20-13-6-11(17)2-3-14(13)23-9-16(20)22/h2-7H,8-9H2,1H3,(H,19,21)

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InChIKey

InChI 1.06SHDRXRMTUQTXFE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(4-methylpyridin-3-yl)acetamide
OpenEye OEToolkits 2.0.72-(6-chloranyl-3-oxidanylidene-1,4-benzoxazin-4-yl)-~{N}-(4-methylpyridin-3-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-7gck:
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-48 (Mpro-x10638)

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