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- ChemComp-O8L: (2S)-2-(3-chloro-5-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)-N-(4-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: O8L
NameName: (2S)-2-(3-chloro-5-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)-N-(4-methylpyridin-3-yl)propanamide

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Chemical information

Composition
Formula: C18H18ClN3O3 / Number of atoms: 43 / Formula weight: 359.807 / Formal charge: 0
Others

7gfd

Type: non-polymer / PDB classification: HETAIN / Three letter code: O8L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GFD
History
Create componentAug 17, 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)C(C)c1cc(Cl)cc(OC2CC(=O)N2)c1
CACTVS 3.385C[CH](C(=O)Nc1cnccc1C)c2cc(Cl)cc(O[CH]3CC(=O)N3)c2
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)C(C)c2cc(cc(c2)Cl)OC3CC(=O)N3

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SMILES CANONICAL

CACTVS 3.385C[C@H](C(=O)Nc1cnccc1C)c2cc(Cl)cc(O[C@@H]3CC(=O)N3)c2
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)[C@@H](C)c2cc(cc(c2)Cl)O[C@@H]3CC(=O)N3

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InChI

InChI 1.06InChI=1S/C18H18ClN3O3/c1-10-3-4-20-9-15(10)21-18(24)11(2)12-5-13(19)7-14(6-12)25-17-8-16(23)22-17/h3-7,9,11,17H,8H2,1-2H3,(H,21,24)(H,22,23)/t11-,17+/m0/s1

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InChIKey

InChI 1.06NGODSAZXSLLARZ-APPDUMDISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-(3-chloro-5-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)-N-(4-methylpyridin-3-yl)propanamide
OpenEye OEToolkits 2.0.7(2~{S})-2-[3-chloranyl-5-[(2~{R})-4-oxidanylideneazetidin-2-yl]oxy-phenyl]-~{N}-(4-methylpyridin-3-yl)propanamide

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PDB entries

Showing all 1 items

PDB-7gfd:
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 TRY-UNI-2eddb1ff-8 (Mpro-x11641)

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