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- ChemComp-L7F: 2-[(1S,5R)-bicyclo[3.1.0]hexan-1-yl]-N-(4-methylpyridin-3-yl)acetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: L7F
NameName: 2-[(1S,5R)-bicyclo[3.1.0]hexan-1-yl]-N-(4-methylpyridin-3-yl)acetamide

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Chemical information

Composition
Formula: C14H18N2O / Number of atoms: 35 / Formula weight: 230.306 / Formal charge: 0
Others

7gc1

Type: non-polymer / PDB classification: HETAIN / Three letter code: L7F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GC1
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(Nc1cnccc1C)CC12CC2CCC1
CACTVS 3.385Cc1ccncc1NC(=O)C[C]23CCC[CH]2C3
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)CC23CCCC2C3

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SMILES CANONICAL

CACTVS 3.385Cc1ccncc1NC(=O)C[C@@]23CCC[C@@H]2C3
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)C[C@@]23CCC[C@@H]2C3

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InChI

InChI 1.06InChI=1S/C14H18N2O/c1-10-4-6-15-9-12(10)16-13(17)8-14-5-2-3-11(14)7-14/h4,6,9,11H,2-3,5,7-8H2,1H3,(H,16,17)/t11-,14+/m1/s1

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InChIKey

InChI 1.06ZVPGUVBZPWGJPX-RISCZKNCSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(1S,5R)-bicyclo[3.1.0]hexan-1-yl]-N-(4-methylpyridin-3-yl)acetamide
OpenEye OEToolkits 2.0.72-[(1~{S},5~{R})-1-bicyclo[3.1.0]hexanyl]-~{N}-(4-methylpyridin-3-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-7gc1:
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 MAT-POS-590ac91e-25 (Mpro-x10478)

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