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- ChemComp-OKW: 2-(3-chlorophenyl)-N-(6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl)ac... -

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Basic information

EntryDatabase: PDB chemical components / ID: OKW
NameName: 2-(3-chlorophenyl)-N-(6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl)acetamide

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Chemical information

Composition
Formula: C16H15ClN2O / Number of atoms: 35 / Formula weight: 286.756 / Formal charge: 0
Others

7gfx

Type: non-polymer / PDB classification: HETAIN / Three letter code: OKW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GFX
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 12.01Clc1cccc(c1)CC(=O)Nc1cncc2CCCc21
CACTVS 3.385Clc1cccc(CC(=O)Nc2cncc3CCCc23)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCC3

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SMILES CANONICAL

CACTVS 3.385Clc1cccc(CC(=O)Nc2cncc3CCCc23)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCC3

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InChI

InChI 1.06InChI=1S/C16H15ClN2O/c17-13-5-1-3-11(7-13)8-16(20)19-15-10-18-9-12-4-2-6-14(12)15/h1,3,5,7,9-10H,2,4,6,8H2,(H,19,20)

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InChIKey

InChI 1.06NJHYHXQHRGWKMO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(3-chlorophenyl)-N-(6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl)acetamide
OpenEye OEToolkits 2.0.72-(3-chlorophenyl)-~{N}-(6,7-dihydro-5~{H}-cyclopenta[c]pyridin-4-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-7gfx:
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-199e2e7c-1 (Mpro-x12000)

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