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- ChemComp-UGP: 2-(3-cyanophenyl)-N-(4-methylpyridin-3-yl)acetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: UGP
NameName: 2-(3-cyanophenyl)-N-(4-methylpyridin-3-yl)acetamide

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Chemical information

Composition
Formula: C15H13N3O / Number of atoms: 32 / Formula weight: 251.283 / Formal charge: 0
Others

5rgx

Type: non-polymer / PDB classification: HETAIN / Three letter code: UGP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RGX
History
Create componentMay 18, 2020
Initial releaseMay 27, 2020
External linksUniChem / ChemSpider / BindingDB / PubChem / 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 12.01N(C(Cc1cccc(C#N)c1)=O)c2cnccc2C
CACTVS 3.385Cc1ccncc1NC(=O)Cc2cccc(c2)C#N
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)Cc2cccc(c2)C#N

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SMILES CANONICAL

CACTVS 3.385Cc1ccncc1NC(=O)Cc2cccc(c2)C#N
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)Cc2cccc(c2)C#N

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InChI

InChI 1.03InChI=1S/C15H13N3O/c1-11-5-6-17-10-14(11)18-15(19)8-12-3-2-4-13(7-12)9-16/h2-7,10H,8H2,1H3,(H,18,19)

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InChIKey

InChI 1.03OTFRLGRHXMKEAF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(3-cyanophenyl)-N-(4-methylpyridin-3-yl)acetamide
OpenEye OEToolkits 2.0.72-(3-cyanophenyl)-~{N}-(4-methylpyridin-3-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-5rgx:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1344037997 (Mpro-x2572)

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