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- ChemComp-GV4: 2-cyano-~{N}-(1,3,5-trimethylpyrazol-4-yl)ethanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: GV4
NameName: 2-cyano-~{N}-(1,3,5-trimethylpyrazol-4-yl)ethanamide

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Chemical information

Composition
Formula: C9H12N4O / Number of atoms: 26 / Formula weight: 192.218 / Formal charge: 0
Others

5qi5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GV4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QI5
History
Create componentJun 1, 2018
Initial releaseApr 10, 2019
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

CACTVS 3.385Cn1nc(C)c(NC(=O)CC#N)c1C
OpenEye OEToolkits 2.0.6Cc1c(c(n(n1)C)C)NC(=O)CC#N

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SMILES CANONICAL

CACTVS 3.385Cn1nc(C)c(NC(=O)CC#N)c1C
OpenEye OEToolkits 2.0.6Cc1c(c(n(n1)C)C)NC(=O)CC#N

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InChI

InChI 1.03InChI=1S/C9H12N4O/c1-6-9(7(2)13(3)12-6)11-8(14)4-5-10/h4H2,1-3H3,(H,11,14)

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InChIKey

InChI 1.03GCDMTIQQHYQVGI-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-5qi5:
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000633a

PDB-7gae:
PanDDA analysis group deposition -- Crystal Structure of MAP1LC3B in complex with Z1688504114

PDB-7h36:
Group deposition for crystallographic fragment screening of Coxsackievirus A16 (G-10) 2A protease -- Crystal structure of Coxsackievirus A16 (G-10) 2A protease in complex with Z1688504114 (A71EV2A-x0310)

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