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- ChemComp-K0P: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: K0P
NameName: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide

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Chemical information

Composition
Formula: C12H14N4O / Number of atoms: 31 / Formula weight: 230.266 / Formal charge: 0
Others

5qje

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K0P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QJE
History
Create componentOct 25, 2018
Initial releaseDec 19, 2018
External linksUniChem / ChemSpider / PubChem / ZINC / 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(Cc1cnn(c1)CC)C(c2cnccc2)=O
CACTVS 3.385CCn1cc(CNC(=O)c2cccnc2)cn1
OpenEye OEToolkits 2.0.6CCn1cc(cn1)CNC(=O)c2cccnc2

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SMILES CANONICAL

CACTVS 3.385CCn1cc(CNC(=O)c2cccnc2)cn1
OpenEye OEToolkits 2.0.6CCn1cc(cn1)CNC(=O)c2cccnc2

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InChI

InChI 1.03InChI=1S/C12H14N4O/c1-2-16-9-10(7-15-16)6-14-12(17)11-4-3-5-13-8-11/h3-5,7-9H,2,6H2,1H3,(H,14,17)

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InChIKey

InChI 1.03BMMWLPQUDGCRRJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide
OpenEye OEToolkits 2.0.6~{N}-[(1-ethylpyrazol-4-yl)methyl]pyridine-3-carboxamide

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PDB entries

Showing all 2 items

PDB-5qje:
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z275181224

PDB-5rkk:
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z275181224

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