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- ChemComp-NRW: N,3-dimethyl-N-[(pyridin-3-yl)methyl]-1,2-oxazole-5-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: NRW
NameName: N,3-dimethyl-N-[(pyridin-3-yl)methyl]-1,2-oxazole-5-carboxamide

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Chemical information

Composition
Formula: C12H13N3O2 / Number of atoms: 30 / Formula weight: 231.251 / Formal charge: 0
Others

5fzk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NRW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FZK
History
Create componentMar 23, 2016
Initial releaseApr 6, 2016
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 12.01Cc2cc(C(N(C)Cc1cccnc1)=O)on2
CACTVS 3.385CN(Cc1cccnc1)C(=O)c2onc(C)c2
OpenEye OEToolkits 1.7.6Cc1cc(on1)C(=O)N(C)Cc2cccnc2

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SMILES CANONICAL

CACTVS 3.385CN(Cc1cccnc1)C(=O)c2onc(C)c2
OpenEye OEToolkits 1.7.6Cc1cc(on1)C(=O)N(C)Cc2cccnc2

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InChI

InChI 1.03InChI=1S/C12H13N3O2/c1-9-6-11(17-14-9)12(16)15(2)8-10-4-3-5-13-7-10/h3-7H,8H2,1-2H3

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InChIKey

InChI 1.03YRZCJLIACJLYBI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,3-dimethyl-N-[(pyridin-3-yl)methyl]-1,2-oxazole-5-carboxamide
OpenEye OEToolkits 1.7.6N,3-dimethyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-5fzk:
Crystal structure of the catalytic domain of human JARID1B in complex with 3D fragment N,3-dimethyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-5- carboxamide (N10051a) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening)

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