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- ChemComp-3RA: 5-(1,3-benzodioxol-5-ylmethyl)-2-(phenylamino)-4H-imidazol-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 3RA
NameName: 5-(1,3-benzodioxol-5-ylmethyl)-2-(phenylamino)-4H-imidazol-4-one

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Chemical information

Composition
Formula: C17H13N3O3 / Number of atoms: 36 / Formula weight: 307.303 / Formal charge: 0
Others

3raw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3RA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RAW
History
Create componentApr 4, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01O=C1N=C(N=C1Cc2ccc3OCOc3c2)Nc4ccccc4
CACTVS 3.370O=C1N=C(Nc2ccccc2)N=C1Cc3ccc4OCOc4c3
OpenEye OEToolkits 1.7.0c1ccc(cc1)NC2=NC(=O)C(=N2)Cc3ccc4c(c3)OCO4

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SMILES CANONICAL

CACTVS 3.370O=C1N=C(Nc2ccccc2)N=C1Cc3ccc4OCOc4c3
OpenEye OEToolkits 1.7.0c1ccc(cc1)NC2=NC(=O)C(=N2)Cc3ccc4c(c3)OCO4

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InChI

InChI 1.03InChI=1S/C17H13N3O3/c21-16-13(8-11-6-7-14-15(9-11)23-10-22-14)19-17(20-16)18-12-4-2-1-3-5-12/h1-7,9H,8,10H2,(H,18,20,21)

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InChIKey

InChI 1.03ZDINVWCJHPMIKS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(1,3-benzodioxol-5-ylmethyl)-2-(phenylamino)-4H-imidazol-4-one
OpenEye OEToolkits 1.7.05-(1,3-benzodioxol-5-ylmethyl)-2-phenylazanyl-imidazol-4-one

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PDB entries

Showing all 4 items

PDB-3raw:
Crystal Structure of human CDC-like kinase 3 isoform in complex with leucettine L41

PDB-4aze:
Human DYRK1A in complex with Leucettine L41

PDB-4azf:
Human DYRK2 in complex with Leucettine L41

PDB-4gw8:
Human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and Leucettine L41

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