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- ChemComp-CWT: (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-yla... -

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Basic information

EntryDatabase: PDB chemical components / ID: CWT
NameName: (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)imidazol-4-one
Synonyms: Leucettine L4

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Chemical information

Composition
Formula: C15H17N3O3 / Number of atoms: 38 / Formula weight: 287.314 / Formal charge: 0
Others

4b7t

Type: non-polymer / PDB classification: HETAIN / Three letter code: CWT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B7T
History
Create componentAug 22, 2012
Initial releaseJan 25, 2013
Modify descriptorSep 5, 2014
Modify synonymsMar 1, 2021
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/C1=C\c2ccc3OCOc3c2)NC(C)C)C
CACTVS 3.385CC(C)NC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1C
OpenEye OEToolkits 1.9.2CC(C)NC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1C

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SMILES CANONICAL

CACTVS 3.385CC(C)NC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1C
OpenEye OEToolkits 1.9.2CC(C)NC1=N/C(=C\c2ccc3c(c2)OCO3)/C(=O)N1C

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InChI

InChI 1.03InChI=1S/C15H17N3O3/c1-9(2)16-15-17-11(14(19)18(15)3)6-10-4-5-12-13(7-10)21-8-20-12/h4-7,9H,8H2,1-3H3,(H,16,17)/b11-6-

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InChIKey

InChI 1.03ILLXEUXWCCUOCH-WDZFZDKYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)-3,5-dihydro-4H-imidazol-4-one
OpenEye OEToolkits 1.9.2(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)imidazol-4-one

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PDB entries

Showing all 1 items

PDB-4b7t:
Glycogen Synthase Kinase 3 Beta complexed with Axin Peptide and Leucettine L4

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