CWT

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)imidazol-4-one

Created:	2012-08-22
Last modified:	2021-03-01

Find Related PDB Entry
1 entries where CWT is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	6

2D diagram of CWT

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)imidazol-4-one
Synonyms	Leucettine L4
Systematic Name (OpenEye OEToolkits)	(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)imidazol-4-one
Formula	C₁₅ H₁₇ N₃ O₃
Molecular Weight	287.314
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1N(C(=N/C1=C\c2ccc3OCOc3c2)NC(C)C)C
SMILES	CACTVS	3.385	CC(C)NC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1C
SMILES	OpenEye OEToolkits	1.9.2	CC(C)NC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1C
Canonical SMILES	CACTVS	3.385	CC(C)NC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1C
Canonical SMILES	OpenEye OEToolkits	1.9.2	CC(C)NC1=N/C(=C\c2ccc3c(c2)OCO3)/C(=O)N1C
InChI	InChI	1.03	InChI=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-
InChIKey	InChI	1.03	ILLXEUXWCCUOCH-WDZFZDKYSA-N

Related Resource References

Resource Name	Reference
PubChem	136086893, 53310986
ChEMBL	CHEMBL1802844

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.