2EE

1-(3-{[2-(benzyloxy)-5-chloro-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea

Created:	2013-09-27
Last modified:	2014-04-30

Find Related PDB Entry
1 entries where 2EE 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	60
Chiral Atom Count	0
Bond Count	62
Aromatic Bond Count	17

2D diagram of 2EE

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-(3-{[2-(benzyloxy)-5-chloro-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea
Systematic Name (OpenEye OEToolkits)	1-[3-[(5-chloranyl-2-phenylmethoxy-3-prop-2-enyl-phenyl)methylamino]propyl]-3-thiophen-3-yl-urea
Formula	C₂₅ H₂₈ Cl N₃ O₂ S
Molecular Weight	470.027
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCCCNCc2cc(Cl)cc(c2OCc1ccccc1)C/C=C)Nc3ccsc3
SMILES	CACTVS	3.385	Clc1cc(CNCCCNC(=O)Nc2cscc2)c(OCc3ccccc3)c(CC=C)c1
SMILES	OpenEye OEToolkits	1.7.6	C=CCc1cc(cc(c1OCc2ccccc2)CNCCCNC(=O)Nc3ccsc3)Cl
Canonical SMILES	CACTVS	3.385	Clc1cc(CNCCCNC(=O)Nc2cscc2)c(OCc3ccccc3)c(CC=C)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	C=CCc1cc(cc(c1OCc2ccccc2)CNCCCNC(=O)Nc3ccsc3)Cl
InChI	InChI	1.03	InChI=1S/C25H28ClN3O2S/c1-2-7-20-14-22(26)15-21(24(20)31-17-19-8-4-3-5-9-19)16-27-11-6-12-28-25(30)29-23-10-13-32-18-23/h2-5,8-10,13-15,18,27H,1,6-7,11-12,16-17H2,(H2,28,29,30)
InChIKey	InChI	1.03	PTVMLFAESGWFGV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	73659156

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.