0JE

3-[5-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1,1-diethylurea

Created:	2012-01-23
Last modified:	2012-01-23

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1 entries where 0JE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	15

2D diagram of 0JE

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Chemical Component Summary
Name	3-[5-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1,1-diethylurea
Systematic Name (OpenEye OEToolkits)	3-[5-(5-ethoxy-6-fluoranyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1,1-diethyl-urea
Formula	C₁₇ H₂₁ F N₆ O₂
Molecular Weight	360.386
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc3c(c2nc1cc(OCC)c(F)cc1n2)nnc3)N(CC)CC
SMILES	CACTVS	3.370	CCOc1cc2nc([nH]c2cc1F)c3[nH]ncc3NC(=O)N(CC)CC
SMILES	OpenEye OEToolkits	1.7.6	CCN(CC)C(=O)Nc1cn[nH]c1c2[nH]c3cc(c(cc3n2)OCC)F
Canonical SMILES	CACTVS	3.370	CCOc1cc2nc([nH]c2cc1F)c3[nH]ncc3NC(=O)N(CC)CC
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCN(CC)C(=O)Nc1cn[nH]c1c2[nH]c3cc(c(cc3n2)OCC)F
InChI	InChI	1.03	InChI=1S/C17H21FN6O2/c1-4-24(5-2)17(25)22-13-9-19-23-15(13)16-20-11-7-10(18)14(26-6-3)8-12(11)21-16/h7-9H,4-6H2,1-3H3,(H,19,23)(H,20,21)(H,22,25)
InChIKey	InChI	1.03	UJXIKUVGGQECLJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2017551
PubChem	135566617
ChEMBL	CHEMBL2017551

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.