0F4

1-(3-{[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-6-yl]amino}phenyl)-3-[3-(trifluoromethyl)phenyl]urea

Created:	2012-01-03
Last modified:	2012-01-03

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1 entries where 0F4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	61
Aromatic Bond Count	23

2D diagram of 0F4

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Chemical Component Summary
Name	1-(3-{[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-6-yl]amino}phenyl)-3-[3-(trifluoromethyl)phenyl]urea
Systematic Name (OpenEye OEToolkits)	1-[3-[[(3Z)-2-oxidanylidene-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
Formula	C₂₇ H₂₀ F₃ N₅ O₂
Molecular Weight	503.475
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(ccc1)NC(=O)Nc2cccc(c2)Nc3ccc\4c(c3)NC(=O)C/4=C/c5cccn5
SMILES	CACTVS	3.370	FC(F)(F)c1cccc(NC(=O)Nc2cccc(Nc3ccc4c(NC(=O)C4=Cc5[nH]ccc5)c3)c2)c1
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)NC(=O)Nc2cccc(c2)Nc3ccc4c(c3)NC(=O)C4=Cc5ccc[nH]5)C(F)(F)F
Canonical SMILES	CACTVS	3.370	FC(F)(F)c1cccc(NC(=O)Nc2cccc(Nc3ccc\4c(NC(=O)C\4=C\c5[nH]ccc5)c3)c2)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)NC(=O)Nc2cccc(c2)Nc3ccc\4c(c3)NC(=O)/C4=C\c5ccc[nH]5)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C27H20F3N5O2/c28-27(29,30)16-4-1-5-18(12-16)33-26(37)34-20-7-2-6-19(13-20)32-21-9-10-22-23(14-17-8-3-11-31-17)25(36)35-24(22)15-21/h1-15,31-32H,(H,35,36)(H2,33,34,37)/b23-14-
InChIKey	InChI	1.03	JCRUDKWPDBIGME-UCQKPKSFSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2037224
PubChem	24816435
ChEMBL	CHEMBL2037224

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.