3FF

2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypropyl]oxy}-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one

Created:	2011-03-10
Last modified:	2011-06-04

Find Related PDB Entry
2 entries where 3FF 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	52
Chiral Atom Count	1
Bond Count	55
Aromatic Bond Count	18

2D diagram of 3FF

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypropyl]oxy}-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₂₄ H₂₁ F₂ N O₄
Molecular Weight	425.425
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(c(F)c1)Nc4cc3c(C(=O)c2c(ccc(OCC(O)CO)c2)CC3)cc4
SMILES	CACTVS	3.370	OC[CH](O)COc1ccc2CCc3cc(Nc4ccc(F)cc4F)ccc3C(=O)c2c1
SMILES	OpenEye OEToolkits	1.7.0	c1cc2c(cc1Nc3ccc(cc3F)F)CCc4ccc(cc4C2=O)OCC(CO)O
Canonical SMILES	CACTVS	3.370	OC[C@@H](O)COc1ccc2CCc3cc(Nc4ccc(F)cc4F)ccc3C(=O)c2c1
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc2c(cc1Nc3ccc(cc3F)F)CCc4ccc(cc4C2=O)OC[C@@H](CO)O
InChI	InChI	1.03	InChI=1S/C24H21F2NO4/c25-16-4-8-23(22(26)10-16)27-17-5-7-20-15(9-17)2-1-14-3-6-19(11-21(14)24(20)30)31-13-18(29)12-28/h3-11,18,27-29H,1-2,12-13H2/t18-/m1/s1
InChIKey	InChI	1.03	HXMGCTFLLWPVFM-GOSISDBHSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2152944
PubChem	45279963
ChEMBL	CHEMBL2152944

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.