4F1

4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid

Created:	2015-03-13
Last modified:	2015-12-16

Find Related PDB Entry
7 entries where 4F1 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	43
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	22

2D diagram of 4F1

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonylindazol-3-yl]benzoic acid
Formula	C₂₂ H₁₂ Cl F₃ N₂ O₃
Molecular Weight	444.79
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3(C(=O)c1c(Cl)cccc1C(F)(F)F)c4ccccc4c(c2ccc(cc2)C(O)=O)n3
SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4ccccc24
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)c(nn2C(=O)c3c(cccc3Cl)C(F)(F)F)c4ccc(cc4)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4ccccc24
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)c(nn2C(=O)c3c(cccc3Cl)C(F)(F)F)c4ccc(cc4)C(=O)O
InChI	InChI	1.03	InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31)
InChIKey	InChI	1.03	DANLZOIRUUHIIX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3598140
PubChem	68159303
ChEMBL	CHEMBL3598140

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.