F8A

9-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid

Created:	2009-01-13
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where F8A 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	45
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	16

2D diagram of F8A

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	9-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
Systematic Name (OpenEye OEToolkits)	9-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
Formula	C₂₁ H₁₈ F₃ N O₂
Molecular Weight	373.368
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1ccccc1Cn3c2c(C(=O)O)cccc2c4c3CCCC4
SMILES	CACTVS	3.341	OC(=O)c1cccc2c3CCCCc3n(Cc4ccccc4C(F)(F)F)c12
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(c(c1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3)C(F)(F)F
Canonical SMILES	CACTVS	3.341	OC(=O)c1cccc2c3CCCCc3n(Cc4ccccc4C(F)(F)F)c12
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(c(c1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C21H18F3NO2/c22-21(23,24)17-10-3-1-6-13(17)12-25-18-11-4-2-7-14(18)15-8-5-9-16(19(15)25)20(26)27/h1,3,5-6,8-10H,2,4,7,11-12H2,(H,26,27)
InChIKey	InChI	1.03	XAYKLHUEULGGGJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	10022216
ChEMBL	CHEMBL474942

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.