8IL

2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid

Created:	2021-09-20
Last modified:	2022-09-28

Find Related PDB Entry
1 entries where 8IL 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	40
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	16

2D diagram of 8IL

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid
Systematic Name (OpenEye OEToolkits)	2-[2-(1~{H}-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid
Formula	C₁₈ H₁₅ F₃ N₂ O₂
Molecular Weight	348.319
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1ccc(NCCc2c[NH]c3ccccc32)c(c1)C(=O)O
SMILES	CACTVS	3.385	OC(=O)c1cc(ccc1NCCc2c[nH]c3ccccc23)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)CCNc3ccc(cc3C(=O)O)C(F)(F)F
Canonical SMILES	CACTVS	3.385	OC(=O)c1cc(ccc1NCCc2c[nH]c3ccccc23)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)CCNc3ccc(cc3C(=O)O)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C18H15F3N2O2/c19-18(20,21)12-5-6-16(14(9-12)17(24)25)22-8-7-11-10-23-15-4-2-1-3-13(11)15/h1-6,9-10,22-23H,7-8H2,(H,24,25)
InChIKey	InChI	1.03	RWKMHYNDBBVNAX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	164946663

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.