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Summary Geometry Related PDB entries

8IQ

Summary

Name:	2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethoxy)benzoic acid
Formula:	C18 H15 F3 N2 O3
Formal charge:	0
Formula weight:	364.319 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethoxy)benzoic acid
OpenEye OEToolkits	2.0.7	2-[2-(1~{H}-indol-3-yl)ethylamino]-5-(trifluoromethyloxy)benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)Oc1ccc(NCCc2c[NH]c3ccccc32)c(c1)C(=O)O
InChI	InChI	1.03	InChI=1S/C18H15F3N2O3/c19-18(20,21)26-12-5-6-16(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	JBKMTXNTOPCVOT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cc(OC(F)(F)F)ccc1NCCc2c[nH]c3ccccc23
SMILES	CACTVS	3.385	OC(=O)c1cc(OC(F)(F)F)ccc1NCCc2c[nH]c3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)CCNc3ccc(cc3C(=O)O)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)CCNc3ccc(cc3C(=O)O)OC(F)(F)F

226262

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