KIQ

(1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUOROPHENYL)CYCLOHEX-3-EN-1-AMINE

Created:	2006-09-05
Last modified:	2011-06-04

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1 entries where KIQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	2
Bond Count	51
Aromatic Bond Count	11

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Chemical Component Summary
Name	(1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUOROPHENYL)CYCLOHEX-3-EN-1-AMINE
Systematic Name (OpenEye OEToolkits)	[(4R,5S)-5-amino-4-(2,4,5-trifluorophenyl)-1-cyclohexenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c]pyrazin-7-yl]methanone
Formula	C₁₉ H₁₇ F₆ N₅ O
Molecular Weight	445.362
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1cc(c(F)cc1F)C2C(N)CC(=CC2)C(=O)N4Cc3nnc(n3CC4)C(F)(F)F
SMILES	CACTVS	3.341	N[CH]1CC(=CC[CH]1c2cc(F)c(F)cc2F)C(=O)N3CCn4c(C3)nnc4C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	c1c(c(cc(c1F)F)F)C2CC=C(CC2N)C(=O)N3CCn4c(nnc4C(F)(F)F)C3
Canonical SMILES	CACTVS	3.341	N[C@H]1CC(=CC[C@@H]1c2cc(F)c(F)cc2F)C(=O)N3CCn4c(C3)nnc4C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1c(c(cc(c1F)F)F)[C@H]2CC=C(C[C@@H]2N)C(=O)N3CCn4c(nnc4C(F)(F)F)C3
InChI	InChI	1.03	InChI=1S/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2/t10-,15+/m1/s1
InChIKey	InChI	1.03	NVVSPGQEXMJZIR-BMIGLBTASA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB08044
Name	ABT-341
Groups	experimental
Description	ABT-341 is a potent and selective DPP-4 inhibitor with a structure very similar to sitagliptin (in 2D; the 3D structure is significantly different). [A39406]
Synonyms	(1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUOROPHENYL)CYCLOHEX-3-EN-1-AMINE ABT-341
Categories	Benzene Derivatives Enzyme Inhibitors Protease Inhibitors
CAS number	913623-69-5

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Dipeptidyl peptidase 4	MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLK...	unknown	inhibitor

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682