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- ChemComp-KIQ: (1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]... -

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Basic information

EntryDatabase: PDB chemical components / ID: KIQ
NameName: (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

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Chemical information

Composition
Formula: C19H17F6N5O / Number of atoms: 48 / Formula weight: 445.362 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: KIQ
History
Create componentSep 5, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04Fc1cc(c(F)cc1F)C2C(N)CC(=CC2)C(=O)N4Cc3nnc(n3CC4)C(F)(F)F
CACTVS 3.341N[CH]1CC(=CC[CH]1c2cc(F)c(F)cc2F)C(=O)N3CCn4c(C3)nnc4C(F)(F)F
OpenEye OEToolkits 1.5.0c1c(c(cc(c1F)F)F)C2CC=C(CC2N)C(=O)N3CCn4c(nnc4C(F)(F)F)C3

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SMILES CANONICAL

CACTVS 3.341N[C@H]1CC(=CC[C@@H]1c2cc(F)c(F)cc2F)C(=O)N3CCn4c(C3)nnc4C(F)(F)F
OpenEye OEToolkits 1.5.0c1c(c(cc(c1F)F)F)[C@H]2CC=C(C[C@@H]2N)C(=O)N3CCn4c(nnc4C(F)(F)F)C3

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03NVVSPGQEXMJZIR-BMIGLBTASA-N

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SYSTEMATIC NAME

ACDLabs 10.04(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
OpenEye OEToolkits 1.5.0[(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

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PDB entries

Showing all 1 items

PDB-2i78:
Crystal structure of human dipeptidyl peptidase IV (DPP IV) complexed with ABT-341, a cyclohexene-constrained phenethylamine inhibitor

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