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- ChemComp-417: (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 417
NameName: (1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-A]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine

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Chemical information

Composition
Formula: C18H19F6N5 / Number of atoms: 48 / Formula weight: 419.367 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 417 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentApr 13, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / DrugBank / PubChem / PubChem_TPharma / ZINC / 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)C4CCC(N3Cc2nnc(n2CC3)C(F)(F)F)CC4N
CACTVS 3.341N[CH]1C[CH](CC[CH]1c2cc(F)c(F)cc2F)N3CCn4c(C3)nnc4C(F)(F)F
OpenEye OEToolkits 1.5.0c1c(c(cc(c1F)F)F)C2CCC(CC2N)N3CCn4c(nnc4C(F)(F)F)C3

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SMILES CANONICAL

CACTVS 3.341N[C@H]1C[C@H](CC[C@@H]1c2cc(F)c(F)cc2F)N3CCn4c(C3)nnc4C(F)(F)F
OpenEye OEToolkits 1.5.0c1c(c(cc(c1F)F)F)[C@H]2CC[C@@H](C[C@@H]2N)[N@@]3CCn4c(nnc4C(F)(F)F)C3

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InChI

InChI 1.03InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1

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InChIKey

InChI 1.03CNKRZILQBKJWDS-WMFXKJRFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine
OpenEye OEToolkits 1.5.0(1S,2R,5S)-5-[(7R)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

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PDB entries

Showing all 1 items

PDB-2p8s:
Human dipeptidyl peptidase IV/CD26 in complex with a cyclohexalamine inhibitor

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