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- ChemComp-448: (2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZ... -

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Basic information

EntryDatabase: PDB chemical components / ID: 448
NameName: (2R)-4-[(8R)-8-methyl-2-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[1,5-A]pyrazin-7(8H)-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-amine

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Chemical information

Composition
Formula: C17H17F6N5O / Number of atoms: 46 / Formula weight: 421.34 / Formal charge: 0
Others

2qoe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 448 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QOE
History
Create componentJul 25, 2007
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)CC(N)CC(=O)N3C(c2nc(nn2CC3)C(F)(F)F)C
CACTVS 3.341C[CH]1N(CCn2nc(nc12)C(F)(F)F)C(=O)C[CH](N)Cc3cc(F)c(F)cc3F
OpenEye OEToolkits 1.5.0CC1c2nc(nn2CCN1C(=O)CC(Cc3cc(c(cc3F)F)F)N)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341C[C@H]1N(CCn2nc(nc12)C(F)(F)F)C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F
OpenEye OEToolkits 1.5.0C[C@@H]1c2nc(nn2CCN1C(=O)C[C@@H](Cc3cc(c(cc3F)F)F)N)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/t8-,10-/m1/s1

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InChIKey

InChI 1.03FDEXEPZGMKFCTG-PSASIEDQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-4-[(8R)-8-methyl-2-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[1,5-a]pyrazin-7(8H)-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-amine
OpenEye OEToolkits 1.5.0(3R)-3-amino-1-[(8R)-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

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PDB entries

Showing all 1 items

PDB-2qoe:
Human Dipeptidyl Peptidase IV in complex with a Triazolopiperazine-based beta amino acid Inhibitor

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