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- ChemComp-715: (2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 715
NameName: (2R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-A]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-A
Synonyms: Sitagliptin

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Chemical information

Composition
Formula: C16H15F6N5O / Number of atoms: 43 / Formula weight: 407.314 / Formal charge: 0
Others

1x70

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 715 / Model coordinates PDB-ID: 1X70
History
Create componentAug 16, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 11, 2012
Modify synonymsJun 5, 2020
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)N3Cc2nnc(n2CC3)C(F)(F)F
CACTVS 3.341N[CH](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F
OpenEye OEToolkits 1.5.0c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N

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SMILES CANONICAL

CACTVS 3.341N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F
OpenEye OEToolkits 1.5.0c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N

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InChI

InChI 1.03InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1

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InChIKey

InChI 1.03MFFMDFFZMYYVKS-SECBINFHSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

PDB-1x70:
HUMAN DIPEPTIDYL PEPTIDASE IV IN COMPLEX WITH A BETA AMINO ACID INHIBITOR

PDB-4ffw:
Crystal Structure of Dipeptidyl Peptidase IV (DPP4, DPP-IV, CD26) in Complex with Fab + sitagliptin

PDB-7y4g:
sit-bound btDPP4

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