KEGG   DRUG: Sitagliptin (prop.INN)Help
Entry
D08516                      Drug                                   

Name
Sitagliptin (prop.INN)
Formula
C16H15F6N5O
Exact mass
407.1181
Mol weight
407.3136
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antidiabetic agent
 DG01601  DPP-4 inhibitor
 DG02044  Hypoglycemics
  DG01601  DPP-4 inhibitor
Remark
ATC code: A10BH01
Chemical structure group: DG00118
Product (DG00118): D06645<JP/US>
Product (mixture): D11066<US> D10261<US> D11064<JP>
Efficacy
Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
Target
DPP4 (CD26) [HSA:1803] [KO:K01278]
  Pathway
hsa04974  Protein digestion and absorption
Interaction
Drug interaction
Structure map
map07051  Antidiabetics
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A10 DRUGS USED IN DIABETES
   A10B BLOOD GLUCOSE LOWERING DRUGS, EXCL. INSULINS
    A10BH Dipeptidyl peptidase 4 (DPP-4) inhibitors
     A10BH01 Sitagliptin
      D08516  Sitagliptin (prop.INN)
USP drug classification [BR:br08302]
 Blood Glucose Regulators
  Antidiabetic Agents
   Sitagliptin
    D08516  Sitagliptin (prop.INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Peptidyl-peptidases
    DPP4 (CD26)
     D08516  Sitagliptin (prop.INN)
BRITE hierarchy
Other DBs
CAS: 486460-32-6
PubChem: 96025201
ChEBI: 40237
ChEMBL: CHEMBL1422
DrugBank: DB01261
PDB-CCD: 715[PDBj]
LigandBox: D08516
LinkDB All DBs
KCF data Show

ATOM        28
            1   C8y C    17.9900  -15.6100
            2   C8x C    17.9900  -17.0100
            3   C8y C    19.1800  -17.7100
            4   C8y C    20.4400  -17.0100
            5   C8x C    20.4400  -15.6100
            6   C8y C    19.1800  -14.9100
            7   X   F    19.1800  -13.5100
            8   X   F    19.1800  -19.1100
            9   X   F    16.8000  -14.9100
            10  C1b C    21.6300  -17.7100
            11  C1c C    22.8900  -17.0100
            12  C1b C    24.0100  -17.7100
            13  C5a C    25.2000  -17.0100
            14  N1y N    26.3900  -17.7100
            15  O5a O    25.2000  -15.6100
            16  N1a N    22.8900  -15.6100
            17  C1x C    26.3900  -19.1100
            18  C1x C    27.6500  -19.8100
            19  N4y N    28.8400  -19.1100
            20  C8y C    28.8400  -17.7100
            21  C1x C    27.6500  -17.0100
            22  C8y C    30.1700  -19.5300
            23  N5x N    31.0100  -18.4100
            24  N5x N    30.1700  -17.2900
            25  C1d C    30.1700  -20.9300
            26  X   F    30.1700  -22.3300
            27  X   F    31.5700  -20.9300
            28  X   F    28.7700  -20.9300
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     3   8 1
            9     1   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 2
            16   11  16 1 #Up
            17   14  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   14  21 1
            23   19  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 2
            27   22  25 1
            28   25  26 1
            29   25  27 1
            30   25  28 1

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