KEGG   DRUG: D05781Help
Entry
D05781                      Drug                                   

Name
Saccharin calcium (USP);
Calcium saccharin hydrate
Formula
(C7H4NO3S)2. 7H2O. Ca
Exact mass
530.0189
Mol weight
530.5381
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Sweetener [non-nutritive]
Remark
Drug group: 
Target
taste receptor type 1 member 2 (TAS1R2) agonist [HSA:80834] [KO:K04625];
taste receptor type 1 member 3 (TAS1R3) agonist [HSA:83756] [KO:K04626]
  Pathway
hsa04742  Taste transduction
hsa04973  Carbohydrate digestion and absorption  
 
Interaction
Drug interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Metabotropic glutamate receptor family
   Chemoreception
    taste receptor type 1
     Saccharin
      D05781  Saccharin calcium (USP)
BRITE hierarchy
Other DBs
CAS: 
6381-91-5
PubChem: 
LigandBox: 
KCF data Show

ATOM        32
            1   C8y C    25.6987  -16.8988
            2   C8y C    25.6925  -18.2957
            3   S2x S    27.0194  -18.7311
            4   N1x N    27.8411  -17.6033 #-
            5   C5x C    27.0294  -16.4683
            6   C8x C    23.2726  -18.3002
            7   C8x C    24.4858  -18.9985
            8   C8x C    24.4892  -16.1970
            9   C8x C    23.2743  -16.8995
            10  O5x O    27.3847  -15.1051
            11  O3c O    26.1250  -19.8166
            12  O3c O    28.3468  -19.1863
            13  Z   Ca   32.0600  -15.6800 #2+
            14  O0  O    33.3900  -18.6200
            15  C8y C    25.6987  -16.8988
            16  C8y C    25.6925  -18.2957
            17  S2x S    27.0194  -18.7311
            18  N1x N    27.8411  -17.6033 #-
            19  C5x C    27.0294  -16.4683
            20  O5x O    27.3847  -15.1051
            21  O3c O    26.1250  -19.8166
            22  O3c O    28.3468  -19.1863
            23  C8x C    24.4858  -18.9985
            24  C8x C    23.2726  -18.3002
            25  C8x C    23.2743  -16.8995
            26  C8x C    24.4892  -16.1970
            27  O0  O    33.3900  -18.6200
            28  O0  O    33.3900  -18.6200
            29  O0  O    33.3900  -18.6200
            30  O0  O    33.3900  -18.6200
            31  O0  O    33.3900  -18.6200
            32  O0  O    33.3900  -18.6200
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     6   7 2
            5     7   2 1
            6     1   8 1
            7     8   9 2
            8     9   6 1
            9     4   5 1
            10    5  10 2
            11    5   1 1
            12    3  11 2
            13    3  12 2
            14   15  16 2
            15   16  17 1
            16   17  18 1
            17   24  23 2
            18   23  16 1
            19   15  26 1
            20   26  25 2
            21   25  24 1
            22   18  19 1
            23   19  20 2
            24   19  15 1
            25   17  21 2
            26   17  22 2
BRACKET     1    22.4000  -20.4400   22.4000  -14.2800
            1    29.0500  -14.2800   29.0500  -20.4400
            1  2
 ORIGINAL  1    1   2   3   4   5  10  11  12   7   6   9   8
 REPEAT    1   15  16  17  18  19  20  21  22  23  24  25  26
            2    31.1500  -19.4600   31.1500  -17.6400
            2    33.9500  -17.6400   33.9500  -19.4600
            2  7
 ORIGINAL  2   14
 REPEAT    2   27  28  29  30  31  32

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