KEGG   COMPOUND: C20784Help
Entry
C20784                      Compound                               

Name
ADP-5-ethyl-4-methylthiazole-2-carboxylate;
Adenosine diphospho-5-beta-ethyl-4-methylthiazole-2-carboxylic acid
Formula
C17H22N6O12P2S
Exact mass
596.0492
Mol weight
596.4021
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00730  Thiamine metabolism
map01100  Metabolic pathways
Enzyme
2.4.2.59        2.4.2.60
Other DBs
PubChem: 254741251
ChEBI: 134399
PDB-CCD: AHZ[PDBj]
KCF data Show

ATOM        38
            1   C8y C    11.4772  -28.8001
            2   N5x N    11.9242  -30.1279
            3   C8y C    13.3250  -30.1133
            4   C8y C    13.7439  -28.7763
            5   S2x S    12.6020  -27.9649
            6   C1b C    14.9494  -28.0813
            7   C1b C    16.1628  -28.7816
            8   C1a C    14.1567  -31.2332
            9   C6a C    10.1327  -28.3790
            10  O6a O     9.1263  -29.3043
            11  O6a O     9.8209  -26.9863
            12  O2b O    17.3725  -28.1040
            13  P1b P    18.7698  -28.1040
            14  O2c O    20.0972  -28.1040
            15  P1b P    21.4246  -28.1040
            16  O2b O    22.7520  -28.1040
            17  O1c O    18.7698  -26.7766
            18  O1c O    21.4246  -26.7766
            19  O1c O    18.7698  -29.4314
            20  O1c O    21.4246  -29.4314
            21  C1y C    25.5466  -28.7327
            22  C1y C    25.9658  -29.9903
            23  C1y C    27.3630  -29.9903
            24  C1y C    27.7123  -28.7327
            25  O2x O    26.6644  -27.8944
            26  C1b C    24.1493  -28.1040
            27  N4y N    28.9699  -26.7067
            28  O1a O    25.1973  -31.1081
            29  O1a O    28.1315  -31.0382
            30  C8x C    29.8083  -25.5889
            31  N5x N    29.0398  -24.4711
            32  C8y C    27.7123  -24.8902
            33  C8y C    27.7123  -26.2177
            34  C8y C    26.5945  -24.1916
            35  N5x N    25.3370  -24.8902
            36  C8x C    25.3370  -26.2177
            37  N5x N    26.5247  -26.9163
            38  N1a N    26.5945  -22.8642
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     6   7 1
            8     3   8 1
            9     1   9 1
            10    9  10 1
            11    9  11 2
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   13  17 2
            17   15  18 2
            18   13  19 1
            19   15  20 1
            20   21  22 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24   21  25 1
            25   21  26 1 #Up
            26   16  26 1
            27   24  27 1 #Up
            28   22  28 1 #Down
            29   23  29 1 #Down
            30   27  30 1
            31   30  31 2
            32   31  32 1
            33   32  33 1
            34   27  33 1
            35   32  34 2
            36   34  35 1
            37   35  36 2
            38   36  37 1
            39   33  37 2
            40   34  38 1
            41    7  12 1

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