KEGG   RPAIR: RP00538Help
Entry
RP00538                     RPair                                  

Name
C00068_C05381
Compound
C00068  
Thiamin diphosphate
C05381  
3-Carboxy-1-hydroxypropyl-ThPP
Type
main
RDM
1
1     C8x-C8y:*-C1c:N5y+S2x-N5y+S2x
RClass
Related pair
Reaction
Enzyme
KCF data Show

ALIGN       26
            1     1:N5y   1:N5y #M1
            2     2:C8y   3:C8y
            3     3:C1b   4:C1b
            4     4:C8x   2:C8y #R1
            5     5:C8y   7:C8y
            6     6:C1a   8:C1a
            7     7:C8y   9:C8y
            8     8:S2x   5:S2x #M1
            9     9:C1b  12:C1b
            10   10:C8y  13:C8y
            11   11:C8x  14:C8x
            12   12:C1b  15:C1b
            13   13:N5x  16:N5x
            14   14:N1a  17:N1a
            15   15:N5x  18:N5x
            16   16:O2b  19:O2b
            17   17:C8y  20:C8y
            18   18:C1a  22:C1a
            19   19:P1b  21:P1b
            20   20:O2c  23:O2c
            21   21:O1c  28:O1c
            22   22:O1c  24:O1c
            23   23:P1b  25:P1b
            24   24:O1c  27:O1c
            25   25:O1c  26:O1c
            26   26:O1c  29:O1c
            -       *     6:C1c #D1
ENTRY1      
 COMPOUND  C00068
 ATOM      26
            1   N5y N    22.1981  -22.6675 #+
            2   C8y C    23.1854  -23.6608
            3   C1b C    20.9887  -21.9723
            4   C8x C    22.8465  -21.4172
            5   C8y C    24.4358  -23.0297
            6   C1a C    22.9634  -25.0397
            7   C8y C    19.7793  -22.6734
            8   S2x S    24.2254  -21.6451
            9   C1b C    25.6803  -23.6666
            10  C8y C    19.7793  -24.0756
            11  C8x C    18.5525  -21.9723
            12  C1b C    26.8546  -22.9130
            13  N5x N    18.5525  -24.7942
            14  N1a N    20.9887  -24.7825
            15  N5x N    17.3431  -22.6734
            16  O2b O    28.0989  -23.5497
            17  C8y C    17.3431  -24.0756
            18  C1a C    16.1337  -24.7767
            19  P1b P    29.4989  -23.5497
            20  O2c O    30.8989  -23.5497
            21  O1c O    29.4989  -22.1497
            22  O1c O    29.4989  -24.9497
            23  P1b P    32.2989  -23.5497
            24  O1c O    33.6989  -23.5497
            25  O1c O    32.2989  -22.1497
            26  O1c O    32.2989  -24.9497
 BOND      27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 2
            17   17  18 1
            18    5   8 1
            19   15  17 1
            20   16  19 1
            21   19  20 1
            22   19  21 2
            23   19  22 1
            24   20  23 1
            25   23  24 1
            26   23  25 2
            27   23  26 1
ENTRY2      
 COMPOUND  C05381
 ATOM      33
            1   N5y N    38.6053  -11.0408 #+
            2   C8y C    39.2459   -9.8004
            3   C8y C    39.5894  -12.0310
            4   C1b C    37.3938  -10.3478
            5   S2x S    40.6203  -10.0274
            6   C1c C    38.6168   -8.5540
            7   C8y C    40.8300  -11.4019
            8   C1a C    39.4320  -13.4112
            9   C8y C    36.1882  -11.0468
            10  C1b C    37.2309   -8.4726
            11  O1a O    39.3856   -7.3893
            12  C1b C    42.0705  -12.0426
            13  C8y C    36.1882  -12.4502
            14  C8x C    34.9652  -10.3536
            15  C1b C    43.2411  -11.2855
            16  N5x N    34.9652  -13.1667
            17  N1a N    37.3938  -13.1491
            18  N5x N    33.7655  -11.0468
            19  O2b O    44.4816  -11.9261
            20  C8y C    33.7655  -12.4502
            21  P1b P    45.6523  -11.1690
            22  C1a C    32.5599  -13.1491
            23  O2c O    46.8926  -11.8096
            24  O1c O    46.0074  -12.6366
            25  P1b P    48.0634  -11.0524
            26  O1c O    49.2980  -11.6874
            27  O1c O    48.4186  -12.5201
            28  O1c O    45.6523   -9.7733
            29  O1c O    48.0634   -9.6568
            30  C1b C    36.6019   -7.2187
            31  C6a C    35.1969   -7.1360
            32  O6a O    34.4291   -8.3020
            33  O6a O    34.5736   -5.8930
 BOND      34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 2
            13    9  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 2
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   23  25 1
            25   25  26 1
            26   25  27 1
            27    5   7 1
            28   18  20 1
            29   21  28 2
            30   25  29 2
            31   10  30 1
            32   30  31 1
            33   31  32 2
            34   31  33 1

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