KEGG   RPAIR: RP00074Help
Entry
RP00074                     RPair                                  

Name
C00068_C05125
Compound
C00068  
Thiamin diphosphate
C05125  
2-(alpha-Hydroxyethyl)thiamine diphosphate
Type
main
RDM
1
1     C8x-C8y:*-C1c:N5y+S2x-N5y+S2x
RClass
Related pair
Reaction
Enzyme
1.2.4.1      2.2.1.6      4.1.1.1
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:P1b  21:P1b
            19   19:C1a  22:C1a
            20   20:O2c  23:O2c
            21   21:O1c  24:O1c
            22   22:O1c  25:O1c
            23   23:P1b  26:P1b
            24   24:O1c  27:O1c
            25   25:O1c  28:O1c
            26   26:O1c  29:O1c
            -       *     6:C1c #D1
ENTRY1      
 COMPOUND  C00068
 ATOM      26
            1   N5y N    -1.3586    0.2966 #+
            2   C8y C    -0.7759   -0.2897
            3   C1b C    -2.0724    0.7069
            4   C8x C    -0.9759    1.0345
            5   C8y C    -0.0379    0.0828
            6   C1a C    -0.9069   -1.1035
            7   C8y C    -2.7862    0.2931
            8   S2x S    -0.1621    0.9000
            9   C1b C     0.6966   -0.2931
            10  C8y C    -2.7862   -0.5345
            11  C8x C    -3.5103    0.7069
            12  C1b C     1.3897    0.1517
            13  N5x N    -3.5103   -0.9586
            14  N1a N    -2.0724   -0.9517
            15  N5x N    -4.2241    0.2931
            16  O2b O     2.1241   -0.2241
            17  C8y C    -4.2241   -0.5345
            18  P1b P     2.8172    0.2207
            19  C1a C    -4.9379   -0.9483
            20  O2c O     3.5483   -0.1552
            21  O1c O     3.0690   -0.5655
            22  O1c O     2.7759    1.0448
            23  P1b P     4.2448    0.2897
            24  O1c O     4.9759   -0.0862
            25  O1c O     4.4966   -0.4931
            26  O1c O     4.2034    1.1138
 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   16  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 1
            21   18  22 2
            22   20  23 1
            23   23  24 1
            24   23  25 1
            25   23  26 2
            26    5   8 1
            27   15  17 1
ENTRY2      
 COMPOUND  C05125
 ATOM      29
            1   N5y N    -1.2034    0.0897 #+
            2   C8y C    -0.8241    0.8241
            3   C8y C    -0.6207   -0.4966
            4   C1b C    -1.9207    0.5000
            5   S2x S    -0.0103    0.6897
            6   C1c C    -1.1966    1.5621
            7   C8y C     0.1138   -0.1241
            8   C1a C    -0.7552   -1.3138
            9   C8y C    -2.6345    0.0862
            10  C1a C    -2.0172    1.6103
            11  O1a O    -0.7414    2.2517
            12  C1b C     0.8483   -0.5034
            13  C8y C    -2.6345   -0.7448
            14  C8x C    -3.3586    0.4966
            15  C1b C     1.5414   -0.0552
            16  N5x N    -3.3586   -1.1690
            17  N1a N    -1.9207   -1.1586
            18  N5x N    -4.0690    0.0862
            19  O2b O     2.2759   -0.4345
            20  C8y C    -4.0690   -0.7448
            21  P1b P     2.9690    0.0138
            22  C1a C    -4.7828   -1.1586
            23  O2c O     3.7034   -0.3655
            24  O1c O     3.2207   -0.7724
            25  O1c O     2.9276    0.8379
            26  P1b P     4.3966    0.0828
            27  O1c O     5.1276   -0.2931
            28  O1c O     4.6483   -0.7034
            29  O1c O     4.3552    0.9069
 BOND      30
            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   21  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 1
            28   26  29 2
            29    5   7 1
            30   18  20 1

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