KEGG   COMPOUND: C11587Help
Entry
C11587                      Compound                               

Name
BQ 123;
Cyclo[D-trp-D-asp-L-pro-D-val-L-leu]
Formula
C31H42N6O7
Exact mass
610.3115
Mol weight
610.7012
Structure
Mol fileKCF fileDB searchJmolKegDraw
Pathway
Bile secretion
Other DBs
CAS: 
136553-81-6
PubChem: 
NIKKAJI: 
KCF data Show

ATOM        44
            1   C8y C    30.9816  -22.3827
            2   C8x C    29.8670  -23.1264
            3   N4x N    30.2240  -24.4831
            4   C8y C    31.5624  -24.4711
            5   C8y C    32.0292  -23.2149
            6   C8x C    33.3456  -22.9917
            7   C8x C    34.1987  -24.0189
            8   C8x C    33.7317  -25.2753
            9   C8x C    32.4155  -25.4985
            10  C1y C    29.8228  -20.3771
            11  N1x N    27.5096  -20.3651
            12  C1y C    26.3492  -21.0310
            13  C1b C    26.3450  -22.3683
            14  C5x C    25.1998  -20.3529
            15  O5x O    25.1954  -19.2451
            16  C5x C    28.6660  -21.0366
            17  O5x O    28.7325  -22.3739
            18  C6a C    25.1836  -23.0312
            19  N1x N    29.8148  -19.0333
            20  C5x C    30.9689  -18.3577
            21  O5x O    32.1310  -19.0193
            22  C1y C    30.9474  -17.0204
            23  C1b C    30.9811  -21.0454
            24  N1x N    25.1612  -16.3653
            25  C1y C    26.3161  -15.6899
            26  C5x C    27.4711  -16.3585
            27  O5x O    27.4374  -17.6958
            28  N1x N    28.6260  -15.6831
            29  C1c C    26.3132  -14.3526
            30  C1a C    27.4699  -13.6815
            31  C5x C    23.8171  -16.3921
            32  O5x O    23.1408  -15.2440
            33  C1a C    25.1536  -13.6865
            34  C1b C    32.0997  -16.3418
            35  C1c C    33.2636  -17.0006
            36  C1a C    34.4159  -16.3222
            37  C1a C    33.2749  -18.3379
            38  O6a O    24.0288  -22.3567
            39  O6a O    25.1769  -24.3684
            40  N1y N    23.8062  -20.3777
            41  C1y C    23.0653  -19.2194
            42  C1x C    21.7345  -19.5661
            43  C1x C    21.6533  -20.9387
            44  C1x C    22.9335  -21.4404
BOND        47
            1     2   3 1
            2    20  22 1
            3     5   1 1
            4    10  23 1 #Down
            5     4   3 1
            6     4   5 2
            7    11  12 1
            8    12  13 1 #Down
            9    25  26 1
            10   26  27 2
            11   26  28 1
            12   24  25 1
            13   12  14 1
            14   25  29 1 #Down
            15   14  15 2
            16   29  30 1
            17   14  40 1
            18   24  31 1
            19    5   6 1
            20   31  32 2
            21   28  22 1
            22   41  31 1
            23   11  16 1
            24   29  33 1
            25    6   7 2
            26   22  34 1 #Up
            27   16  17 2
            28   34  35 1
            29   16  10 1
            30   35  36 1
            31    7   8 1
            32   35  37 1
            33   13  18 1
            34   18  38 1
            35    8   9 2
            36   18  39 2
            37   10  19 1
            38    9   4 1
            39   19  20 1
            40    1   2 2
            41   20  21 2
            42   40  41 1
            43   41  42 1 #Up
            44   42  43 1
            45   43  44 1
            46   44  40 1
            47   23   1 1

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