KEGG   COMPOUND: C11362
Entry
C11362                      Compound                               
Name
BQ 485;
Perhydroazepino-N-carbonyl-L-Leu-D-Trp-D-Trp
Formula
C35H44N6O5
Exact mass
628.3373
Mol weight
628.7611
Structure
Other DBs
CAS: 141594-26-5
PubChem: 13537
ChEBI: 2966
NIKKAJI: J638.814K
LinkDB
KCF data

ATOM        46
            1   C8y C    29.5321  -21.9898
            2   N1b N    23.4660  -19.8909
            3   C5a C    22.2464  -19.1931
            4   O5a O    21.0271  -19.8838
            5   N1y N    22.2395  -17.7904
            6   C1x C    20.9792  -17.1793
            7   C1x C    20.6579  -15.8106
            8   C1x C    23.5039  -17.1624
            9   C1x C    21.5148  -14.7116
            10  C1x C    23.8048  -15.7901
            11  C1x C    22.9157  -14.7064
            12  C1c C    24.6806  -19.1914
            13  C5a C    25.8973  -19.8877
            14  N1b N    27.1121  -19.1882
            15  O5a O    25.8993  -21.2903
            16  C1c C    28.3217  -19.8843
            17  C5a C    29.5365  -19.1850
            18  N1b N    30.7532  -19.8811
            19  C1b C    24.6788  -17.7888
            20  C1c C    25.8936  -17.0822
            21  C1a C    25.8917  -15.6796
            22  C1a C    27.1103  -17.7854
            23  O5a O    29.5346  -17.7822
            24  C1b C    28.3237  -21.2871
            25  C1c C    31.9680  -19.1818
            26  C6a C    33.1846  -19.8779
            27  O6a O    34.3994  -19.1784
            28  C1b C    31.9661  -17.7790
            29  C8y C    33.1809  -17.0726
            30  N4x N    31.7337  -22.4591
            31  C8x C    30.7946  -21.4211
            32  C8y C    31.0321  -23.6704
            33  C8y C    29.6739  -23.3763
            34  C8x C    28.7438  -24.4068
            35  C8x C    29.1648  -25.7237
            36  C8x C    30.5231  -26.0247
            37  C8x C    31.4601  -24.9945
            38  O6a O    33.1865  -21.2807
            39  C8x C    34.4632  -17.6499
            40  N4x N    35.3969  -16.6035
            41  C8y C    33.3222  -15.6850
            42  C8y C    34.6946  -15.3961
            43  C8x C    35.1270  -14.0620
            44  C8x C    34.1941  -13.0169
            45  C8x C    32.8216  -13.3129
            46  C8x C    32.3821  -14.6470
BOND        50
            1     2  12 1
            2    16  24 1 #Up
            3    24   1 1
            4     2   3 1
            5    18  25 1
            6    12  13 1
            7    25  26 1
            8     3   4 2
            9    26  27 1
            10   13  14 1
            11   25  28 1 #Down
            12    3   5 1
            13   28  29 1
            14   13  15 2
            15    5   6 1
            16    1  33 1
            17   32  30 1
            18   30  31 1
            19   31   1 2
            20   14  16 1
            21    6   7 1
            22   16  17 1
            23    5   8 1
            24   17  18 1
            25    7   9 1
            26   32  33 2
            27   33  34 1
            28   34  35 2
            29   35  36 1
            30   36  37 2
            31   37  32 1
            32   12  19 1 #Up
            33   26  38 2
            34   39  40 1
            35    8  10 1
            36   19  20 1
            37   29  39 2
            38   40  42 1
            39   41  29 1
            40    9  11 1
            41   20  21 1
            42   10  11 1
            43   20  22 1
            44   17  23 2
            45   41  42 2
            46   42  43 1
            47   43  44 2
            48   44  45 1
            49   45  46 2
            50   46  41 1

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