KEGG   DRUG: BrilacidinHelp
Entry
D10414                      Drug                                   

Name
Brilacidin (USAN)
Formula
C40H50F6N14O6
Exact mass
936.3942
Mol weight
936.9056
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG01427
Efficacy
Antibacterial
Comment
defensin-mimetic
Other DBs
CAS: 1224095-98-0
PubChem: 172232507
ChEMBL: CHEMBL2219413
LinkDB All DBs
KCF data Show

ATOM        66
            1   C8y C    12.2500  -15.6100
            2   C8x C    12.2500  -17.0100
            3   C8y C    13.4624  -17.7100
            4   C8x C    14.6749  -17.0100
            5   C8y C    14.6749  -15.6100
            6   C8y C    13.4624  -14.9100
            7   N1b N    11.0376  -14.9100
            8   C5a C     9.8251  -15.6100
            9   C1b C     9.8251  -17.0100
            10  C1b C    11.0376  -17.7100
            11  C1b C    11.0376  -19.1100
            12  C1b C    12.2500  -19.8100
            13  C1d C    13.4624  -19.1100
            14  N1b N    12.2500  -21.2100
            15  O5a O     8.5940  -14.8990
            16  C2c C    13.4624  -21.9100
            17  N1a N    14.6579  -21.2196
            18  N2a N    13.4625  -23.3098
            19  O2a O    13.4624  -13.5102
            20  C1y C    12.2332  -12.8004
            21  C1x C    12.0883  -11.4194
            22  C1x C    10.7301  -11.1304
            23  N1x N    10.0356  -12.3328
            24  C1x C    10.9645  -13.3649
            25  N1b N    15.9060  -14.8990
            26  C5a C    17.1112  -15.5947
            27  C8y C    18.2935  -14.9119
            28  O5a O    17.1116  -17.0096
            29  C8x C    19.4875  -15.6012
            30  C8y C    20.6999  -14.9012
            31  N5x N    20.6999  -13.5012
            32  C8x C    19.5059  -12.8118
            33  N5x N    18.2935  -13.5119
            34  C5a C    21.9312  -15.6121
            35  N1b N    23.1285  -14.9207
            36  O5a O    21.9312  -17.0098
            37  C8y C    24.3149  -15.6056
            38  C8x C    24.3150  -17.0098
            39  C8y C    25.5275  -17.7097
            40  C8x C    26.7399  -17.0096
            41  C8y C    26.7398  -15.6055
            42  C8y C    25.5273  -14.9056
            43  C1b C    27.9524  -17.7095
            44  C1b C    29.1648  -17.0095
            45  C5a C    29.1647  -15.6053
            46  N1b N    27.9522  -14.9054
            47  C1d C    25.5276  -19.1097
            48  C1b C    26.7401  -19.8096
            49  C1b C    27.9525  -19.1095
            50  O5a O    30.3938  -14.8953
            51  O2a O    25.5273  -13.5102
            52  C1y C    26.7568  -12.8003
            53  C1x C    28.0253  -13.3651
            54  N1x N    28.9544  -12.3332
            55  C1x C    28.2602  -11.1306
            56  C1x C    26.9019  -11.4193
            57  N1b N    26.7402  -21.2100
            58  C2c C    25.5277  -21.9102
            59  N1a N    24.3320  -21.2198
            60  N2a N    25.5277  -23.3098
            61  X   F    13.4679  -20.5704
            62  X   F    14.6580  -19.1197
            63  X   F    12.2333  -19.1002
            64  X   F    25.5220  -20.2203
            65  X   F    24.4721  -19.1195
            66  X   F    26.5465  -19.0999
BOND        70
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   13   3 1
            14   12  14 1
            15    8  15 2
            16   14  16 1
            17   16  17 1
            18   16  18 2
            19    6  19 1
            20   20  19 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   20  24 1
            26    5  25 1
            27   25  26 1
            28   26  27 1
            29   26  28 2
            30   27  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   27  33 1
            36   30  34 1
            37   34  35 1
            38   34  36 2
            39   35  37 1
            40   37  38 2
            41   38  39 1
            42   39  40 2
            43   40  41 1
            44   41  42 2
            45   37  42 1
            46   43  44 1
            47   44  45 1
            48   45  46 1
            49   41  46 1
            50   39  47 1
            51   48  49 1
            52   43  49 1
            53   45  50 2
            54   42  51 1
            55   52  51 1 #Down
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   55  56 1
            60   52  56 1
            61   48  57 1
            62   57  58 1
            63   58  59 1
            64   58  60 2
            65   13  61 1
            66   13  62 1
            67   13  63 1
            68   47  64 1
            69   47  65 1
            70   47  66 1

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