KEGG   COMPOUND: C08440
Entry
C08440                      Compound                               
Name
Phaseolotoxin;
N5-[Amino(sulfoamino)phosphinyl]-L-ornithyl-L-alanyl-N6-(aminoiminomethyl)-L-lysine
Formula
C15H34N9O8PS
Exact mass
531.1989
Mol weight
531.5247
Structure
Other DBs
CAS: 62249-77-8
PubChem: 10634
ChEBI: 8047
KNApSAcK: C00001520
NIKKAJI: J147.591F
KCF data

ATOM        34
            1   N1b N    17.3140  -18.9973
            2   C2c C    16.1223  -19.6983
            3   N1a N    14.9305  -18.9973
            4   N2a N    16.1223  -21.1003
            5   C1c C    23.4828  -19.6282
            6   N1b N    24.6745  -18.8571
            7   C1b C    22.2210  -18.9272
            8   C6a C    23.4828  -21.0302
            9   C5a C    25.8662  -19.5581
            10  O6a O    22.2210  -21.6611
            11  O6a O    24.6745  -21.6611
            12  C1c C    27.0580  -18.8571
            13  O5a O    25.8662  -20.9601
            14  N1b N    28.3198  -19.5581
            15  C1a C    27.0580  -17.4551
            16  C5a C    29.5115  -18.8571
            17  C1c C    30.7032  -19.5581
            18  O5a O    29.5115  -17.4551
            19  C1b C    31.9650  -18.8571
            20  N1a N    30.7032  -20.9601
            21  C1b C    33.1567  -19.5581
            22  C1b C    34.3484  -18.8571
            23  N1b N    35.5401  -19.5581
            24  P1a P    36.9422  -19.5581
            25  N1b N    38.3442  -19.5581
            26  O3b O    36.9422  -18.1561
            27  N1a N    36.9422  -20.9601
            28  S4a S    39.7462  -19.5581
            29  O1d O    41.1482  -19.5581
            30  O1d O    39.7462  -18.1561
            31  O1d O    39.7462  -20.9601
            32  C1b C    21.0293  -19.6282
            33  C1b C    19.7675  -18.9973
            34  C1b C    18.5758  -19.6983
BOND        33
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     5   6 1
            5     5   7 1
            6     5   8 1 #Down
            7     6   9 1
            8     8  10 1
            9     8  11 2
            10    9  12 1
            11    9  13 2
            12   12  14 1
            13   12  15 1 #Down
            14   14  16 1
            15   16  17 1
            16   16  18 2
            17   17  19 1
            18   17  20 1 #Down
            19   19  21 1
            20   21  22 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24   24  26 2
            25   24  27 1
            26   25  28 1
            27   28  29 1
            28   28  30 2
            29   28  31 2
            30    7  32 1
            31   32  33 1
            32   33  34 1
            33    1  34 1

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