KEGG   COMPOUND: C11309Help
Entry
C11309                      Compound                               

Name
Calcimycin;
Ionophore A23187
Formula
C29H37N3O6
Exact mass
523.2682
Mol weight
523.6206
Structure
Mol fileKCF fileDB search
Other DBs
CAS: 52665-69-7
PubChem: 13484
ChEBI: 3305
ChEMBL: CHEMBL1434752
NIKKAJI: J22.635A
KCF data Show

ATOM        38
            1   C1c C    33.5478  -20.5971
            2   C1a C    34.6819  -19.8267
            3   C1y C    30.8264  -17.4305
            4   C1z C    30.1443  -18.6524
            5   O2x O    30.8640  -19.8553
            6   C1y C    32.2596  -19.9031
            7   C1y C    32.9416  -18.6112
            8   C1x C    32.2281  -17.4117
            9   C1y C    27.3455  -18.6509
            10  C1x C    28.0460  -19.8623
            11  C1x C    29.4477  -19.8599
            12  O2x O    29.4426  -17.4383
            13  C1y C    28.0469  -17.4371
            14  C1b C    27.3976  -16.2178
            15  C1a C    25.9462  -18.6511
            16  C1a C    34.2560  -18.6202
            17  C1a C    30.1097  -16.2286
            18  C8x C    21.3709  -15.5086
            19  C8y C    21.3709  -16.9079
            20  C8y C    22.5856  -17.6076
            21  C8x C    22.5856  -14.8090
            22  C8y C    23.7933  -15.5086
            23  C8y C    23.7874  -16.9113
            24  N5x N    25.1197  -17.3505
            25  C8y C    25.9488  -16.2190
            26  O2x O    25.1292  -15.0807
            27  N1b N    20.1593  -17.6083
            28  C1a C    18.9472  -16.9091
            29  C6a C    22.5873  -19.0069
            30  O6a O    23.8001  -19.7051
            31  O6a O    21.3765  -19.7081
            32  C5a C    33.5207  -21.9957
            33  O5a O    32.4009  -22.7322
            34  C8y C    34.8233  -22.6579
            35  N4x N    35.0177  -24.0468
            36  C8x C    36.3948  -24.2958
            37  C8x C    37.0568  -23.0631
            38  C8x C    36.0892  -22.0523
BOND        42
            1     4   5 1
            2     5   6 1
            3    18  19 1
            4    19  20 2
            5    20  23 1
            6    22  21 1
            7    21  18 2
            8     9  10 1
            9    10  11 1
            10   11   4 1
            11    4  12 1
            12   12  13 1
            13   22  23 2
            14   23  24 1
            15   24  25 2
            16   25  26 1
            17   26  22 1
            18   13   9 1
            19   19  27 1
            20    6   7 1
            21   27  28 1
            22   13  14 1 #Down
            23   20  29 1
            24    7   8 1
            25   29  30 1
            26    9  15 1 #Down
            27   29  31 2
            28   25  14 1
            29    8   3 1
            30    1  32 1
            31    7  16 1 #Up
            32   32  33 2
            33   32  34 1
            34    3  17 1 #Down
            35    6   1 1 #Up
            36    1   2 1
            37    3   4 1
            38   34  35 1
            39   35  36 1
            40   36  37 2
            41   37  38 1
            42   38  34 2

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