KEGG   DRUG: Motexafin gadoliniumHelp
Entry
D05080                      Drug                                   

Name
Motexafin gadolinium (USAN);
Xcytrin (TN)
Formula
C48H66N5O10. (C2H3O2)2. Gd. xH2O
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG02896
Efficacy
Antineoplastic
Other DBs
CAS: 156436-89-4
PubChem: 47206807
LinkDB All DBs
KCF data Show

ATOM        73
            1   C8y C    18.5662  -21.1520
            2   C2x C    18.5662  -22.5363
            3   C2y C    19.7649  -23.2284
            4   N2x N    20.9639  -22.5363
            5   C2y C    22.1627  -23.2284
            6   C2x C    23.3616  -22.5363
            7   N2x N    23.3616  -21.1520
            8   C2y C    20.1232  -24.5656
            9   C2y C    21.8045  -24.5656
            10  C8y C    24.5408  -20.4598
            11  C8x C    25.7398  -21.1520
            12  C8y C    26.9386  -20.4598
            13  O2a O    28.1375  -21.1520
            14  C8y C    26.9386  -19.0755
            15  C8x C    25.7398  -18.3833
            16  C8y C    24.5408  -19.0755
            17  C2x C    23.3421  -16.9989
            18  N2x N    23.3421  -18.3833
            19  C2y C    22.1432  -16.3068
            20  N2x N    20.9443  -16.9989
            21  C2y C    19.7454  -16.3068
            22  C2x C    18.5467  -16.9989
            23  C8y C    18.5467  -18.3833
            24  C2y C    20.1037  -14.9696
            25  C2y C    21.7849  -14.9696
            26  C8y C    17.3672  -19.0755
            27  C8y C    17.3673  -20.4598
            28  N4x N    19.5255  -19.7082 #-
            29  O2a O    28.1395  -18.3821
            30  C1b C    29.3168  -19.0755
            31  C1b C    30.5157  -18.3833
            32  O2a O    31.7145  -19.0755
            33  C1b C    32.9134  -18.3833
            34  C1b C    34.1123  -19.0755
            35  O2a O    35.3111  -18.3833
            36  C1b C    36.5099  -19.0755
            37  C1b C    37.7089  -18.3833
            38  O2a O    38.9077  -19.0755
            39  C1a C    40.1066  -18.3833
            40  C1b C    29.3168  -20.4598
            41  C1b C    30.5157  -21.1520
            42  O2a O    31.7145  -20.4598
            43  C1b C    32.9134  -21.1520
            44  C1b C    34.1123  -20.4598
            45  O2a O    35.3111  -21.1520
            46  C1b C    36.5099  -20.4598
            47  C1b C    37.7089  -21.1520
            48  O2a O    38.9077  -20.4598
            49  C1a C    40.1066  -21.1520
            50  C1b C    16.1906  -18.3833
            51  C1a C    14.9917  -19.0755
            52  C1b C    16.1906  -21.1520
            53  C1a C    14.9917  -20.4598
            54  C1b C    19.0323  -14.0975
            55  C1b C    17.7293  -14.5654
            56  C1b C    16.6727  -13.6712
            57  O1a O    15.3699  -14.1392
            58  C1a C    22.6292  -13.8691
            59  C1b C    19.1223  -25.5345
            60  C1b C    17.7807  -25.1927
            61  C1b C    16.8141  -26.1835
            62  O1a O    15.4725  -25.8418
            63  C1a C    22.6678  -25.6912
            64  Z   Gd   21.0579  -19.8368 #3+
            65  O6a O    16.9050  -16.5837 #-
            66  C6a C    15.5206  -16.5837
            67  C1a C    14.8284  -15.3848
            68  O6a O    14.8284  -17.7825
            69  C6a C    15.7283  -23.2284
            70  O6a O    17.1126  -23.2284 #-
            71  C1a C    15.0361  -22.0296
            72  O6a O    15.0361  -24.4273
            73  O0  O    30.8700  -24.4300
BOND        73
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     3   8 1
            8     5   9 1
            9     8   9 2
            10    7  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   12  14 2
            15   14  15 1
            16   15  16 2
            17   10  16 1
            18   17  18 2
            19   16  18 1
            20   17  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   21  24 1
            26   19  25 1
            27   24  25 2
            28   23  26 2
            29   26  27 1
            30    1  27 2
            31   23  28 1
            32    1  28 1
            33   14  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   33  34 1
            39   34  35 1
            40   35  36 1
            41   36  37 1
            42   37  38 1
            43   38  39 1
            44   13  40 1
            45   40  41 1
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   44  45 1
            50   45  46 1
            51   46  47 1
            52   47  48 1
            53   48  49 1
            54   26  50 1
            55   50  51 1
            56   27  52 1
            57   52  53 1
            58   24  54 1
            59   54  55 1
            60   55  56 1
            61   56  57 1
            62   25  58 1
            63    8  59 1
            64   59  60 1
            65   60  61 1
            66   61  62 1
            67    9  63 1
            68   65  66 1
            69   66  67 1
            70   66  68 2
            71   69  70 1
            72   69  71 1
            73   69  72 2
BRACKET     1    28.9800  -25.0600   28.9800  -23.8000
            1    31.5700  -23.8000   31.5700  -25.0600
            1  x
 ORIGINAL  1   73
 REPEAT    1

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