KEGG   COMPOUND: C11213
Entry
C11213                      Compound                               

Name
SDZ PSC 833;
Valspodar;
3'-Keto-bmt(1)-val(2)-cyclosporin A
Formula
C63H111N11O12
Exact mass
1213.8414
Mol weight
1214.6219
Structure
Remark
Same as: D06277
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   ATPase
    ABCB1 (CD243)
     D06277  Valspodar (USAN/INN)
Other DBs
CAS: 121584-18-7
PubChem: 13393
ChEBI: 8985
ChEMBL: CHEMBL1086218
NIKKAJI: J489.948B
KCF data

ATOM        86
            1   C1c C    33.2148  -23.2019
            2   N1b N    30.9880  -23.1894
            3   C1c C    29.8740  -23.8358
            4   C1c C    29.8698  -26.5205
            5   C1a C    30.9790  -27.1727
            6   C5a C    28.7647  -23.1836
            7   O5a O    28.7601  -22.1109
            8   N1c N    27.6509  -23.8231
            9   C1c C    26.5414  -23.1711
            10  C5a C    25.4276  -23.8104
            11  O5a O    25.4232  -25.0949
            12  N1b N    24.3181  -23.1582
            13  C1c C    23.2043  -23.7977
            14  C5a C    22.0949  -23.1455
            15  O5a O    22.1417  -21.8612
            16  N1b N    20.9810  -23.7850
            17  C5a C    32.0977  -23.8417
            18  O5a O    32.1639  -25.1264
            19  C1a C    23.1958  -25.0822
            20  C1b C    26.5188  -26.4882
            21  C1a C    27.6424  -25.1078
            22  C1a C    28.7477  -27.1567
            23  C1c C    25.4029  -27.1285
            24  C1a C    24.2894  -26.4704
            25  C1a C    25.3929  -28.4130
            26  C5a C    18.8509  -22.8149
            27  N1c N    33.2064  -21.9105
            28  C5a C    34.3137  -21.2610
            29  O5a O    35.4363  -21.8961
            30  C1a C    32.0907  -21.2754
            31  C1b C    34.3259  -18.1907
            32  C1c C    19.9124  -17.9582
            33  N1c N    22.1393  -17.9509
            34  C1c C    23.2473  -17.3014
            35  C1c C    23.2402  -15.3169
            36  C1a C    22.1252  -14.6745
            37  C5a C    24.3626  -17.9438
            38  O5a O    24.3696  -19.0096
            39  N1c N    25.4706  -17.2943
            40  C1c C    26.5788  -17.9366
            41  C5a C    27.6939  -17.2873
            42  O5a O    27.6868  -16.0028
            43  N1b N    28.8021  -17.9297
            44  C1c C    29.9172  -17.2802
            45  C5a C    31.0254  -17.9226
            46  O5a O    30.9971  -19.2142
            47  N1c N    32.1405  -17.2731
            48  C5a C    21.0169  -17.3153
            49  O5a O    21.0089  -16.0308
            50  C1c C    29.9142  -15.4357
            51  N1c N    18.7919  -17.3194
            52  C5a C    17.6825  -17.9649
            53  C1a C    32.1327  -15.9886
            54  C1a C    31.0240  -14.7908
            55  C5a C    26.5788  -13.5259
            56  O5a O    25.4567  -12.8897
            57  C1c C    27.6878  -12.8794
            58  C1a C    28.8087  -13.5173
            59  C1b C    27.7527  -11.5877
            60  C2b C    26.6388  -10.9498
            61  C2b C    26.7037   -9.6651
            62  C1a C    25.5828   -9.0271
            63  C1a C    25.4676  -16.0098
            64  C1a C    28.8013  -14.7961
            65  C1a C    24.3565  -14.6708
            66  C1a C    22.1400  -19.2354
            67  C1b C    19.8948  -14.7782
            68  C1c C    18.7780  -14.1381
            69  C1a C    18.7675  -12.8535
            70  C1a C    17.6649  -14.7896
            71  C1a C    18.7880  -16.0277
            72  O5a O    16.5620  -17.3261
            73  C1c C    17.6864  -19.2496
            74  C1b C    16.5699  -19.8953
            75  C1c C    15.4565  -19.2564
            76  C1a C    15.4525  -17.9719
            77  C1a C    14.3399  -19.9021
            78  C1b C    34.3264  -23.8438
            79  C1c C    34.3269  -25.5554
            80  C1a C    35.4456  -26.1974
            81  C1a C    33.2157  -26.1981
            82  O5a O    17.6775  -23.3120
            83  N1c N    18.7999  -19.8955
            84  C1c C    19.6949  -23.7960
            85  C1a C    19.0907  -24.9289
            86  C1a C    19.9196  -19.2481
BOND        86
            1    40  41 1
            2    41  42 2
            3    41  43 1
            4    43  44 1
            5    23  24 1
            6    33  48 1
            7     6   7 2
            8    48  49 2
            9    47  31 1
            10   23  25 1
            11   44  50 1 #Up
            12   48  32 1
            13    6   8 1
            14   32  51 1
            15    8   9 1
            16   51  52 1
            17    1  27 1
            18   47  53 1
            19    9  10 1
            20   50  54 1
            21   27  28 1
            22   40  55 1 #Down
            23   10  11 2
            24   55  56 2
            25   28  29 2
            26   55  57 1
            27   10  12 1
            28   57  58 1 #Up
            29   27  30 1
            30   57  59 1
            31   12  13 1
            32   59  60 1
            33   60  61 2
            34    2  17 1
            35   61  62 1
            36   13  14 1
            37   39  63 1
            38   17  18 2
            39   50  64 1
            40   14  15 2
            41   35  65 1
            42   13  19 1 #Up
            43   33  66 1
            44   17   1 1
            45   32  67 1 #Down
            46   14  16 1
            47   67  68 1
            48    9  20 1 #Down
            49   68  69 1
            50    2   3 1
            51   68  70 1
            52    8  21 1
            53   51  71 1
            54    3   4 1 #Up
            55   52  72 2
            56    4  22 1
            57   52  73 1
            58    4   5 1
            59   73  74 1 #Up
            60   20  23 1
            61   74  75 1
            62    3   6 1
            63   75  76 1
            64   44  45 1
            65   75  77 1
            66   28  31 1
            67   45  46 2
            68    1  78 1 #Up
            69   45  47 1
            70   78  79 1
            71   33  34 1
            72   79  80 1
            73   34  35 1 #Up
            74   79  81 1
            75   35  36 1
            76   26  82 2
            77   34  37 1
            78   73  83 1
            79   83  26 1
            80   37  38 2
            81   16  84 1
            82   84  26 1
            83   37  39 1
            84   84  85 1 #Down
            85   39  40 1
            86   83  86 1

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