KEGG   COMPOUND: C21279
Entry
C21279                      Compound                               

Name
BGC 945;
ONX 0801
Formula
C32H33N5O10
Exact mass
647.2227
Mol weight
647.6319
Structure
Pathway
map01523  Antifolate resistance
Other DBs
CAS: 501332-69-0
PubChem: 318172259
ChEMBL: CHEMBL1253498
PDB-CCD: 1JY[PDBj]
LinkDB
KCF data

ATOM        47
            1   C6a C    34.4827  -21.4647
            2   C1b C    33.2852  -20.7603
            3   O6a O    35.6802  -20.7603
            4   O6a O    34.4827  -22.8735
            5   C1b C    32.0877  -21.4647
            6   C1c C    30.8902  -20.7603
            7   N1b N    29.6927  -21.4647
            8   C5a C    28.4952  -20.7603
            9   C6a C    30.8902  -19.3515
            10  O6a O    29.6927  -18.6471
            11  O6a O    32.0877  -18.6471
            12  C1b C    27.2977  -21.4647
            13  O5a O    28.4952  -19.3515
            14  C1b C    26.1002  -20.7603
            15  C1c C    24.9027  -21.4647
            16  N1b N    23.7052  -20.7603
            17  C6a C    24.9027  -22.8735
            18  O6a O    26.1002  -23.5780
            19  O6a O    23.7052  -23.5780
            20  C5a C    22.5077  -21.4647
            21  C8y C    21.3102  -20.7603
            22  O5a O    22.5077  -22.8735
            23  C8x C    21.3102  -19.3515
            24  C8x C    20.0422  -18.6471
            25  C8y C    18.8447  -19.3515
            26  C8x C    18.8447  -20.7603
            27  C8x C    20.0422  -21.4647
            28  N1c N    17.6472  -18.6471
            29  C1y C    16.4205  -19.3446
            30  C1b C    17.6587  -17.2382
            31  C3b C    18.8757  -16.5487
            32  C3a C    20.0958  -15.8443
            33  C8y C    15.1107  -18.9134
            34  C8y C    14.2958  -20.0260
            35  C1x C    15.1021  -21.1447
            36  C1x C    16.4152  -20.7237
            37  C8x C    14.5427  -17.6243
            38  C8y C    13.1421  -17.4716
            39  C8y C    12.3273  -18.5841
            40  C8x C    12.8953  -19.8732
            41  C8y C    12.5741  -16.1823
            42  N5x N    11.1736  -16.0297
            43  C8y C    10.3587  -17.1421
            44  N4x N    10.9267  -18.4314
            45  O5x O    13.4098  -15.0416
            46  C1b C     8.9209  -16.9860
            47  O1a O     8.0774  -18.1390
BOND        50
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     6   9 1 #Up
            9     9  10 2
            10    9  11 1
            11    8  12 1
            12    8  13 2
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1 #Up
            17   17  18 1
            18   17  19 2
            19   16  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   21  27 1
            28   25  28 1
            29   29  28 1 #Up
            30   28  30 1
            31   30  31 1
            32   31  32 3
            33   29  33 1
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   29  36 1
            38   33  37 2
            39   37  38 1
            40   38  39 2
            41   39  40 1
            42   34  40 2
            43   38  41 1
            44   41  42 1
            45   42  43 2
            46   43  44 1
            47   39  44 1
            48   41  45 2
            49   43  46 1
            50   46  47 1

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