KEGG   COMPOUND: C19512Help
Entry
C19512                      Compound                               

Name
Prednimustine
Formula
C35H45Cl2NO6
Exact mass
645.2624
Mol weight
646.6409
Structure
Mol fileKCF fileDB search
Remark
Same as: D05602
Brite
Carcinogens [BR:br08008]
 Group 3: Not classifiable as to its carcinogenicity to humans
  Compounds
   C19512  Prednimustine
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01A ALKYLATING AGENTS
    L01AA Nitrogen mustard analogues
     L01AA08 Prednimustine
      D05602  Prednimustine (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 29069-24-7
PubChem: 124490184
ChEBI: 82524
ChEMBL: CHEMBL2103751
LinkDB All DBs
KCF data Show

ATOM        44
            1   C1y C    23.4500  -19.5300
            2   C1y C    22.2600  -20.1600
            3   C1z C    23.4500  -18.1300
            4   C1x C    25.9000  -19.5300
            5   C1y C    21.1400  -19.4600
            6   C1x C    22.2600  -21.5600
            7   C1z C    24.7100  -17.4300
            8   C1x C    22.3300  -17.4300
            9   C1a C    23.5200  -16.6600
            10  C1x C    25.9000  -18.1300
            11  C1z C    19.8800  -20.1600
            12  C1y C    21.1400  -18.1300
            13  C1x C    21.0700  -22.2600
            14  C5a C    24.7100  -15.9600
            15  O1a O    25.9700  -17.0800
            16  C2y C    19.8800  -21.5600
            17  C2x C    18.6900  -19.4600
            18  C1a C    19.8800  -18.8300
            19  O1a O    19.8800  -17.4300
            20  C1b C    25.8300  -15.2600
            21  O5a O    23.4500  -15.2600
            22  C2x C    18.6900  -22.2600
            23  C2x C    17.5700  -20.1600
            24  O7a O    27.0200  -15.9600
            25  C5x C    17.5700  -21.5600
            26  C7a C    28.2100  -15.2600
            27  O5x O    16.3100  -22.2600
            28  C1b C    29.4000  -15.9600
            29  O6a O    28.2100  -13.8600
            30  C1b C    30.5900  -15.2600
            31  C1b C    31.8500  -15.9600
            32  C8y C    33.0400  -15.2600
            33  C8x C    34.2300  -15.9600
            34  C8x C    35.4200  -15.2600
            35  C8y C    35.4200  -13.8600
            36  C8x C    34.2300  -13.1600
            37  C8x C    33.0400  -13.8600
            38  N1c N    36.6800  -13.1600
            39  C1b C    37.8700  -13.8600
            40  C1b C    36.6800  -11.7600
            41  C1b C    37.8700  -11.0600
            42  X   Cl   39.0600  -11.7600
            43  C1b C    39.0600  -13.1600
            44  X   Cl   40.2500  -13.8600
BOND        48
            1     3   7 1
            2     3   8 1
            3     3   9 1 #Up
            4     4  10 1
            5     5  11 1
            6     5  12 1
            7     6  13 1
            8     7  14 1 #Up
            9     7  15 1 #Down
            10   11  16 1
            11   11  17 1
            12   11  18 1 #Up
            13   12  19 1 #Up
            14   14  20 1
            15   14  21 2
            16   16  22 2
            17   17  23 2
            18   20  24 1
            19   22  25 1
            20   24  26 1
            21   25  27 2
            22   26  28 1
            23   26  29 2
            24    7  10 1
            25    8  12 1
            26   13  16 1
            27   23  25 1
            28    1   2 1
            29   28  30 1
            30    1   3 1
            31   30  31 1
            32    1   4 1
            33    2   5 1
            34    2   6 1
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   35  36 1
            40   36  37 2
            41   32  37 1
            42   35  38 1
            43   38  39 1
            44   38  40 1
            45   40  41 1
            46   41  42 1
            47   39  43 1
            48   43  44 1

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