KEGG   COMPOUND: C16875
Entry
C16875                      Compound                               

Name
Trabectedin;
Ecteinascidin 743
Formula
C39H43N3O11S
Exact mass
761.2618
Mol weight
761.8372
Structure
Remark
Same as: D06199
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01C PLANT ALKALOIDS AND OTHER NATURAL PRODUCTS
    L01CX Other plant alkaloids and natural products
     L01CX01 Trabectedin
      D06199  Trabectedin (JAN/USAN/INN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Alkylating Agents
   Trabectedin
    D06199  Trabectedin (JAN/USAN/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D06199  Trabectedin (JAN/USAN/INN)
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D06199
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D06199
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D06199
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D06199
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D06199
Other DBs
CAS: 114899-77-3
PubChem: 135626067
ChEBI: 84050
KNApSAcK: C00044733
LinkDB
KCF data

ATOM        54
            1   C1z C    33.1800  -15.4000
            2   C8y C    34.4400  -16.1000
            3   C8y C    35.5600  -15.3300
            4   C1x C    35.5600  -13.9300
            5   C1x C    34.3000  -13.3000
            6   N1x N    33.1800  -14.0000
            7   C1y C    22.1200  -18.7600
            8   C1y C    23.5200  -18.7600
            9   N1y N    24.5000  -19.7400
            10  C1y C    24.5000  -21.1400
            11  C1y C    23.5200  -22.1200
            12  C8y C    22.1200  -22.1200
            13  C8y C    21.1400  -21.1400
            14  C1x C    21.1400  -19.7400
            15  C8x C    19.7400  -21.4900
            16  C8y C    19.3900  -22.8900
            17  C8y C    20.3700  -23.8700
            18  C8y C    21.7000  -23.5200
            19  C1y C    25.6900  -21.8400
            20  C8y C    26.9500  -21.1400
            21  C8y C    26.9500  -19.7400
            22  C1y C    25.6900  -19.0400
            23  C8y C    28.1400  -21.8400
            24  C8y C    29.3300  -21.1400
            25  C8y C    29.3300  -19.7400
            26  C8y C    28.1400  -19.0400
            27  O2x O    30.3800  -18.8300
            28  C1x C    29.8200  -17.5700
            29  O2x O    28.4200  -17.7100
            30  O1a O    24.0100  -17.4300
            31  N1y N    23.5200  -20.0200
            32  C1a C    22.1200  -20.0200
            33  O1a O    22.6800  -24.5000
            34  O2a O    20.0200  -25.2000
            35  C1a C    18.0600  -23.2400
            36  C1a C    18.6900  -25.5500
            37  C1x C    25.6900  -17.6400
            38  S2x S    25.6900  -25.8300
            39  O7x O    26.8800  -16.9400
            40  C7x C    26.8800  -15.5400
            41  O6a O    25.6200  -14.9100
            42  C1a C    30.5200  -21.8400
            43  C1x C    33.2500  -25.8300
            44  O7a O    28.1400  -23.2400
            45  C7a C    29.3300  -23.9400
            46  C8x C    34.4400  -17.5000
            47  C8y C    35.7000  -18.1300
            48  C8y C    36.8200  -17.3600
            49  C8x C    36.8200  -15.9600
            50  O2a O    35.7000  -19.5300
            51  C1a C    37.0300  -20.1600
            52  O1a O    38.0100  -18.0600
            53  C1a C    30.5200  -23.2400
            54  O6a O    29.3300  -25.3400
BOND        62
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14   7 1
            15   13  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   12  18 2
            20   10  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24    9  22 1
            25   20  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   21  26 2
            30   25  27 1
            31   27  28 1
            32   28  29 1
            33   26  29 1
            34    8  30 1 #Down
            35    7  31 1 #Up
            36   11  31 1 #Up
            37   31  32 1
            38   18  33 1
            39   17  34 1
            40   16  35 1
            41   34  36 1
            42   22  37 1 #Up
            43   19  38 1 #Up
            44   37  39 1
            45   39  40 1
            46   40  41 2
            47   24  42 1
            48    1  40 1 #Down
            49    1  43 1 #Up
            50   38  43 1
            51   23  44 1
            52   44  45 1
            53    2  46 2
            54   46  47 1
            55   47  48 2
            56   48  49 1
            57    3  49 2
            58   47  50 1
            59   50  51 1
            60   48  52 1
            61   45  53 1
            62   45  54 2

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