KEGG   DRUG: Retaspimycin
Entry
D09375                      Drug                                   
Name
Retaspimycin (USAN/INN)
Formula
C31H45N3O8
Exact mass
587.3207
Mol weight
587.70
Structure
Simcomp
Remark
Chemical structure group: DG01880
Efficacy
Antineoplastic, Hsp 90 inhibitor
Comment
Geldanamycin [CPD:C11222] derivative
Treatment of patients with metastatic and/or unresectable gastrointestinal stromal tumors (GIST), Treatment of patients with relapsed and/or refractory stage IIIb (with pleural or pericardial effusions) or IV NSCLC
Target
HSP90 [HSA:3320 3326 7184] [KO:K04079 K09487]
  Pathway
hsa04151  PI3K-Akt signaling pathway
hsa04915  Estrogen signaling pathway
Brite
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Genetic information processing
   Chaperone and folding catalyst
    HSP90
     D09375  Retaspimycin (USAN/INN)
Other DBs
CAS: 857402-23-4
PubChem: 96026055
LigandBox: D09375
LinkDB
KCF data

ATOM        42
            1   C1x C    20.5100  -23.3100
            2   C1y C    20.5100  -25.4100
            3   C1x C    21.9800  -26.1100
            4   N1x N    25.1300  -23.3100
            5   C5x C    26.3200  -22.6100
            6   C2y C    27.4400  -23.3100
            7   C2x C    29.8200  -25.4100
            8   C2x C    29.8200  -23.3100
            9   C2x C    28.6300  -22.6100
            10  C1y C    28.6300  -26.1100
            11  C2y C    27.4400  -28.0700
            12  C1y C    28.6300  -27.4400
            13  C1y C    24.0100  -27.3700
            14  C1y C    25.1300  -28.0700
            15  C2x C    26.3200  -27.3700
            16  C1a C    27.4400  -29.4000
            17  O7a O    29.8200  -28.0700
            18  O2a O    27.2300  -26.1100
            19  C1a C    26.1800  -26.7400
            20  C1a C    27.4400  -24.6400
            21  C1y C    22.6800  -27.3700
            22  C1a C    19.3200  -26.0400
            23  C8y C    21.6300  -22.6100
            24  C8y C    22.8200  -23.3100
            25  C8y C    23.9400  -22.6100
            26  C8x C    23.9400  -21.2800
            27  C8y C    22.8200  -20.5800
            28  C8y C    21.6300  -21.2800
            29  O1a O    22.8200  -19.2500
            30  O1a O    22.8200  -24.6400
            31  O5x O    26.3200  -21.2800
            32  C7a C    31.0800  -27.3700
            33  O6a O    32.2000  -28.2100
            34  N1a N    31.0800  -25.9000
            35  O2a O    21.9800  -28.4900
            36  C1a C    22.6100  -29.6800
            37  O1a O    24.0100  -26.0400
            38  C1a C    25.1300  -29.4700
            39  N1b N    20.4147  -20.5849
            40  C1b C    19.2263  -21.2777
            41  C2b C    18.0299  -20.5935
            42  C2a C    16.8487  -21.2819
BOND        43
            1    15  11 2
            2     3  21 1
            3    11  12 1
            4     2  22 1 #Down
            5    23  24 2
            6     1  23 1
            7     2   3 1
            8     4  25 1
            9     1   2 1
            10   13  14 1
            11   23  28 1
            12   24  25 1
            13   25  26 2
            14   26  27 1
            15   27  28 2
            16   14  15 1
            17   27  29 1
            18    6   9 2
            19   24  30 1
            20   11  16 1
            21    5  31 2
            22   10   7 1
            23   12  17 1 #Up
            24    7   8 2
            25   17  32 1
            26   10  18 1 #Up
            27   32  33 2
            28    8   9 1
            29   32  34 1
            30   18  19 1
            31    6  20 1
            32   21  35 1 #Up
            33    4   5 1
            34   35  36 1
            35    6   5 1
            36   13  37 1 #Down
            37   13  21 1
            38   10  12 1
            39   14  38 1 #Down
            40   28  39 1
            41   39  40 1
            42   40  41 1
            43   41  42 2

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