KEGG   DRUG: Tanespimycin
Entry
D06650                      Drug                                   
Name
Tanespimycin (USAN)
Formula
C31H43N3O8
Exact mass
585.305
Mol weight
585.6884
Structure
Simcomp
Efficacy
Antineoplastic, Hsp 90 inhibitor
Comment
Geldanamycin [CPD:C11222] derivative
Treatment of solid and hematological tumors
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
  Signaling molecules
   Chaperone and folding catalyst
    HSP90
     D06650  Tanespimycin (USAN)
Other DBs
CAS: 75747-14-7
PubChem: 47208301
ChEBI: 64153
LigandBox: D06650
NIKKAJI: J588.201J
KCF data

ATOM        42
            1   C1x C    32.7974  -37.4611
            2   C1y C    32.8326  -39.5378
            3   C1x C    34.3288  -40.2302
            4   N1x N    37.4939  -37.4714
            5   C5x C    38.6489  -36.7997
            6   C2y C    39.8053  -37.4826
            7   C2x C    42.1559  -39.5799
            8   C2x C    42.1354  -37.4960
            9   C2x C    40.9704  -36.8107
            10  C1y C    40.9901  -40.2440
            11  C2y C    39.8021  -42.2419
            12  C1y C    41.0513  -41.5820
            13  O1a O    36.3683  -39.8537
            14  C1y C    36.3612  -41.5322
            15  C1y C    37.5095  -42.2034
            16  C2x C    38.6719  -41.5390
            17  C1a C    39.8604  -43.5716
            18  O7a O    42.1357  -42.2505
            19  O2a O    39.5925  -40.2302
            20  C1a C    38.3884  -40.8730
            21  C1a C    39.8187  -38.7679
            22  C1a C    37.5016  -43.5364
            23  C1y C    35.0219  -41.5230
            24  O2a O    34.3437  -42.6816
            25  C1a C    35.0079  -43.8400
            26  C1a C    31.7370  -40.2019
            27  C2y C    34.0252  -36.7898
            28  C5x C    35.1797  -37.4661
            29  C2y C    36.3349  -36.8110
            30  C2x C    36.3529  -35.4701
            31  C5x C    35.2052  -34.7938
            32  C2y C    34.0325  -35.4514
            33  O5x O    35.1914  -33.4556
            34  O5x O    35.2403  -38.7962
            35  O5x O    38.6391  -35.4618
            36  N1b N    32.8604  -34.7765
            37  C1b C    31.7088  -35.4406
            38  C7a C    43.3862  -41.4947
            39  O6a O    44.5589  -42.3283
            40  N1a N    43.3785  -40.0395
            41  C2b C    30.4929  -34.7377
            42  C2a C    29.3087  -35.4209
BOND        43
            1    19  20 1
            2     6  21 1
            3     4   5 1
            4    15  22 1 #Down
            5     6   5 1
            6    14  23 1
            7    10  12 1
            8    23  24 1 #Up
            9    16  11 2
            10   24  25 1
            11    3  23 1
            12   11  12 1
            13    2  26 1 #Down
            14   27  28 1
            15    1  27 1
            16    2   3 1
            17    4  29 1
            18    1   2 1
            19   14  13 1 #Down
            20   14  15 1
            21   27  32 2
            22   28  29 1
            23   29  30 2
            24   30  31 1
            25   31  32 1
            26   15  16 1
            27   31  33 2
            28    6   9 2
            29   28  34 2
            30   11  17 1
            31    5  35 2
            32   10   7 1
            33   32  36 1
            34   12  18 1 #Up
            35   36  37 1
            36    7   8 2
            37   18  38 1
            38   10  19 1 #Up
            39   38  39 2
            40    8   9 1
            41   38  40 1
            42   37  41 1
            43   41  42 2

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