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Showing metabocard for Temsirolimus (HMDB0015632)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (5)transporters (1) Show 6 proteinsXML
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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2022-03-07 02:52:03 UTC
HMDB IDHMDB0015632
Secondary Accession Numbers
  • HMDB15632
Metabolite Identification
Common NameTemsirolimus
DescriptionTemsirolimus, also known as CCI 779 or torisel, belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. Median overall survival improved significantly in the temsirolimus group (10.9 months) compared with interferon-α group (7.3 months) and the combination group (8.4 months). Temsirolimus is a drug which is used for the treatment of renal cell carcinoma (rcc). also investigated for use/treatment in breast cancer, lymphoma (unspecified), rheumatoid arthritis, and multiple myeloma. Temsirolimus is an extremely weak basic (essentially neutral) compound (based on its pKa). The risk of interstitial lung disease is increased with temsirolimus doses greater than 25 mg, symptoms of which may include dry cough, fever, eosinophilia, chest pain, and dyspnea on exertion. When the kinase activity of mTOR is activated, its downstream effectors, the synthesis of cell cycle proteins such as cyclin D and hypoxia-inducible factor-1a (HIF-1a) are increased. Weekly treatment may continue until disease progression or until patients experience intolerable side effects. Toxicity usually occurred early (within days to weeks) or late (months to years) after treatment. mTOR is particularly important in the biology of renal cancer (RCC) owing to its function in regulating HIF-1a levels. Though temsirolimus shows activity on its own, it is also known to be converted to sirolimus (rapamycin) in vivo; therefore, its activity may be more attributed to its metabolite rather than the prodrug itself (despite claims to the contrary by the manufacturer). Temsirolimus (codenamed CCI-779) is an intravenous drug for the treatment of renal cell carcinoma (RCC), developed by Wyeth Pharmaceuticals and approved by the U.S. Food and Drug Administration (FDA) in late May 2007, and was also approved by the European Medicines Agency (EMEA) on November 2007.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015632 (Temsirolimus)

 
  Mrv0541 02231218162D          
 
 75 78  0  0  1  0            999 V2000
   14.8928  -15.2264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5940  -14.8140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0015632 (Temsirolimus)

HMDB0015632
     RDKit          3D
Temsirolimus
160163  0  0  0  0  0  0  0  0999 V2000
   -9.1264    2.5539    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3152    2.4396   -0.9937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5568    3.6989   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0693    5.5058   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0015632 (Temsirolimus)

 
  Mrv0541 02231218162D          
 
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   22.7859  -14.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2076  -13.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4557  -12.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1897  -12.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8928  -13.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1525  -12.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3994  -15.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0015632

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC

> <INCHI_IDENTIFIER>
InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1

> <INCHI_KEY>
CBPNZQVSJQDFBE-FUXHJELOSA-N

> <FORMULA>
C56H87NO16

> <MOLECULAR_WEIGHT>
1030.2871

> <EXACT_MASS>
1029.602485741

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
112.71414689360529

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
7.129959347000002

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.402186538933488

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963740579032375

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8802756644755236

> <JCHEM_POLAR_SURFACE_AREA>
241.95999999999995

> <JCHEM_REFRACTIVITY>
277.06649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
temsirolimus

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015632 (Temsirolimus)

HMDB0015632
     RDKit          3D
Temsirolimus
160163  0  0  0  0  0  0  0  0999 V2000
   -9.1264    2.5539    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7406    2.6629    0.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3152    2.4396   -0.9937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5568    3.6989   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7506    4.2228   -0.2508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0693    5.5058   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4047    6.0167    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138    5.0300    0.9195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0929    5.0596    2.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    3.6675    0.4207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1116    2.7742    1.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031    3.3114    0.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348    3.2860   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406    2.2187   -1.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233    3.9599   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009    4.3334   -2.6391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    4.2857   -0.8833 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937    5.6362   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375    5.8671    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698    5.2587    1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896    3.7523    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    3.4011   -0.1458 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2196    1.9629   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    1.8695   -1.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376    1.0266    0.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -0.1498    0.7363 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4952   -0.2617    0.8566 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0181    0.6607    1.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990   -0.3413   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850   -0.4500   -0.3771 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4276    0.6953    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4089    1.2991   -0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4172    0.3103   -1.2783 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5792    0.2950   -0.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8187    0.6477   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8526    0.9723   -2.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0593    0.6628   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3988   -0.6882    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2245    1.0442   -1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3952    0.1581   -2.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0279    1.6982    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2573    1.6070    1.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7804   -1.0354   -1.4401 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3601   -1.8087   -2.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7554   -3.0385   -1.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970   -0.7800   -1.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077   -1.3538   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832   -2.6295    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   -3.3111    0.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -3.1876    1.7018 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4158   -3.1010    3.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -4.5799    1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -5.2385    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312   -6.6526    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -4.7043   -0.8711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5040   -4.7338   -1.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269   -5.5256   -1.3770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2300   -6.6138   -2.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -6.4784   -3.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -5.9245   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -7.1100   -0.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3485   -4.9473    0.4805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2120   -5.7492    1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1776   -4.0321   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825   -2.6872    0.3265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3505   -2.3788    1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8022   -2.7411    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7283   -1.8175    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6502   -0.4294    1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6264    0.3849    1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8830    0.7511    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3880    1.2581   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0537    0.6617   -2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6781    3.2590   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4542    2.6220    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4079    1.5122    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1758    2.2343   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9435    3.5204   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3415    4.4515   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4905    4.5087    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8508    6.2197   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099    5.3123   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386    5.9222    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411    7.0588    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    5.4091    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    4.1468    2.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441    5.9911    2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870    5.1383    2.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025    2.6455    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260    5.6091   -1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    6.4169   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671    5.5117   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    6.9676    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    5.4820    2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913    5.6933    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    3.4690    1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    3.2796    1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    3.6060   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497   -0.3731    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229   -1.3006    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909    1.7164    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    0.4903    2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9948    0.3694    2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004    0.6178   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -1.2125   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828   -1.4028    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9763    0.4078    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    1.5258    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8760    2.1588   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8028    1.7511   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7385    0.6321   -2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4936   -0.6485    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7904   -0.9485    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3387   -1.4542   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1472    2.0960   -1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1532    1.0096   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2922    0.5754   -3.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512    2.7178    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1742    1.5228    1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2805    0.9128    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -1.6117   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8293   -3.5304   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1917   -3.6421   -2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4630   -2.8986   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    0.0271   -2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980   -1.7402   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -1.3644   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5037   -3.1243    2.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050   -3.9876    3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117   -2.1560    3.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6707   -6.6288   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0201   -5.5751   -1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960   -4.8383   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -5.5687   -3.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7959   -6.4013   -3.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434   -7.4101   -4.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5920   -4.4539    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2080   -5.9549    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608   -5.2118    2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7112   -6.7205    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412   -3.8982   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1884   -4.5306   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4507   -1.9607   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631   -2.9331    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2985   -1.2942    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044   -2.5003    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9280   -3.7085    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7440   -2.0925    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5520    0.0558    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2559    0.8646    2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860    0.5834    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7944   -0.1249   -2.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289    0.2549   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274    1.4280   -3.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 73160  1  0
M  END
Download

PDB for HMDB0015632 (Temsirolimus)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      27.800 -28.423   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      29.109 -27.653   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.800 -29.963   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.414 -27.653   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.418 -28.423   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.109 -26.113   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.414 -30.733   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      29.109 -30.733   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      26.414 -26.113   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      31.727 -27.653   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      30.418 -29.655   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      27.800 -25.266   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.414 -32.273   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      25.105 -29.886   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      33.113 -28.423   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      27.723 -33.043   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      25.028 -33.043   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      26.106 -33.813   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      34.422 -27.653   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.113 -29.963   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.723 -34.583   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.028 -34.506   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.719 -32.196   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.808 -28.423   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.422 -26.113   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      34.422 -30.733   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.032 -35.353   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.414 -35.353   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.117 -27.653   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.422 -32.273   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      35.808 -29.886   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      29.032 -36.893   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.426 -28.423   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.117 -26.113   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.808 -33.043   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      33.113 -33.043   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.341 -37.663   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      27.723 -37.663   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      39.735 -27.653   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      38.426 -25.343   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      35.808 -34.506   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.341 -39.203   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.727 -36.893   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      27.723 -39.203   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      39.735 -26.113   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      41.121 -28.423   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      37.117 -35.276   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.422 -35.276   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      31.650 -39.973   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      41.121 -25.266   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      37.117 -36.816   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      38.426 -34.506   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      31.650 -41.513   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      38.426 -37.586   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      35.731 -37.586   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      33.036 -42.283   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      38.426 -39.126   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      39.735 -36.816   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      35.731 -39.126   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      34.345 -41.513   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      37.117 -39.896   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      39.735 -39.896   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      35.885 -41.513   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      36.270 -42.976   0.000  0.00  0.00           C+0
HETATM   65  H   UNK     0      27.723 -36.123   0.000  0.00  0.00           H+0
HETATM   66  C   UNK     0      42.495 -26.014   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      43.823 -25.202   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      41.121 -29.964   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      42.534 -27.584   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      45.188 -25.945   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      43.784 -23.655   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      45.154 -24.080   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      46.467 -25.163   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      45.085 -22.860   0.000  0.00  0.00           O+0
HETATM   75  H   UNK     0      34.346 -29.449   0.000  0.00  0.00           H+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2   12                                                       
CONECT    7    3   13   14                                                  
CONECT    8    3                                                            
CONECT    9    4   12                                                       
CONECT   10    5   15                                                       
CONECT   11    5                                                            
CONECT   12    6    9                                                       
CONECT   13    7   16   17   18                                             
CONECT   14    7                                                            
CONECT   15   10   19   20   75                                             
CONECT   16   13   21                                                       
CONECT   17   13   22   23                                                  
CONECT   18   13                                                            
CONECT   19   15   24   25                                                  
CONECT   20   15   26                                                       
CONECT   21   16   27   28   65                                             
CONECT   22   17   28                                                       
CONECT   23   17                                                            
CONECT   24   19   29                                                       
CONECT   25   19                                                            
CONECT   26   20   30   31                                                  
CONECT   27   21   32                                                       
CONECT   28   21   22                                                       
CONECT   29   24   33   34                                                  
CONECT   30   26   35   36                                                  
CONECT   31   26                                                            
CONECT   32   27   37   38                                                  
CONECT   33   29   39                                                       
CONECT   34   29   40                                                       
CONECT   35   30   41                                                       
CONECT   36   30                                                            
CONECT   37   32   42   43                                                  
CONECT   38   32   44                                                       
CONECT   39   33   45   46                                                  
CONECT   40   34   45                                                       
CONECT   41   35   47   48                                                  
CONECT   42   37   49                                                       
CONECT   43   37                                                            
CONECT   44   38                                                            
CONECT   45   39   50   40                                                  
CONECT   46   39   68                                                       
CONECT   47   41   51   52                                                  
CONECT   48   41                                                            
CONECT   49   42   53                                                       
CONECT   50   45   66                                                       
CONECT   51   47   54   55                                                  
CONECT   52   47                                                            
CONECT   53   49   56                                                       
CONECT   54   51   57   58                                                  
CONECT   55   51   59                                                       
CONECT   56   53   60                                                       
CONECT   57   54   61   62                                                  
CONECT   58   54                                                            
CONECT   59   55                                                            
CONECT   60   56   63                                                       
CONECT   61   57   63                                                       
CONECT   62   57                                                            
CONECT   63   60   64   61                                                  
CONECT   64   63                                                            
CONECT   65   21                                                            
CONECT   66   50   67   69                                                  
CONECT   67   66   70   71   72                                             
CONECT   68   46                                                            
CONECT   69   66                                                            
CONECT   70   67   73                                                       
CONECT   71   67   74                                                       
CONECT   72   67                                                            
CONECT   73   70                                                            
CONECT   74   71                                                            
CONECT   75   15                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END
Download

3D PDB for HMDB0015632 (Temsirolimus)

COMPND    HMDB0015632
HETATM    1  C1  UNL     1      -9.126   2.554   0.426  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.741   2.663   0.313  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.315   2.440  -0.994  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.557   3.699  -1.416  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.751   4.223  -0.251  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.069   5.506  -0.668  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.405   6.017   0.596  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.314   5.030   0.920  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.093   5.060   2.430  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.585   3.667   0.421  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.112   2.774   1.420  1.00  0.00           O  
HETATM   12  O3  UNL     1      -4.903   3.311   0.298  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.835   3.286  -0.810  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.241   2.219  -1.405  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.723   3.960  -1.407  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.901   4.333  -2.639  1.00  0.00           O  
HETATM   17  N1  UNL     1      -0.468   4.286  -0.883  1.00  0.00           N  
HETATM   18  C12 UNL     1       0.094   5.636  -1.056  1.00  0.00           C  
HETATM   19  C13 UNL     1       1.037   5.867   0.084  1.00  0.00           C  
HETATM   20  C14 UNL     1       0.570   5.259   1.395  1.00  0.00           C  
HETATM   21  C15 UNL     1       0.390   3.752   1.287  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.428   3.401  -0.146  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.220   1.963  -0.480  1.00  0.00           C  
HETATM   24  O6  UNL     1      -0.180   1.869  -1.707  1.00  0.00           O  
HETATM   25  O7  UNL     1       0.438   1.027   0.410  1.00  0.00           O  
HETATM   26  C18 UNL     1       0.986  -0.150   0.736  1.00  0.00           C  
HETATM   27  C19 UNL     1       2.495  -0.262   0.857  1.00  0.00           C  
HETATM   28  C20 UNL     1       3.018   0.661   1.916  1.00  0.00           C  
HETATM   29  C21 UNL     1       3.199  -0.341  -0.423  1.00  0.00           C  
HETATM   30  C22 UNL     1       4.685  -0.450  -0.377  1.00  0.00           C  
HETATM   31  C23 UNL     1       5.428   0.695   0.216  1.00  0.00           C  
HETATM   32  C24 UNL     1       6.409   1.299  -0.806  1.00  0.00           C  
HETATM   33  C25 UNL     1       7.417   0.310  -1.278  1.00  0.00           C  
HETATM   34  O8  UNL     1       8.579   0.295  -0.455  1.00  0.00           O  
HETATM   35  C26 UNL     1       9.819   0.648  -0.967  1.00  0.00           C  
HETATM   36  O9  UNL     1       9.853   0.972  -2.178  1.00  0.00           O  
HETATM   37  C27 UNL     1      11.059   0.663  -0.186  1.00  0.00           C  
HETATM   38  C28 UNL     1      11.399  -0.688   0.401  1.00  0.00           C  
HETATM   39  C29 UNL     1      12.224   1.044  -1.084  1.00  0.00           C  
HETATM   40  O10 UNL     1      12.395   0.158  -2.136  1.00  0.00           O  
HETATM   41  C30 UNL     1      11.028   1.698   0.924  1.00  0.00           C  
HETATM   42  O11 UNL     1      12.257   1.607   1.578  1.00  0.00           O  
HETATM   43  C31 UNL     1       6.780  -1.035  -1.440  1.00  0.00           C  
HETATM   44  O12 UNL     1       7.360  -1.809  -2.453  1.00  0.00           O  
HETATM   45  C32 UNL     1       7.755  -3.038  -1.921  1.00  0.00           C  
HETATM   46  C33 UNL     1       5.297  -0.780  -1.741  1.00  0.00           C  
HETATM   47  C34 UNL     1       0.408  -1.354  -0.009  1.00  0.00           C  
HETATM   48  C35 UNL     1       0.583  -2.630   0.679  1.00  0.00           C  
HETATM   49  O13 UNL     1       1.577  -3.311   0.380  1.00  0.00           O  
HETATM   50  C36 UNL     1      -0.316  -3.188   1.702  1.00  0.00           C  
HETATM   51  C37 UNL     1       0.416  -3.101   3.041  1.00  0.00           C  
HETATM   52  C38 UNL     1      -0.726  -4.580   1.506  1.00  0.00           C  
HETATM   53  C39 UNL     1      -0.850  -5.238   0.369  1.00  0.00           C  
HETATM   54  C40 UNL     1      -0.331  -6.653   0.279  1.00  0.00           C  
HETATM   55  C41 UNL     1      -1.472  -4.704  -0.871  1.00  0.00           C  
HETATM   56  O14 UNL     1      -0.504  -4.734  -1.905  1.00  0.00           O  
HETATM   57  C42 UNL     1      -2.627  -5.526  -1.377  1.00  0.00           C  
HETATM   58  O15 UNL     1      -2.230  -6.614  -2.121  1.00  0.00           O  
HETATM   59  C43 UNL     1      -2.670  -6.478  -3.421  1.00  0.00           C  
HETATM   60  C44 UNL     1      -3.603  -5.924  -0.346  1.00  0.00           C  
HETATM   61  O16 UNL     1      -3.800  -7.110  -0.173  1.00  0.00           O  
HETATM   62  C45 UNL     1      -4.348  -4.947   0.481  1.00  0.00           C  
HETATM   63  C46 UNL     1      -5.212  -5.749   1.468  1.00  0.00           C  
HETATM   64  C47 UNL     1      -5.178  -4.032  -0.350  1.00  0.00           C  
HETATM   65  C48 UNL     1      -5.483  -2.687   0.326  1.00  0.00           C  
HETATM   66  C49 UNL     1      -4.350  -2.379   1.243  1.00  0.00           C  
HETATM   67  C50 UNL     1      -6.802  -2.741   1.020  1.00  0.00           C  
HETATM   68  C51 UNL     1      -7.728  -1.817   1.026  1.00  0.00           C  
HETATM   69  C52 UNL     1      -7.650  -0.429   1.448  1.00  0.00           C  
HETATM   70  C53 UNL     1      -6.626   0.385   1.365  1.00  0.00           C  
HETATM   71  C54 UNL     1      -5.883   0.751   0.156  1.00  0.00           C  
HETATM   72  C55 UNL     1      -6.388   1.258  -0.943  1.00  0.00           C  
HETATM   73  C56 UNL     1      -6.054   0.662  -2.282  1.00  0.00           C  
HETATM   74  H1  UNL     1      -9.678   3.259  -0.193  1.00  0.00           H  
HETATM   75  H2  UNL     1      -9.454   2.622   1.483  1.00  0.00           H  
HETATM   76  H3  UNL     1      -9.408   1.512   0.102  1.00  0.00           H  
HETATM   77  H4  UNL     1      -8.176   2.234  -1.620  1.00  0.00           H  
HETATM   78  H5  UNL     1      -5.943   3.520  -2.319  1.00  0.00           H  
HETATM   79  H6  UNL     1      -7.342   4.451  -1.634  1.00  0.00           H  
HETATM   80  H7  UNL     1      -6.490   4.509   0.527  1.00  0.00           H  
HETATM   81  H8  UNL     1      -5.851   6.220  -0.996  1.00  0.00           H  
HETATM   82  H9  UNL     1      -4.310   5.312  -1.427  1.00  0.00           H  
HETATM   83  H10 UNL     1      -5.139   5.922   1.453  1.00  0.00           H  
HETATM   84  H11 UNL     1      -4.041   7.059   0.488  1.00  0.00           H  
HETATM   85  H12 UNL     1      -2.397   5.409   0.378  1.00  0.00           H  
HETATM   86  H13 UNL     1      -2.615   4.147   2.810  1.00  0.00           H  
HETATM   87  H14 UNL     1      -2.544   5.991   2.683  1.00  0.00           H  
HETATM   88  H15 UNL     1      -4.087   5.138   2.940  1.00  0.00           H  
HETATM   89  H16 UNL     1      -3.802   2.646   2.120  1.00  0.00           H  
HETATM   90  H17 UNL     1       0.726   5.609  -1.988  1.00  0.00           H  
HETATM   91  H18 UNL     1      -0.636   6.417  -1.208  1.00  0.00           H  
HETATM   92  H19 UNL     1       2.067   5.512  -0.097  1.00  0.00           H  
HETATM   93  H20 UNL     1       1.074   6.968   0.272  1.00  0.00           H  
HETATM   94  H21 UNL     1       1.335   5.482   2.142  1.00  0.00           H  
HETATM   95  H22 UNL     1      -0.391   5.693   1.671  1.00  0.00           H  
HETATM   96  H23 UNL     1      -0.544   3.469   1.808  1.00  0.00           H  
HETATM   97  H24 UNL     1       1.202   3.280   1.871  1.00  0.00           H  
HETATM   98  H25 UNL     1       1.484   3.606  -0.505  1.00  0.00           H  
HETATM   99  H26 UNL     1       0.650  -0.373   1.814  1.00  0.00           H  
HETATM  100  H27 UNL     1       2.623  -1.301   1.339  1.00  0.00           H  
HETATM  101  H28 UNL     1       2.891   1.716   1.680  1.00  0.00           H  
HETATM  102  H29 UNL     1       2.313   0.490   2.817  1.00  0.00           H  
HETATM  103  H30 UNL     1       3.995   0.369   2.345  1.00  0.00           H  
HETATM  104  H31 UNL     1       3.000   0.618  -1.014  1.00  0.00           H  
HETATM  105  H32 UNL     1       2.854  -1.212  -1.043  1.00  0.00           H  
HETATM  106  H33 UNL     1       4.883  -1.403   0.234  1.00  0.00           H  
HETATM  107  H34 UNL     1       5.976   0.408   1.133  1.00  0.00           H  
HETATM  108  H35 UNL     1       4.729   1.526   0.412  1.00  0.00           H  
HETATM  109  H36 UNL     1       6.876   2.159  -0.249  1.00  0.00           H  
HETATM  110  H37 UNL     1       5.803   1.751  -1.599  1.00  0.00           H  
HETATM  111  H38 UNL     1       7.739   0.632  -2.308  1.00  0.00           H  
HETATM  112  H39 UNL     1      12.494  -0.649   0.669  1.00  0.00           H  
HETATM  113  H40 UNL     1      10.790  -0.949   1.279  1.00  0.00           H  
HETATM  114  H41 UNL     1      11.339  -1.454  -0.404  1.00  0.00           H  
HETATM  115  H42 UNL     1      12.147   2.096  -1.445  1.00  0.00           H  
HETATM  116  H43 UNL     1      13.153   1.010  -0.468  1.00  0.00           H  
HETATM  117  H44 UNL     1      12.292   0.575  -3.024  1.00  0.00           H  
HETATM  118  H45 UNL     1      10.951   2.718   0.499  1.00  0.00           H  
HETATM  119  H46 UNL     1      10.174   1.523   1.612  1.00  0.00           H  
HETATM  120  H47 UNL     1      12.281   0.913   2.269  1.00  0.00           H  
HETATM  121  H48 UNL     1       6.794  -1.612  -0.484  1.00  0.00           H  
HETATM  122  H49 UNL     1       6.829  -3.530  -1.518  1.00  0.00           H  
HETATM  123  H50 UNL     1       8.192  -3.642  -2.753  1.00  0.00           H  
HETATM  124  H51 UNL     1       8.463  -2.899  -1.099  1.00  0.00           H  
HETATM  125  H52 UNL     1       5.207   0.027  -2.462  1.00  0.00           H  
HETATM  126  H53 UNL     1       4.898  -1.740  -2.087  1.00  0.00           H  
HETATM  127  H54 UNL     1       0.832  -1.364  -1.023  1.00  0.00           H  
HETATM  128  H55 UNL     1      -0.701  -1.177  -0.139  1.00  0.00           H  
HETATM  129  H56 UNL     1      -1.208  -2.514   1.834  1.00  0.00           H  
HETATM  130  H57 UNL     1       1.504  -3.124   2.831  1.00  0.00           H  
HETATM  131  H58 UNL     1       0.205  -3.988   3.669  1.00  0.00           H  
HETATM  132  H59 UNL     1       0.212  -2.156   3.556  1.00  0.00           H  
HETATM  133  H60 UNL     1      -0.965  -5.160   2.420  1.00  0.00           H  
HETATM  134  H61 UNL     1      -1.049  -7.315  -0.247  1.00  0.00           H  
HETATM  135  H62 UNL     1      -0.216  -7.096   1.289  1.00  0.00           H  
HETATM  136  H63 UNL     1       0.671  -6.629  -0.166  1.00  0.00           H  
HETATM  137  H64 UNL     1      -1.846  -3.668  -0.722  1.00  0.00           H  
HETATM  138  H65 UNL     1      -0.020  -5.575  -1.793  1.00  0.00           H  
HETATM  139  H66 UNL     1      -3.196  -4.838  -2.072  1.00  0.00           H  
HETATM  140  H67 UNL     1      -2.278  -5.569  -3.929  1.00  0.00           H  
HETATM  141  H68 UNL     1      -3.796  -6.401  -3.466  1.00  0.00           H  
HETATM  142  H69 UNL     1      -2.443  -7.410  -4.006  1.00  0.00           H  
HETATM  143  H70 UNL     1      -3.592  -4.454   1.123  1.00  0.00           H  
HETATM  144  H71 UNL     1      -6.208  -5.955   1.024  1.00  0.00           H  
HETATM  145  H72 UNL     1      -5.261  -5.212   2.419  1.00  0.00           H  
HETATM  146  H73 UNL     1      -4.711  -6.720   1.655  1.00  0.00           H  
HETATM  147  H74 UNL     1      -4.841  -3.898  -1.393  1.00  0.00           H  
HETATM  148  H75 UNL     1      -6.188  -4.531  -0.452  1.00  0.00           H  
HETATM  149  H76 UNL     1      -5.451  -1.961  -0.509  1.00  0.00           H  
HETATM  150  H77 UNL     1      -4.363  -2.933   2.204  1.00  0.00           H  
HETATM  151  H78 UNL     1      -4.299  -1.294   1.560  1.00  0.00           H  
HETATM  152  H79 UNL     1      -3.404  -2.500   0.665  1.00  0.00           H  
HETATM  153  H80 UNL     1      -6.928  -3.708   1.558  1.00  0.00           H  
HETATM  154  H81 UNL     1      -8.744  -2.093   0.669  1.00  0.00           H  
HETATM  155  H82 UNL     1      -8.552   0.056   1.909  1.00  0.00           H  
HETATM  156  H83 UNL     1      -6.256   0.865   2.299  1.00  0.00           H  
HETATM  157  H84 UNL     1      -4.786   0.583   0.164  1.00  0.00           H  
HETATM  158  H85 UNL     1      -6.794  -0.125  -2.534  1.00  0.00           H  
HETATM  159  H86 UNL     1      -5.029   0.255  -2.231  1.00  0.00           H  
HETATM  160  H87 UNL     1      -6.127   1.428  -3.085  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3
CONECT    3    4   72   77
CONECT    4    5   78   79
CONECT    5    6   12   80
CONECT    6    7   81   82
CONECT    7    8   83   84
CONECT    8    9   10   85
CONECT    9   86   87   88
CONECT   10   11   12   13
CONECT   11   89
CONECT   13   14   14   15
CONECT   15   16   16   17
CONECT   17   18   22
CONECT   18   19   90   91
CONECT   19   20   92   93
CONECT   20   21   94   95
CONECT   21   22   96   97
CONECT   22   23   98
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   47   99
CONECT   27   28   29  100
CONECT   28  101  102  103
CONECT   29   30  104  105
CONECT   30   31   46  106
CONECT   31   32  107  108
CONECT   32   33  109  110
CONECT   33   34   43  111
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   39   41
CONECT   38  112  113  114
CONECT   39   40  115  116
CONECT   40  117
CONECT   41   42  118  119
CONECT   42  120
CONECT   43   44   46  121
CONECT   44   45
CONECT   45  122  123  124
CONECT   46  125  126
CONECT   47   48  127  128
CONECT   48   49   49   50
CONECT   50   51   52  129
CONECT   51  130  131  132
CONECT   52   53   53  133
CONECT   53   54   55
CONECT   54  134  135  136
CONECT   55   56   57  137
CONECT   56  138
CONECT   57   58   60  139
CONECT   58   59
CONECT   59  140  141  142
CONECT   60   61   61   62
CONECT   62   63   64  143
CONECT   63  144  145  146
CONECT   64   65  147  148
CONECT   65   66   67  149
CONECT   66  150  151  152
CONECT   67   68   68  153
CONECT   68   69  154
CONECT   69   70   70  155
CONECT   70   71  156
CONECT   71   72   72  157
CONECT   72   73
CONECT   73  158  159  160
END
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SMILES for HMDB0015632 (Temsirolimus)

OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
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INCHI for HMDB0015632 (Temsirolimus)

InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
CCI 779Kegg
42-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate]rapamycinKegg
ToriselKegg
42-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid]rapamycinGenerator
CCI-779HMDB
Wyeth brand OF temsirolimusHMDB
Rapamycin, 42-(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate)HMDB
Chemical FormulaC56H87NO16
Average Molecular Weight1030.2871
Monoisotopic Molecular Weight1029.602485741
IUPAC Name(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
Traditional Nametemsirolimus
CAS Registry Number162635-04-3
SMILES
OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
InChI Identifier
InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1
InChI KeyCBPNZQVSJQDFBE-FUXHJELOSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolide lactams
Sub ClassNot Available
Direct ParentMacrolide lactams
Alternative Parents
Substituents
  • Macrolide lactam
  • Alpha-amino acid ester
  • Macrolide
  • Alpha-amino acid or derivatives
  • Beta-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Oxane
  • Piperidine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid ester
  • Hemiacetal
  • Ketone
  • Lactam
  • Lactone
  • Cyclic ketone
  • Secondary alcohol
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Dialkyl ether
  • Ether
  • Carbonyl group
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Alcohol
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0024 g/LNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Temsirolimus 10V, Positive-QTOFsplash10-03e9-9100000022-f06f4288b103026bc63d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Temsirolimus 20V, Positive-QTOFsplash10-044m-9345226124-5079d4b29ebc4dece4862016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Temsirolimus 40V, Positive-QTOFsplash10-02ti-3603912283-79098c02a06c07b8bc022016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Temsirolimus 10V, Negative-QTOFsplash10-01t9-9402211136-43c94919cd537fbf9c582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Temsirolimus 20V, Negative-QTOFsplash10-01qj-7202000119-b8457b65fc799dffb31c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Temsirolimus 40V, Negative-QTOFsplash10-001r-3901321111-414f7268f2975c03550d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Temsirolimus 10V, Positive-QTOFsplash10-001i-9000000027-ec0ba2d1b8c7dc662f7f2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Temsirolimus 20V, Positive-QTOFsplash10-02t9-0100000090-7befe2b0b951a77211622021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Temsirolimus 40V, Positive-QTOFsplash10-07or-4700000290-e240a1a0d579b99a22622021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Temsirolimus 10V, Negative-QTOFsplash10-004i-9400000013-4cacbda4b6caa72159482021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Temsirolimus 20V, Negative-QTOFsplash10-0f89-1700000090-5d0f15063fc700d13d422021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Temsirolimus 40V, Negative-QTOFsplash10-0002-4400000292-f1076e377b8ab3b816d52021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB06287 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB06287 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB06287
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21468899
KEGG Compound IDC15182
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTemsirolimus
METLIN IDNot Available
PubChem Compound6918289
PDB IDNot Available
ChEBI ID775133
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Shuuin T, Karashima H: [Mammalian target of rapamycin, its mode of action and clinical response in metastatic clear cell carcinoma]. Gan To Kagaku Ryoho. 2009 Jul;36(7):1076-9. [PubMed:19620795 ]
  2. Boni J, Leister C, Burns J, Cincotta M, Hug B, Moore L: Pharmacokinetic profile of temsirolimus with concomitant administration of cytochrome p450-inducing medications. J Clin Pharmacol. 2007 Nov;47(11):1430-9. Epub 2007 Oct 3. [PubMed:17913896 ]
  3. Mounier N, Vignot S, Spano JP: [Update on clinical activity of CCI779 (temsirolimus), mTOR inhibitor]. Bull Cancer. 2006 Nov;93(11):1139-43. [PubMed:17145584 ]
  4. (). Wyeth Pharmaceuticals Inc. Torisel® (temsirolimus) injection prescribing information. Philadelphia, PA: 2010 Sep.. .

Enzymes

Enzyme Details
1. Cytochrome P450 3A4
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
Enzyme Details
2. Cytochrome P450 2D6
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:
CYP2D6
Uniprot ID:
P10635
Molecular weight:
55768.94
Enzyme Details
3. Cytochrome P450 3A5
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP3A5
Uniprot ID:
P20815
Molecular weight:
57108.065
Enzyme Details
4. Cytochrome P450 3A7
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP3A7
Uniprot ID:
P24462
Molecular weight:
57525.03
Enzyme Details
5. Serine/threonine-protein kinase mTOR
General function:
Involved in binding
Specific function:
Kinase subunit of both mTORC1 and mTORC2, which regulate cell growth and survival in response to nutrient and hormonal signals. mTORC1 is activated in response to growth factors or amino-acids. Amino-acid-signaling to mTORC1 is mediated by Rag GTPases, which cause amino-acid-induced relocalization of mTOR within the endomembrane system. Growth factor-stimulated mTORC1 activation involves AKT1-mediated phosphorylation of TSC1-TSC2, which leads to the activation of the RHEB GTPase that potently activates the protein kinase activity of mTORC1. Activated mTORC1 up-regulates protein synthesis by phosphorylating key regulators of mRNA translation and ribosome synthesis. mTORC1 phosphorylates EIF4EBP1 and releases it from inhibiting the elongation initiation factor 4E (eiF4E). mTORC1 phosphorylates and activates S6K1 at 'Thr-421', which then promotes protein synthesis by phosphorylating PDCD4 and targeting it for degradation. mTORC2 is also activated by growth factors, but seems to be nutrient- insensitive. mTORC2 seems to function upstream of Rho GTPases to regulate the actin cytoskeleton, probably by activating one or more Rho-type guanine nucleotide exchange factors. mTORC2 promotes the serum-induced formation of stress-fibers or F-actin. mTORC2 plays a critical role in AKT1 'Ser-473' phosphorylation, which may facilitate the phosphorylation of the activation loop of AKT1 on 'Thr-308' by PDK1 which is a prerequisite for full activation. mTORC2 regulates the phosphorylation of SGK1 at 'Ser-422'. mTORC2 also modulates the phosphorylation of PRKCA on 'Ser-657'
Gene Name:
MTOR
Uniprot ID:
P42345
Molecular weight:
288889.0
References
  1. Patard JJ, Pouessel D, Bensalah K, Culine S: Targeted therapy in renal cell carcinoma. World J Urol. 2008 Apr;26(2):135-40. doi: 10.1007/s00345-008-0237-4. Epub 2008 Feb 12. [PubMed:18265991 ]
  2. Radulovic S, Bjelogrlic SK: Sunitinib, sorafenib and mTOR inhibitors in renal cancer. J BUON. 2007 Sep;12 Suppl 1:S151-62. [PubMed:17935273 ]
  3. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Transporters

Enzyme Details
1. Multidrug resistance protein 1
General function:
Involved in ATP binding
Specific function:
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:
ABCB1
Uniprot ID:
P08183
Molecular weight:
141477.3