Np mrd loader

Showing NP-Card for Homorapamycin C (NP0009865)

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Record Information
Version2.0
Created at2021-01-05 19:34:49 UTC
Updated at2021-07-15 17:04:28 UTC
NP-MRD IDNP0009865
Secondary Accession NumbersNone
Natural Product Identification
Common NameHomorapamycin C
Provided ByNPAtlasNPAtlas Logo
Description Homorapamycin C is found in Streptomyces hygroscopicus.
Structure
Data?1621576166
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0009865 (Homorapamycin C)


  Mrv1652307012120353D          

147150  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0009865 (Homorapamycin C)

     RDKit          3D

147150  0  0  0  0  0  0  0  0999 V2000
    2.5286    3.4650   -3.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    2.0942   -2.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    1.6498   -1.6151 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5333    2.5747   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    3.1507   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    3.5394    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    3.4158   -1.2876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6235    2.4310   -1.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    4.8177   -1.0767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5094    5.6507   -1.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581    6.5786   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392    4.8860   -1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    4.1766   -2.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    5.7970   -0.6400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1393    6.0684    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038    5.4423   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6182    4.5723    0.2493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0511    5.3424    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650    3.4223    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2222    2.4913    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6088    2.0563    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3150    1.8247    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7301    1.3834   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8190    0.4307   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8354    0.4487   -2.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7673   -0.6624    0.0800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7895   -1.5780   -0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6461   -1.7192    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3867   -1.2672    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140   -2.7787    0.2150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6771   -3.3698   -1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444   -4.8767   -1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343   -5.3613    0.0690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4600   -6.7673   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763   -4.3835    0.3569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1491   -4.0243   -0.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490   -3.2660    0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -5.1057    1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317   -5.1215    2.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644   -5.7976    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251   -7.0856    1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -5.2709    0.5463 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710   -5.8729   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928   -6.5066   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -5.3833    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740   -4.8256    1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -4.1417    1.1166 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5924   -3.0880    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -3.0347   -0.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -2.2104    0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619   -1.0996    0.8233 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4953   -0.9223    1.0059 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9470   -2.1278    1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0519   -0.5759   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5034   -0.3282   -0.4907 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3325   -1.4985   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3934   -1.3963    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4582   -0.1026    1.6095 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6521   -0.0585    2.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3934    0.9839    0.5235 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7738    2.2047    1.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8726    2.6647    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566    0.9855    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    0.1800    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    0.2994   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224   -0.6401   -1.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.7838   -3.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    3.4278   -3.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309    4.1639   -2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    1.3169   -3.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    2.0823   -2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520    1.5633   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    2.8254    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    4.5830    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402    2.9050    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    3.5385    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104    3.3501   -2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    1.9337   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592    5.1264   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073    6.0693   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    7.2550   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    7.1675   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    6.7875   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754    5.2040    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    6.7055    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8886    6.7390    1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1556    4.9826   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027    6.3939   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5516    4.1616   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2615    6.4070    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3929    1.9975    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
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 59139  1  0
 60140  1  6
 62141  1  0
 62142  1  0
 62143  1  0
 63144  1  0
 63145  1  0
 64146  1  0
 64147  1  0
M  END
Download

3D SDF for NP0009865 (Homorapamycin C)


  Mrv1652307012120353D          

147150  0  0  0  0            999 V2000
    2.5286    3.4650   -3.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    2.0942   -2.5560 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600    1.6498   -1.6151 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5333    2.5747   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    3.1507   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    3.5394    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    3.4158   -1.2876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6235    2.4310   -1.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    4.8177   -1.0767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5094    5.6507   -1.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581    6.5786   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392    4.8860   -1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    4.1766   -2.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    5.7970   -0.6400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1393    6.0684    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038    5.4423   -0.7953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6182    4.5723    0.2493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0511    5.3424    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650    3.4223    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2222    2.4913    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3150    1.8247    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8190    0.4307   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7673   -0.6624    0.0800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7895   -1.5780   -0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6461   -1.7192    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3867   -1.2672    0.0669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4140   -2.7787    0.2150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6771   -3.3698   -1.1286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7444   -4.8767   -1.1085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9343   -5.3613    0.0690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4600   -6.7673   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763   -4.3835    0.3569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1491   -4.0243   -0.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490   -3.2660    0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -5.1057    1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317   -5.1215    2.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644   -5.7976    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251   -7.0856    1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -5.2709    0.5463 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710   -5.8729   -0.6119 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4928   -6.5066   -0.1347 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3189   -5.3833    0.4519 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5740   -4.8256    1.6283 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3041   -4.1417    1.1166 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5924   -3.0880    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -3.0347   -0.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -2.2104    0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619   -1.0996    0.8233 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4953   -0.9223    1.0059 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9470   -2.1278    1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0519   -0.5759   -0.2915 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5034   -0.3282   -0.4907 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3325   -1.4985   -0.1830 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3934   -1.3963    0.8517 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4582   -0.1026    1.6095 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6521   -0.0585    2.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3934    0.9839    0.5235 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7738    2.2047    1.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8726    2.6647    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566    0.9855    0.0963 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3639    0.1800    0.3444 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0999    0.2994   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224   -0.6401   -1.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.7838   -3.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    3.4278   -3.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309    4.1639   -2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    1.3169   -3.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    2.0823   -2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520    1.5633   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    2.8254    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    4.5830    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402    2.9050    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    3.5385    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0073    6.0693   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34114  1  0  0  0  0
 34115  1  0  0  0  0
 36116  1  0  0  0  0
 43117  1  0  0  0  0
 43118  1  0  0  0  0
 44119  1  0  0  0  0
 44120  1  0  0  0  0
 45121  1  0  0  0  0
 45122  1  0  0  0  0
 46123  1  0  0  0  0
 46124  1  0  0  0  0
 47125  1  1  0  0  0
 51126  1  1  0  0  0
 52127  1  1  0  0  0
 53128  1  0  0  0  0
 53129  1  0  0  0  0
 53130  1  0  0  0  0
 54131  1  0  0  0  0
 54132  1  0  0  0  0
 55133  1  6  0  0  0
 56134  1  0  0  0  0
 56135  1  0  0  0  0
 57136  1  0  0  0  0
 57137  1  0  0  0  0
 58138  1  1  0  0  0
 59139  1  0  0  0  0
 60140  1  6  0  0  0
 62141  1  0  0  0  0
 62142  1  0  0  0  0
 62143  1  0  0  0  0
 63144  1  0  0  0  0
 63145  1  0  0  0  0
 64146  1  0  0  0  0
 64147  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009865

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[C@]([H])(C([H])([H])[H])[C@]2([H])OC(=O)[C@@]3([H])N(C(=O)C(=O)[C@]4(O[H])O[C@]([H])(C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])\C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])\C(=C([H])/[C@]([H])(C(=O)C2([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@@]1([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C52H81NO13/c1-11-38-27-35(6)47(57)48(64-10)46(56)34(5)25-31(2)17-13-12-14-18-32(3)43(62-8)29-39-22-20-36(7)52(61,66-39)49(58)50(59)53-24-16-15-19-40(53)51(60)65-44(30-42(38)55)33(4)26-37-21-23-41(54)45(28-37)63-9/h12-14,17-18,27,31,33-34,36-41,43-45,47-48,54,57,61H,11,15-16,19-26,28-30H2,1-10H3/b14-12-,17-13-,32-18-,35-27-/t31-,33+,34-,36-,37+,38-,39-,40+,41-,43+,44-,45-,47-,48+,52-/m1/s1

> <INCHI_KEY>
SQCWUKMVVKXLTM-PVDLUYFJSA-N

> <FORMULA>
C52H81NO13

> <MOLECULAR_WEIGHT>
928.214

> <EXACT_MASS>
927.570791672

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
103.41577792845928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,12R,15R,16Z,18R,19R,21R,23S,24Z,26Z,28Z,30S,32R,35R)-15-ethyl-1,18-dihydroxy-12-[(2S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-17,21,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
7.8954084876666695

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.371069342543787

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963728819798453

> <JCHEM_PKA_STRONGEST_BASIC>
-3.040520864948703

> <JCHEM_POLAR_SURFACE_AREA>
195.42999999999998

> <JCHEM_REFRACTIVITY>
255.26420000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,12R,15R,16Z,18R,19R,21R,23S,24Z,26Z,28Z,30S,32R,35R)-15-ethyl-1,18-dihydroxy-12-[(2S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-17,21,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0009865 (Homorapamycin C)

     RDKit          3D

147150  0  0  0  0  0  0  0  0999 V2000
    2.5286    3.4650   -3.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    2.0942   -2.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    1.6498   -1.6151 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5333    2.5747   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    3.1507   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    3.5394    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    3.4158   -1.2876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6235    2.4310   -1.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    4.8177   -1.0767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5094    5.6507   -1.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581    6.5786   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392    4.8860   -1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    4.1766   -2.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    5.7970   -0.6400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1393    6.0684    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038    5.4423   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6182    4.5723    0.2493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0511    5.3424    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650    3.4223    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2222    2.4913    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6088    2.0563    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3150    1.8247    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7301    1.3834   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8190    0.4307   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8354    0.4487   -2.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7673   -0.6624    0.0800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7895   -1.5780   -0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6461   -1.7192    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3867   -1.2672    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140   -2.7787    0.2150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6771   -3.3698   -1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444   -4.8767   -1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343   -5.3613    0.0690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4600   -6.7673   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763   -4.3835    0.3569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1491   -4.0243   -0.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490   -3.2660    0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -5.1057    1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317   -5.1215    2.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644   -5.7976    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251   -7.0856    1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -5.2709    0.5463 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710   -5.8729   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928   -6.5066   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -5.3833    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740   -4.8256    1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -4.1417    1.1166 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5924   -3.0880    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -3.0347   -0.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -2.2104    0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619   -1.0996    0.8233 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4953   -0.9223    1.0059 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9470   -2.1278    1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0519   -0.5759   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5034   -0.3282   -0.4907 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3325   -1.4985   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3934   -1.3963    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4582   -0.1026    1.6095 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6521   -0.0585    2.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3934    0.9839    0.5235 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7738    2.2047    1.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8726    2.6647    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566    0.9855    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    0.1800    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    0.2994   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224   -0.6401   -1.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.7838   -3.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    3.4278   -3.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309    4.1639   -2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    1.3169   -3.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    2.0823   -2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520    1.5633   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    2.8254    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    4.5830    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402    2.9050    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    3.5385    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104    3.3501   -2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    1.9337   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592    5.1264   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073    6.0693   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    7.2550   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    7.1675   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    6.7875   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754    5.2040    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    6.7055    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8886    6.7390    1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1556    4.9826   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027    6.3939   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5516    4.1616   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2615    6.4070    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0445    4.9497    1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3670    5.2105    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590    3.2802    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054    2.0295    2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1088    1.8998    2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3929    1.9975    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0495    1.8437   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911   -0.5239   -2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903    1.1731   -2.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8427    0.8362   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9258   -0.2701    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2298   -2.0407    1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3772   -2.5279    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2808   -0.8170    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498   -0.9685   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799   -0.8597    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3293   -3.0057    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433   -3.0535   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6532   -3.0001   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8067   -5.1765   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2985   -5.2874   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5861   -5.3062    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225   -7.2875    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -6.8538   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2085   -7.3690   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -4.7588   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737   -5.1360   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -6.6888   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -7.2044    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -6.9729   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318   -5.7327    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734   -4.6382   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -5.7375    2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337   -4.2680    2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009   -3.6857    1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317   -1.2214    1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357   -0.0311    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024   -2.2646    2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639   -3.0766    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575   -2.0123    2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083   -1.3735   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534    0.3269   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917   -0.1471   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7489   -2.4252    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9111   -1.8280   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2836   -2.2053    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4117   -1.5624    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6315    0.0243    2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9525   -0.9150    2.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0067    0.6327   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6264    2.7748   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6520    1.8598    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2129    3.6085    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581    1.2760    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8240    1.8190   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854    0.9942    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    0.4442    0.9526 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
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
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 27 28  1  0
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 31 32  1  0
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 33 34  1  0
 33 35  1  0
 35 36  1  6
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 35 38  1  0
 38 39  2  0
 38 40  1  0
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 40 42  1  0
 42 43  1  0
 43 44  1  0
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  9 79  1  1
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 64147  1  0
M  END
Download

PDB for NP0009865 (Homorapamycin C)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       2.529   3.465  -3.133  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.764   2.094  -2.556  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.660   1.650  -1.615  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.533   2.575  -0.482  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.364   3.151  -0.220  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.054   3.539   1.173  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.641   3.416  -1.288  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.624   2.431  -1.193  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.205   4.818  -1.077  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.509   5.651  -1.980  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.258   6.579  -1.308  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.639   4.886  -1.369  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.113   4.177  -2.242  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.572   5.797  -0.640  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.139   6.068   0.764  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.004   5.442  -0.795  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.618   4.572   0.249  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.051   5.342   1.490  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.765   3.422   0.621  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.222   2.491   1.435  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.609   2.056   1.478  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.315   1.825   0.385  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.730   1.383  -0.865  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.819   0.431  -0.938  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.835   0.449  -2.049  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.767  -0.662   0.080  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.790  -1.578  -0.099  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.646  -1.719   0.954  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.387  -1.267   0.067  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.414  -2.779   0.215  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.677  -3.370  -1.129  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.744  -4.877  -1.109  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.934  -5.361   0.069  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.460  -6.767  -0.088  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.776  -4.383   0.357  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.149  -4.024  -0.824  0.00  0.00           O+0
HETATM   37  O   UNK     0      -3.349  -3.266   0.908  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.914  -5.106   1.314  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.332  -5.122   2.528  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.664  -5.798   1.060  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.625  -7.086   1.336  0.00  0.00           O+0
HETATM   42  N   UNK     0       0.541  -5.271   0.546  0.00  0.00           N+0
HETATM   43  C   UNK     0       1.171  -5.873  -0.612  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.493  -6.507  -0.135  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.319  -5.383   0.452  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.574  -4.826   1.628  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.304  -4.142   1.117  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.592  -3.088   0.126  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.714  -3.035  -0.820  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.619  -2.210   0.087  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.962  -1.100   0.823  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.495  -0.922   1.006  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.947  -2.128   1.729  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.052  -0.576  -0.292  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.503  -0.328  -0.491  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.332  -1.498  -0.183  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.393  -1.396   0.852  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.458  -0.103   1.609  0.00  0.00           C+0
HETATM   59  O   UNK     0       9.652  -0.059   2.297  0.00  0.00           O+0
HETATM   60  C   UNK     0       8.393   0.984   0.524  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.774   2.205   1.010  0.00  0.00           O+0
HETATM   62  C   UNK     0       9.873   2.665   0.247  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.957   0.986   0.096  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.364   0.180   0.344  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.100   0.299  -1.091  0.00  0.00           C+0
HETATM   66  O   UNK     0       2.222  -0.640  -1.862  0.00  0.00           O+0
HETATM   67  H   UNK     0       3.476   3.784  -3.609  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.685   3.428  -3.856  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.331   4.164  -2.306  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.810   1.317  -3.363  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.757   2.082  -2.071  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.752   1.563  -2.220  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.356   2.825   0.174  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.423   4.583   1.356  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.540   2.905   1.936  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.041   3.539   1.371  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.210   3.350  -2.293  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.569   1.934  -0.344  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.959   5.126  -0.061  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.007   6.069  -0.654  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.370   7.255  -0.704  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.809   7.168  -2.079  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.429   6.787  -1.181  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.875   5.204   1.367  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.208   6.705   0.715  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.889   6.739   1.230  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.156   4.983  -1.785  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.603   6.394  -0.814  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.552   4.162  -0.188  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.261   6.407   1.226  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.045   4.950   1.849  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.367   5.210   2.327  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.759   3.280   0.266  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.505   2.030   2.114  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.109   1.900   2.427  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.393   1.998   0.481  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.050   1.844  -1.784  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.791  -0.524  -2.596  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.190   1.173  -2.844  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.843   0.836  -1.759  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.926  -0.270   1.122  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.230  -2.041   1.905  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.377  -2.528   0.652  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.281  -0.817   1.091  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.850  -0.969  -0.855  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.780  -0.860   0.906  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.329  -3.006   0.838  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.943  -3.054  -1.919  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.653  -3.000  -1.515  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.807  -5.176  -1.044  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.298  -5.287  -2.018  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.586  -5.306   0.962  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.322  -7.287   0.880  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.503  -6.854  -0.639  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.208  -7.369  -0.648  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.075  -4.759  -1.472  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.474  -5.136  -1.377  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.624  -6.689  -1.079  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.256  -7.204   0.679  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.003  -6.973  -1.001  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.332  -5.733   0.739  0.00  0.00           H+0
HETATM  122  H   UNK     0       3.473  -4.638  -0.355  0.00  0.00           H+0
HETATM  123  H   UNK     0       2.185  -5.737   2.183  0.00  0.00           H+0
HETATM  124  H   UNK     0       3.134  -4.268   2.353  0.00  0.00           H+0
HETATM  125  H   UNK     0       0.801  -3.686   1.978  0.00  0.00           H+0
HETATM  126  H   UNK     0       2.532  -1.221   1.887  0.00  0.00           H+0
HETATM  127  H   UNK     0       4.636  -0.031   1.695  0.00  0.00           H+0
HETATM  128  H   UNK     0       4.302  -2.265   2.671  0.00  0.00           H+0
HETATM  129  H   UNK     0       4.864  -3.077   1.218  0.00  0.00           H+0
HETATM  130  H   UNK     0       5.957  -2.012   2.172  0.00  0.00           H+0
HETATM  131  H   UNK     0       4.708  -1.373  -1.030  0.00  0.00           H+0
HETATM  132  H   UNK     0       4.453   0.327  -0.657  0.00  0.00           H+0
HETATM  133  H   UNK     0       6.592  -0.147  -1.619  0.00  0.00           H+0
HETATM  134  H   UNK     0       6.749  -2.425   0.008  0.00  0.00           H+0
HETATM  135  H   UNK     0       7.911  -1.828  -1.127  0.00  0.00           H+0
HETATM  136  H   UNK     0       8.284  -2.205   1.636  0.00  0.00           H+0
HETATM  137  H   UNK     0       9.412  -1.562   0.445  0.00  0.00           H+0
HETATM  138  H   UNK     0       7.632   0.024   2.334  0.00  0.00           H+0
HETATM  139  H   UNK     0       9.953  -0.915   2.646  0.00  0.00           H+0
HETATM  140  H   UNK     0       9.007   0.633  -0.335  0.00  0.00           H+0
HETATM  141  H   UNK     0       9.626   2.775  -0.814  0.00  0.00           H+0
HETATM  142  H   UNK     0      10.652   1.860   0.344  0.00  0.00           H+0
HETATM  143  H   UNK     0      10.213   3.608   0.678  0.00  0.00           H+0
HETATM  144  H   UNK     0       6.358   1.276   0.990  0.00  0.00           H+0
HETATM  145  H   UNK     0       6.824   1.819  -0.623  0.00  0.00           H+0
HETATM  146  H   UNK     0       3.085   0.994   0.681  0.00  0.00           H+0
HETATM  147  H   UNK     0       1.438   0.444   0.953  0.00  0.00           H+0
CONECT    1    2   67   68   69                                             
CONECT    2    1    3   70   71                                             
CONECT    3    2    4   65   72                                             
CONECT    4    3    5   73                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   74   75   76                                             
CONECT    7    5    8    9   77                                             
CONECT    8    7   78                                                       
CONECT    9    7   10   12   79                                             
CONECT   10    9   11                                                       
CONECT   11   10   80   81   82                                             
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   83                                             
CONECT   15   14   84   85   86                                             
CONECT   16   14   17   87   88                                             
CONECT   17   16   18   19   89                                             
CONECT   18   17   90   91   92                                             
CONECT   19   17   20   93                                                  
CONECT   20   19   21   94                                                  
CONECT   21   20   22   95                                                  
CONECT   22   21   23   96                                                  
CONECT   23   22   24   97                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   98   99  100                                             
CONECT   26   24   27   29  101                                             
CONECT   27   26   28                                                       
CONECT   28   27  102  103  104                                             
CONECT   29   26   30  105  106                                             
CONECT   30   29   31   37  107                                             
CONECT   31   30   32  108  109                                             
CONECT   32   31   33  110  111                                             
CONECT   33   32   34   35  112                                             
CONECT   34   33  113  114  115                                             
CONECT   35   33   36   37   38                                             
CONECT   36   35  116                                                       
CONECT   37   35   30                                                       
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   47                                                  
CONECT   43   42   44  117  118                                             
CONECT   44   43   45  119  120                                             
CONECT   45   44   46  121  122                                             
CONECT   46   45   47  123  124                                             
CONECT   47   46   48   42  125                                             
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   64  126                                             
CONECT   52   51   53   54  127                                             
CONECT   53   52  128  129  130                                             
CONECT   54   52   55  131  132                                             
CONECT   55   54   56   63  133                                             
CONECT   56   55   57  134  135                                             
CONECT   57   56   58  136  137                                             
CONECT   58   57   59   60  138                                             
CONECT   59   58  139                                                       
CONECT   60   58   61   63  140                                             
CONECT   61   60   62                                                       
CONECT   62   61  141  142  143                                             
CONECT   63   60   55  144  145                                             
CONECT   64   51   65  146  147                                             
CONECT   65   64   66    3                                                  
CONECT   66   65                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    2                                                            
CONECT   71    2                                                            
CONECT   72    3                                                            
CONECT   73    4                                                            
CONECT   74    6                                                            
CONECT   75    6                                                            
CONECT   76    6                                                            
CONECT   77    7                                                            
CONECT   78    8                                                            
CONECT   79    9                                                            
CONECT   80   11                                                            
CONECT   81   11                                                            
CONECT   82   11                                                            
CONECT   83   14                                                            
CONECT   84   15                                                            
CONECT   85   15                                                            
CONECT   86   15                                                            
CONECT   87   16                                                            
CONECT   88   16                                                            
CONECT   89   17                                                            
CONECT   90   18                                                            
CONECT   91   18                                                            
CONECT   92   18                                                            
CONECT   93   19                                                            
CONECT   94   20                                                            
CONECT   95   21                                                            
CONECT   96   22                                                            
CONECT   97   23                                                            
CONECT   98   25                                                            
CONECT   99   25                                                            
CONECT  100   25                                                            
CONECT  101   26                                                            
CONECT  102   28                                                            
CONECT  103   28                                                            
CONECT  104   28                                                            
CONECT  105   29                                                            
CONECT  106   29                                                            
CONECT  107   30                                                            
CONECT  108   31                                                            
CONECT  109   31                                                            
CONECT  110   32                                                            
CONECT  111   32                                                            
CONECT  112   33                                                            
CONECT  113   34                                                            
CONECT  114   34                                                            
CONECT  115   34                                                            
CONECT  116   36                                                            
CONECT  117   43                                                            
CONECT  118   43                                                            
CONECT  119   44                                                            
CONECT  120   44                                                            
CONECT  121   45                                                            
CONECT  122   45                                                            
CONECT  123   46                                                            
CONECT  124   46                                                            
CONECT  125   47                                                            
CONECT  126   51                                                            
CONECT  127   52                                                            
CONECT  128   53                                                            
CONECT  129   53                                                            
CONECT  130   53                                                            
CONECT  131   54                                                            
CONECT  132   54                                                            
CONECT  133   55                                                            
CONECT  134   56                                                            
CONECT  135   56                                                            
CONECT  136   57                                                            
CONECT  137   57                                                            
CONECT  138   58                                                            
CONECT  139   59                                                            
CONECT  140   60                                                            
CONECT  141   62                                                            
CONECT  142   62                                                            
CONECT  143   62                                                            
CONECT  144   63                                                            
CONECT  145   63                                                            
CONECT  146   64                                                            
CONECT  147   64                                                            
MASTER        0    0    0    0    0    0    0    0  147    0  300    0
END
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3D PDB for NP0009865 (Homorapamycin C)

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SMILES for NP0009865 (Homorapamycin C)
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[C@]([H])(C([H])([H])[H])[C@]2([H])OC(=O)[C@@]3([H])N(C(=O)C(=O)[C@]4(O[H])O[C@]([H])(C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])\C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])\C(=C([H])/[C@]([H])(C(=O)C2([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@@]1([H])OC([H])([H])[H]
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INCHI for NP0009865 (Homorapamycin C)
InChI=1S/C52H81NO13/c1-11-38-27-35(6)47(57)48(64-10)46(56)34(5)25-31(2)17-13-12-14-18-32(3)43(62-8)29-39-22-20-36(7)52(61,66-39)49(58)50(59)53-24-16-15-19-40(53)51(60)65-44(30-42(38)55)33(4)26-37-21-23-41(54)45(28-37)63-9/h12-14,17-18,27,31,33-34,36-41,43-45,47-48,54,57,61H,11,15-16,19-26,28-30H2,1-10H3/b14-12-,17-13-,32-18-,35-27-/t31-,33+,34-,36-,37+,38-,39-,40+,41-,43+,44-,45-,47-,48+,52-/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC52H81NO13
Average Mass928.2140 Da
Monoisotopic Mass927.57079 Da
IUPAC Name(1R,9S,12R,15R,16Z,18R,19R,21R,23S,24Z,26Z,28Z,30S,32R,35R)-15-ethyl-1,18-dihydroxy-12-[(2S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-17,21,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
Traditional Name(1R,9S,12R,15R,16Z,18R,19R,21R,23S,24Z,26Z,28Z,30S,32R,35R)-15-ethyl-1,18-dihydroxy-12-[(2S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-17,21,23,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CAS Registry NumberNot Available
SMILES
CC[C@@H]1\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](C[C@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CC1=O)C(C)CC1CC[C@@H](O)[C@@H](C1)OC)OC
InChI Identifier
InChI=1S/C52H81NO13/c1-11-38-27-35(6)47(57)48(64-10)46(56)34(5)25-31(2)17-13-12-14-18-32(3)43(62-8)29-39-22-20-36(7)52(61,66-39)49(58)50(59)53-24-16-15-19-40(53)51(60)65-44(30-42(38)55)33(4)26-37-21-23-41(54)45(28-37)63-9/h12-14,17-18,27,31,33-34,36-41,43-45,47-48,54,57,61H,11,15-16,19-26,28-30H2,1-10H3/b14-12-,17-13-,32-18-,35-27-/t31-,33?,34-,36-,37?,38-,39-,40+,41-,43+,44-,45-,47-,48+,52-/m1/s1
InChI KeySQCWUKMVVKXLTM-PVDLUYFJSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces hygroscopicusNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.04ALOGPS
logP7.9ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)9.96ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area195.43 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity255.26 m³·mol⁻¹ChemAxon
Polarizability103.42 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References