Np mrd loader

Showing NP-Card for Apratoxin D (NP0007727)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2020-12-09 04:31:45 UTC
Updated at2021-07-15 16:58:22 UTC
NP-MRD IDNP0007727
Secondary Accession NumbersNone
Natural Product Identification
Common NameApratoxin D
Provided ByNPAtlasNPAtlas Logo
Description Apratoxin D is found in Lyngbya majuscula, Lyngbya sordida and Lyngbya bouillonii. Apratoxin D was first documented in 2008 (PMID: 18444683).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0007727 (Apratoxin D)


  Mrv1652307012119523D          

137140  0  0  0  0            999 V2000
   -0.2697    7.2908    0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416    6.3565   -0.1503 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3978    4.9694    0.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5115    4.9072    1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466    3.8915   -0.6759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8659    3.8186   -1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554    4.3745   -2.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085    3.1636   -0.9259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969    3.6221   -0.7424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5823    3.1892    0.7224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7584    1.9192    0.8395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0769    1.7922   -0.4542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8090    0.9412   -1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    1.2179   -2.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796    0.1428   -1.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -1.0578   -1.1298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9134   -0.9137   -0.8938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6467   -2.1769   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1141   -0.0982    0.3364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4757    0.2192    0.7939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3993   -0.8743    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3276    1.1089    2.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2300    1.0893   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7775   -2.1911   -0.3938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7724   -1.9425    0.6428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2150   -1.9922    2.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991   -2.9214    0.4725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0510   -4.3272    0.2717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3216   -4.6054    0.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -5.3386    0.9092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7988   -6.0111    2.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434   -4.7670    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -4.4739    0.5180 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -5.0064    0.9894 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3786   -5.1287    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -4.6471   -1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263   -5.4479   -2.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595   -3.4540   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   -3.5835   -2.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569   -2.2075   -0.9010 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -1.3525   -0.5823 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9112   -2.0918   -0.1879 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0522   -1.1840    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9663   -0.7884   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217    0.0497   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2115    0.5373    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2716    1.3855    1.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1647    1.7421    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    0.1357    1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333   -0.7002    1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780   -0.4042   -1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897   -0.9720   -2.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588    0.9872   -1.6195 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233    1.7450   -2.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    1.7972   -0.9238 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7233    2.4740    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    2.7378   -1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    2.4920   -3.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563    3.8771   -1.5783 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241    5.1094   -2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -4.2893    2.2990 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8908   -4.2908    2.9439 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930    6.7644    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    8.2213    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    7.5840    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    6.8589   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577    6.4068   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    4.7418    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    5.6941    2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    3.9541    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    4.9816    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    2.8787   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470    4.6829   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672    2.9737   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    3.9811    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    2.9444    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    2.0673    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798    1.0627    1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614    1.3688   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560   -1.4499   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3533   -0.2964   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6253   -2.1217   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8962   -2.5446    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1565   -3.0325   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5855   -0.5738    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697    0.8930    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9485   -1.3671    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2466   -0.3567    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9960   -1.5675    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3168    1.5502    2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5231    1.8331    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0871    0.3943    2.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5003    1.5176   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7975    1.8851    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9473    0.4904   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572   -2.8333   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6217   -2.8542   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059   -0.9524    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -2.2063    2.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -2.7698    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248   -0.9780    2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242   -2.5537   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -2.7666    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557   -4.5320   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580   -5.3974    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -6.1783    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -6.7172    2.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943   -6.5677    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857   -5.2517    2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445   -6.0597    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898   -5.6238    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -4.9365   -3.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678   -6.4013   -2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147   -5.6615   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -1.8551   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913   -0.7210    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734   -2.7078    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2890   -2.7755   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8505   -1.1565   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    0.3520   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9344    2.4554    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6438    2.2166   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6899    0.8487   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4212    0.5050    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5112   -1.0100    2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7588    2.8163   -2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170    1.2570   -3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9480    1.7659   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    1.1550   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    3.4859   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049    1.9468    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    2.4605    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965    5.6164   -2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    4.8495   -3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    5.6865   -1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807   -3.2720    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   -4.9432    2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  2  0  0  0  0
 41 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 34 61  1  0  0  0  0
 61 62  1  0  0  0  0
 59  5  1  0  0  0  0
 12  8  1  0  0  0  0
 62 32  1  0  0  0  0
 50 43  1  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
  1 65  1  0  0  0  0
  2 66  1  0  0  0  0
  2 67  1  0  0  0  0
  3 68  1  1  0  0  0
  4 69  1  0  0  0  0
  4 70  1  0  0  0  0
  4 71  1  0  0  0  0
  5 72  1  1  0  0  0
  9 73  1  0  0  0  0
  9 74  1  0  0  0  0
 10 75  1  0  0  0  0
 10 76  1  0  0  0  0
 11 77  1  0  0  0  0
 11 78  1  0  0  0  0
 12 79  1  1  0  0  0
 16 80  1  6  0  0  0
 17 81  1  6  0  0  0
 18 82  1  0  0  0  0
 18 83  1  0  0  0  0
 18 84  1  0  0  0  0
 19 85  1  0  0  0  0
 19 86  1  0  0  0  0
 21 87  1  0  0  0  0
 21 88  1  0  0  0  0
 21 89  1  0  0  0  0
 22 90  1  0  0  0  0
 22 91  1  0  0  0  0
 22 92  1  0  0  0  0
 23 93  1  0  0  0  0
 23 94  1  0  0  0  0
 23 95  1  0  0  0  0
 24 96  1  0  0  0  0
 24 97  1  0  0  0  0
 25 98  1  6  0  0  0
 26 99  1  0  0  0  0
 26100  1  0  0  0  0
 26101  1  0  0  0  0
 27102  1  0  0  0  0
 27103  1  0  0  0  0
 28104  1  6  0  0  0
 29105  1  0  0  0  0
 30106  1  6  0  0  0
 31107  1  0  0  0  0
 31108  1  0  0  0  0
 31109  1  0  0  0  0
 34110  1  1  0  0  0
 35111  1  0  0  0  0
 37112  1  0  0  0  0
 37113  1  0  0  0  0
 37114  1  0  0  0  0
 40115  1  0  0  0  0
 41116  1  1  0  0  0
 42117  1  0  0  0  0
 42118  1  0  0  0  0
 44119  1  0  0  0  0
 45120  1  0  0  0  0
 48121  1  0  0  0  0
 48122  1  0  0  0  0
 48123  1  0  0  0  0
 49124  1  0  0  0  0
 50125  1  0  0  0  0
 54126  1  0  0  0  0
 54127  1  0  0  0  0
 54128  1  0  0  0  0
 55129  1  1  0  0  0
 56130  1  0  0  0  0
 56131  1  0  0  0  0
 56132  1  0  0  0  0
 60133  1  0  0  0  0
 60134  1  0  0  0  0
 60135  1  0  0  0  0
 61136  1  0  0  0  0
 61137  1  0  0  0  0
M  END
Download

3D MOL for NP0007727 (Apratoxin D)

     RDKit          3D

137140  0  0  0  0  0  0  0  0999 V2000
   -0.2697    7.2908    0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416    6.3565   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978    4.9694    0.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5115    4.9072    1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466    3.8915   -0.6759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8659    3.8186   -1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554    4.3745   -2.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085    3.1636   -0.9259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969    3.6221   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    3.1892    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    1.9192    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769    1.7922   -0.4542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8090    0.9412   -1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    1.2179   -2.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796    0.1428   -1.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -1.0578   -1.1298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9134   -0.9137   -0.8938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6467   -2.1769   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1141   -0.0982    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4757    0.2192    0.7939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3993   -0.8743    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3276    1.1089    2.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2300    1.0893   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7775   -2.1911   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724   -1.9425    0.6428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2150   -1.9922    2.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991   -2.9214    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510   -4.3272    0.2717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3216   -4.6054    0.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -5.3386    0.9092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7988   -6.0111    2.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434   -4.7670    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -4.4739    0.5180 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -5.0064    0.9894 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3786   -5.1287    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -4.6471   -1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263   -5.4479   -2.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595   -3.4540   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   -3.5835   -2.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569   -2.2075   -0.9010 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -1.3525   -0.5823 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9112   -2.0918   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522   -1.1840    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9663   -0.7884   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217    0.0497   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2115    0.5373    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2716    1.3855    1.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1647    1.7421    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    0.1357    1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333   -0.7002    1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780   -0.4042   -1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897   -0.9720   -2.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588    0.9872   -1.6195 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233    1.7450   -2.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    1.7972   -0.9238 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7233    2.4740    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    2.7378   -1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    2.4920   -3.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563    3.8771   -1.5783 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241    5.1094   -2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -4.2893    2.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -4.2908    2.9439 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930    6.7644    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    8.2213    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    7.5840    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    6.8589   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577    6.4068   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    4.7418    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    5.6941    2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    3.9541    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    4.9816    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    2.8787   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470    4.6829   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672    2.9737   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    3.9811    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    2.9444    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    2.0673    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798    1.0627    1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614    1.3688   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560   -1.4499   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3533   -0.2964   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6253   -2.1217   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8962   -2.5446    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1565   -3.0325   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5855   -0.5738    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697    0.8930    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9485   -1.3671    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2466   -0.3567    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9960   -1.5675    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3168    1.5502    2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5231    1.8331    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0871    0.3943    2.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5003    1.5176   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7975    1.8851    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9473    0.4904   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572   -2.8333   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6217   -2.8542   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059   -0.9524    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -2.2063    2.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -2.7698    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248   -0.9780    2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242   -2.5537   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -2.7666    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557   -4.5320   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580   -5.3974    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -6.1783    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -6.7172    2.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943   -6.5677    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857   -5.2517    2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445   -6.0597    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898   -5.6238    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -4.9365   -3.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678   -6.4013   -2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147   -5.6615   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -1.8551   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913   -0.7210    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734   -2.7078    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2890   -2.7755   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8505   -1.1565   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    0.3520   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9344    2.4554    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6438    2.2166   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6899    0.8487   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4212    0.5050    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5112   -1.0100    2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7588    2.8163   -2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170    1.2570   -3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9480    1.7659   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    1.1550   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    3.4859   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049    1.9468    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    2.4605    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965    5.6164   -2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    4.8495   -3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    5.6865   -1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807   -3.2720    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   -4.9432    2.8979 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 20 19  1  6
 20 21  1  0
 20 22  1  0
 20 23  1  0
 16 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 46 49  1  0
 49 50  2  0
 41 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 34 61  1  0
 61 62  1  0
 59  5  1  0
 12  8  1  0
 62 32  1  0
 50 43  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  0
  2 67  1  0
  3 68  1  1
  4 69  1  0
  4 70  1  0
  4 71  1  0
  5 72  1  1
  9 73  1  0
  9 74  1  0
 10 75  1  0
 10 76  1  0
 11 77  1  0
 11 78  1  0
 12 79  1  1
 16 80  1  6
 17 81  1  6
 18 82  1  0
 18 83  1  0
 18 84  1  0
 19 85  1  0
 19 86  1  0
 21 87  1  0
 21 88  1  0
 21 89  1  0
 22 90  1  0
 22 91  1  0
 22 92  1  0
 23 93  1  0
 23 94  1  0
 23 95  1  0
 24 96  1  0
 24 97  1  0
 25 98  1  6
 26 99  1  0
 26100  1  0
 26101  1  0
 27102  1  0
 27103  1  0
 28104  1  6
 29105  1  0
 30106  1  6
 31107  1  0
 31108  1  0
 31109  1  0
 34110  1  1
 35111  1  0
 37112  1  0
 37113  1  0
 37114  1  0
 40115  1  0
 41116  1  1
 42117  1  0
 42118  1  0
 44119  1  0
 45120  1  0
 48121  1  0
 48122  1  0
 48123  1  0
 49124  1  0
 50125  1  0
 54126  1  0
 54127  1  0
 54128  1  0
 55129  1  1
 56130  1  0
 56131  1  0
 56132  1  0
 60133  1  0
 60134  1  0
 60135  1  0
 61136  1  0
 61137  1  0
M  END
Download

3D SDF for NP0007727 (Apratoxin D)


  Mrv1652307012119523D          

137140  0  0  0  0            999 V2000
   -0.2697    7.2908    0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416    6.3565   -0.1503 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3978    4.9694    0.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5115    4.9072    1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466    3.8915   -0.6759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8659    3.8186   -1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554    4.3745   -2.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085    3.1636   -0.9259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969    3.6221   -0.7424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5823    3.1892    0.7224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7584    1.9192    0.8395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0769    1.7922   -0.4542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8090    0.9412   -1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    1.2179   -2.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796    0.1428   -1.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -1.0578   -1.1298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9134   -0.9137   -0.8938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6467   -2.1769   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1141   -0.0982    0.3364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4757    0.2192    0.7939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3993   -0.8743    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3276    1.1089    2.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2300    1.0893   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7775   -2.1911   -0.3938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7724   -1.9425    0.6428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2150   -1.9922    2.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991   -2.9214    0.4725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0510   -4.3272    0.2717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3216   -4.6054    0.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -5.3386    0.9092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7988   -6.0111    2.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434   -4.7670    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -4.4739    0.5180 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -5.0064    0.9894 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3786   -5.1287    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -4.6471   -1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263   -5.4479   -2.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595   -3.4540   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   -3.5835   -2.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569   -2.2075   -0.9010 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -1.3525   -0.5823 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9112   -2.0918   -0.1879 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0522   -1.1840    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9663   -0.7884   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217    0.0497   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2115    0.5373    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2716    1.3855    1.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1647    1.7421    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    0.1357    1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333   -0.7002    1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780   -0.4042   -1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897   -0.9720   -2.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588    0.9872   -1.6195 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233    1.7450   -2.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    1.7972   -0.9238 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7233    2.4740    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    2.7378   -1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    2.4920   -3.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563    3.8771   -1.5783 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241    5.1094   -2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -4.2893    2.2990 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8908   -4.2908    2.9439 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930    6.7644    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    8.2213    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    7.5840    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    6.8589   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577    6.4068   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    4.7418    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    5.6941    2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    3.9541    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    4.9816    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    2.8787   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470    4.6829   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672    2.9737   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    3.9811    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    2.9444    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    2.0673    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798    1.0627    1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614    1.3688   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560   -1.4499   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3533   -0.2964   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6253   -2.1217   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8962   -2.5446    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1565   -3.0325   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5855   -0.5738    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697    0.8930    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9485   -1.3671    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2466   -0.3567    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9960   -1.5675    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3168    1.5502    2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5231    1.8331    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0871    0.3943    2.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5003    1.5176   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7975    1.8851    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9473    0.4904   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572   -2.8333   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6217   -2.8542   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059   -0.9524    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -2.2063    2.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -2.7698    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248   -0.9780    2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242   -2.5537   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -2.7666    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557   -4.5320   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580   -5.3974    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -6.1783    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -6.7172    2.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943   -6.5677    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857   -5.2517    2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445   -6.0597    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898   -5.6238    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -4.9365   -3.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678   -6.4013   -2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147   -5.6615   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -1.8551   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913   -0.7210    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734   -2.7078    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2890   -2.7755   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8505   -1.1565   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    0.3520   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9344    2.4554    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6438    2.2166   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6899    0.8487   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4212    0.5050    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5112   -1.0100    2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7588    2.8163   -2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170    1.2570   -3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9480    1.7659   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    1.1550   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    3.4859   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049    1.9468    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    2.4605    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965    5.6164   -2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    4.8495   -3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    5.6865   -1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807   -3.2720    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   -4.9432    2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  2  0  0  0  0
 41 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 34 61  1  0  0  0  0
 61 62  1  0  0  0  0
 59  5  1  0  0  0  0
 12  8  1  0  0  0  0
 62 32  1  0  0  0  0
 50 43  1  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
  1 65  1  0  0  0  0
  2 66  1  0  0  0  0
  2 67  1  0  0  0  0
  3 68  1  1  0  0  0
  4 69  1  0  0  0  0
  4 70  1  0  0  0  0
  4 71  1  0  0  0  0
  5 72  1  1  0  0  0
  9 73  1  0  0  0  0
  9 74  1  0  0  0  0
 10 75  1  0  0  0  0
 10 76  1  0  0  0  0
 11 77  1  0  0  0  0
 11 78  1  0  0  0  0
 12 79  1  1  0  0  0
 16 80  1  6  0  0  0
 17 81  1  6  0  0  0
 18 82  1  0  0  0  0
 18 83  1  0  0  0  0
 18 84  1  0  0  0  0
 19 85  1  0  0  0  0
 19 86  1  0  0  0  0
 21 87  1  0  0  0  0
 21 88  1  0  0  0  0
 21 89  1  0  0  0  0
 22 90  1  0  0  0  0
 22 91  1  0  0  0  0
 22 92  1  0  0  0  0
 23 93  1  0  0  0  0
 23 94  1  0  0  0  0
 23 95  1  0  0  0  0
 24 96  1  0  0  0  0
 24 97  1  0  0  0  0
 25 98  1  6  0  0  0
 26 99  1  0  0  0  0
 26100  1  0  0  0  0
 26101  1  0  0  0  0
 27102  1  0  0  0  0
 27103  1  0  0  0  0
 28104  1  6  0  0  0
 29105  1  0  0  0  0
 30106  1  6  0  0  0
 31107  1  0  0  0  0
 31108  1  0  0  0  0
 31109  1  0  0  0  0
 34110  1  1  0  0  0
 35111  1  0  0  0  0
 37112  1  0  0  0  0
 37113  1  0  0  0  0
 37114  1  0  0  0  0
 40115  1  0  0  0  0
 41116  1  1  0  0  0
 42117  1  0  0  0  0
 42118  1  0  0  0  0
 44119  1  0  0  0  0
 45120  1  0  0  0  0
 48121  1  0  0  0  0
 48122  1  0  0  0  0
 48123  1  0  0  0  0
 49124  1  0  0  0  0
 50125  1  0  0  0  0
 54126  1  0  0  0  0
 54127  1  0  0  0  0
 54128  1  0  0  0  0
 55129  1  1  0  0  0
 56130  1  0  0  0  0
 56131  1  0  0  0  0
 56132  1  0  0  0  0
 60133  1  0  0  0  0
 60134  1  0  0  0  0
 60135  1  0  0  0  0
 61136  1  0  0  0  0
 61137  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007727

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)\C(=C([H])/[C@]3([H])N=C(SC3([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H75N5O8S/c1-14-29(3)41-46(58)53-21-15-16-38(53)47(59)61-40(31(5)26-48(8,9)10)23-28(2)22-39(54)32(6)43-49-35(27-62-43)24-30(4)42(55)50-37(25-34-17-19-36(60-13)20-18-34)45(57)51(11)33(7)44(56)52(41)12/h17-20,24,28-29,31-33,35,37-41,54H,14-16,21-23,25-27H2,1-13H3,(H,50,55)/b30-24-/t28-,29-,31-,32-,33-,35-,37-,38-,39-,40-,41-/m0/s1

> <INCHI_KEY>
OFUDGDJEKOUEKG-MHWXGMJPSA-N

> <FORMULA>
C48H75N5O8S

> <MOLECULAR_WEIGHT>
882.22

> <EXACT_MASS>
881.533635569

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
98.95648739257406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,5S,7S,10S,16S,19S,22S,25Z,27S)-16-[(2S)-butan-2-yl]-7-[(2S)-4,4-dimethylpentan-2-yl]-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0^{10,14}]triaconta-1(30),25-diene-9,15,18,21,24-pentone

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
6.5857426416666645

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.810968030656024

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.904885274687445

> <JCHEM_PKA_STRONGEST_BASIC>
3.8836414958507195

> <JCHEM_POLAR_SURFACE_AREA>
158.15000000000003

> <JCHEM_REFRACTIVITY>
244.4991

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,5S,7S,10S,16S,19S,22S,25Z,27S)-16-[(2S)-butan-2-yl]-7-[(2S)-4,4-dimethylpentan-2-yl]-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0^{10,14}]triaconta-1(30),25-diene-9,15,18,21,24-pentone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0007727 (Apratoxin D)

     RDKit          3D

137140  0  0  0  0  0  0  0  0999 V2000
   -0.2697    7.2908    0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416    6.3565   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978    4.9694    0.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5115    4.9072    1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466    3.8915   -0.6759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8659    3.8186   -1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554    4.3745   -2.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085    3.1636   -0.9259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969    3.6221   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    3.1892    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    1.9192    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769    1.7922   -0.4542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8090    0.9412   -1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    1.2179   -2.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796    0.1428   -1.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -1.0578   -1.1298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9134   -0.9137   -0.8938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6467   -2.1769   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1141   -0.0982    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4757    0.2192    0.7939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3993   -0.8743    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3276    1.1089    2.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2300    1.0893   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7775   -2.1911   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724   -1.9425    0.6428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2150   -1.9922    2.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991   -2.9214    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510   -4.3272    0.2717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3216   -4.6054    0.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -5.3386    0.9092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7988   -6.0111    2.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434   -4.7670    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -4.4739    0.5180 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -5.0064    0.9894 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3786   -5.1287    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -4.6471   -1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263   -5.4479   -2.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595   -3.4540   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   -3.5835   -2.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569   -2.2075   -0.9010 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -1.3525   -0.5823 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9112   -2.0918   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522   -1.1840    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9663   -0.7884   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217    0.0497   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2115    0.5373    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2716    1.3855    1.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1647    1.7421    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    0.1357    1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333   -0.7002    1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780   -0.4042   -1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897   -0.9720   -2.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588    0.9872   -1.6195 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233    1.7450   -2.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    1.7972   -0.9238 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7233    2.4740    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    2.7378   -1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    2.4920   -3.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563    3.8771   -1.5783 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241    5.1094   -2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -4.2893    2.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -4.2908    2.9439 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930    6.7644    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    8.2213    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    7.5840    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    6.8589   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577    6.4068   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    4.7418    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    5.6941    2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    3.9541    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    4.9816    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    2.8787   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470    4.6829   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672    2.9737   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    3.9811    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    2.9444    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    2.0673    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798    1.0627    1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614    1.3688   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560   -1.4499   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3533   -0.2964   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6253   -2.1217   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8962   -2.5446    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1565   -3.0325   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5855   -0.5738    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697    0.8930    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9485   -1.3671    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2466   -0.3567    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9960   -1.5675    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3168    1.5502    2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5231    1.8331    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0871    0.3943    2.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5003    1.5176   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7975    1.8851    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9473    0.4904   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572   -2.8333   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6217   -2.8542   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059   -0.9524    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -2.2063    2.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -2.7698    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248   -0.9780    2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242   -2.5537   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -2.7666    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557   -4.5320   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580   -5.3974    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -6.1783    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -6.7172    2.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943   -6.5677    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857   -5.2517    2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445   -6.0597    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898   -5.6238    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -4.9365   -3.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678   -6.4013   -2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147   -5.6615   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -1.8551   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913   -0.7210    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734   -2.7078    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2890   -2.7755   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8505   -1.1565   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    0.3520   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9344    2.4554    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6438    2.2166   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6899    0.8487   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4212    0.5050    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5112   -1.0100    2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7588    2.8163   -2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170    1.2570   -3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9480    1.7659   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    1.1550   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    3.4859   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049    1.9468    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    2.4605    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965    5.6164   -2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    4.8495   -3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    5.6865   -1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807   -3.2720    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   -4.9432    2.8979 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 20 19  1  6
 20 21  1  0
 20 22  1  0
 20 23  1  0
 16 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 46 49  1  0
 49 50  2  0
 41 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 34 61  1  0
 61 62  1  0
 59  5  1  0
 12  8  1  0
 62 32  1  0
 50 43  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  0
  2 67  1  0
  3 68  1  1
  4 69  1  0
  4 70  1  0
  4 71  1  0
  5 72  1  1
  9 73  1  0
  9 74  1  0
 10 75  1  0
 10 76  1  0
 11 77  1  0
 11 78  1  0
 12 79  1  1
 16 80  1  6
 17 81  1  6
 18 82  1  0
 18 83  1  0
 18 84  1  0
 19 85  1  0
 19 86  1  0
 21 87  1  0
 21 88  1  0
 21 89  1  0
 22 90  1  0
 22 91  1  0
 22 92  1  0
 23 93  1  0
 23 94  1  0
 23 95  1  0
 24 96  1  0
 24 97  1  0
 25 98  1  6
 26 99  1  0
 26100  1  0
 26101  1  0
 27102  1  0
 27103  1  0
 28104  1  6
 29105  1  0
 30106  1  6
 31107  1  0
 31108  1  0
 31109  1  0
 34110  1  1
 35111  1  0
 37112  1  0
 37113  1  0
 37114  1  0
 40115  1  0
 41116  1  1
 42117  1  0
 42118  1  0
 44119  1  0
 45120  1  0
 48121  1  0
 48122  1  0
 48123  1  0
 49124  1  0
 50125  1  0
 54126  1  0
 54127  1  0
 54128  1  0
 55129  1  1
 56130  1  0
 56131  1  0
 56132  1  0
 60133  1  0
 60134  1  0
 60135  1  0
 61136  1  0
 61137  1  0
M  END
Download

PDB for NP0007727 (Apratoxin D)

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      -0.270   7.291   0.992  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.142   6.356  -0.150  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.398   4.969   0.348  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.512   4.907   1.358  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.447   3.892  -0.676  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.866   3.819  -1.432  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.955   4.375  -2.584  0.00  0.00           O+0
HETATM    8  N   UNK     0      -2.009   3.164  -0.926  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.397   3.622  -0.742  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.582   3.189   0.722  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.758   1.919   0.840  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.077   1.792  -0.454  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.809   0.941  -1.482  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.247   1.218  -2.618  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.780   0.143  -1.164  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.397  -1.058  -1.130  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.913  -0.914  -0.894  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.647  -2.177  -0.846  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.114  -0.098   0.336  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.476   0.219   0.794  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.399  -0.874   1.169  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.328   1.109   2.034  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.230   1.089  -0.232  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.777  -2.191  -0.394  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.772  -1.942   0.643  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.215  -1.992   2.063  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.599  -2.921   0.473  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.051  -4.327   0.272  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.322  -4.605   0.738  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.123  -5.339   0.909  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.799  -6.011   2.112  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.143  -4.767   1.364  0.00  0.00           C+0
HETATM   33  N   UNK     0       1.076  -4.474   0.518  0.00  0.00           N+0
HETATM   34  C   UNK     0       2.294  -5.006   0.989  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.379  -5.129   0.052  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.293  -4.647  -1.202  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.026  -5.448  -2.240  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.559  -3.454  -1.553  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.817  -3.583  -2.614  0.00  0.00           O+0
HETATM   40  N   UNK     0       2.557  -2.208  -0.901  0.00  0.00           N+0
HETATM   41  C   UNK     0       3.664  -1.353  -0.582  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.911  -2.092  -0.188  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.052  -1.184   0.142  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.966  -0.788  -0.809  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.022   0.050  -0.520  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.211   0.537   0.758  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.272   1.385   1.071  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.165   1.742   0.033  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.291   0.136   1.703  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.233  -0.700   1.429  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.978  -0.404  -1.692  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.290  -0.972  -2.797  0.00  0.00           O+0
HETATM   53  N   UNK     0       3.959   0.987  -1.619  0.00  0.00           N+0
HETATM   54  C   UNK     0       5.023   1.745  -2.290  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.959   1.797  -0.924  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.723   2.474   0.196  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.360   2.738  -1.893  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.594   2.492  -3.139  0.00  0.00           O+0
HETATM   59  N   UNK     0       1.556   3.877  -1.578  0.00  0.00           N+0
HETATM   60  C   UNK     0       1.924   5.109  -2.290  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.628  -4.289   2.299  0.00  0.00           C+0
HETATM   62  S   UNK     0       0.891  -4.291   2.944  0.00  0.00           S+0
HETATM   63  H   UNK     0      -0.293   6.764   1.968  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.312   8.221   1.018  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.320   7.584   0.799  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.033   6.859  -0.590  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.658   6.407  -0.908  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.536   4.742   0.988  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.419   5.694   2.137  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.522   3.954   1.922  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.464   4.982   0.805  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.457   2.879  -0.148  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.547   4.683  -0.861  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.067   2.974  -1.351  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.201   3.981   1.397  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.619   2.944   0.964  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.988   2.067   1.629  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.380   1.063   1.159  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.061   1.369  -0.293  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.456  -1.450  -2.207  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.353  -0.296  -1.734  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.625  -2.122  -1.385  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.896  -2.545   0.163  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.157  -3.033  -1.384  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.585  -0.574   1.232  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.570   0.893   0.258  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.948  -1.367   0.360  0.00  0.00           H+0
HETATM   88  H   UNK     0      -9.247  -0.357   1.759  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.996  -1.567   1.950  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.317   1.550   2.263  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.523   1.833   1.905  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.087   0.394   2.865  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.500   1.518  -0.965  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.797   1.885   0.278  0.00  0.00           H+0
HETATM   95  H   UNK     0      -8.947   0.490  -0.823  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.257  -2.833  -1.146  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.622  -2.854  -0.070  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.306  -0.952   0.480  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.295  -2.206   2.680  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.930  -2.770   2.307  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.525  -0.978   2.381  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.024  -2.554  -0.402  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.956  -2.767   1.363  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.056  -4.532  -0.833  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.658  -5.397   0.215  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.891  -6.178   0.211  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.049  -6.717   2.519  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.694  -6.568   1.805  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.986  -5.252   2.888  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.045  -6.060   1.335  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.290  -5.624   0.368  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.159  -4.936  -3.189  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.468  -6.401  -2.478  0.00  0.00           H+0
HETATM  114  H   UNK     0       5.015  -5.662  -1.814  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.601  -1.855  -0.616  0.00  0.00           H+0
HETATM  116  H   UNK     0       3.391  -0.721   0.289  0.00  0.00           H+0
HETATM  117  H   UNK     0       4.773  -2.708   0.724  0.00  0.00           H+0
HETATM  118  H   UNK     0       5.289  -2.776  -0.967  0.00  0.00           H+0
HETATM  119  H   UNK     0       6.851  -1.157  -1.840  0.00  0.00           H+0
HETATM  120  H   UNK     0       8.739   0.352  -1.292  0.00  0.00           H+0
HETATM  121  H   UNK     0      10.934   2.455   0.377  0.00  0.00           H+0
HETATM  122  H   UNK     0       9.644   2.217  -0.830  0.00  0.00           H+0
HETATM  123  H   UNK     0      10.690   0.849  -0.378  0.00  0.00           H+0
HETATM  124  H   UNK     0       7.421   0.505   2.708  0.00  0.00           H+0
HETATM  125  H   UNK     0       5.511  -1.010   2.188  0.00  0.00           H+0
HETATM  126  H   UNK     0       4.759   2.816  -2.418  0.00  0.00           H+0
HETATM  127  H   UNK     0       5.317   1.257  -3.230  0.00  0.00           H+0
HETATM  128  H   UNK     0       5.948   1.766  -1.642  0.00  0.00           H+0
HETATM  129  H   UNK     0       2.198   1.155  -0.434  0.00  0.00           H+0
HETATM  130  H   UNK     0       4.054   3.486  -0.149  0.00  0.00           H+0
HETATM  131  H   UNK     0       4.705   1.947   0.398  0.00  0.00           H+0
HETATM  132  H   UNK     0       3.187   2.461   1.143  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.997   5.616  -2.564  0.00  0.00           H+0
HETATM  134  H   UNK     0       2.398   4.849  -3.294  0.00  0.00           H+0
HETATM  135  H   UNK     0       2.687   5.686  -1.776  0.00  0.00           H+0
HETATM  136  H   UNK     0       2.981  -3.272   2.170  0.00  0.00           H+0
HETATM  137  H   UNK     0       3.262  -4.943   2.898  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    1    3   66   67                                             
CONECT    3    2    4    5   68                                             
CONECT    4    3   69   70   71                                             
CONECT    5    3    6   59   72                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10   73   74                                             
CONECT   10    9   11   75   76                                             
CONECT   11   10   12   77   78                                             
CONECT   12   11   13    8   79                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   24   80                                             
CONECT   17   16   18   19   81                                             
CONECT   18   17   82   83   84                                             
CONECT   19   17   20   85   86                                             
CONECT   20   19   21   22   23                                             
CONECT   21   20   87   88   89                                             
CONECT   22   20   90   91   92                                             
CONECT   23   20   93   94   95                                             
CONECT   24   16   25   96   97                                             
CONECT   25   24   26   27   98                                             
CONECT   26   25   99  100  101                                             
CONECT   27   25   28  102  103                                             
CONECT   28   27   29   30  104                                             
CONECT   29   28  105                                                       
CONECT   30   28   31   32  106                                             
CONECT   31   30  107  108  109                                             
CONECT   32   30   33   62                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   61  110                                             
CONECT   35   34   36  111                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36  112  113  114                                             
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41  115                                                  
CONECT   41   40   42   51  116                                             
CONECT   42   41   43  117  118                                             
CONECT   43   42   44   50                                                  
CONECT   44   43   45  119                                                  
CONECT   45   44   46  120                                                  
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47  121  122  123                                             
CONECT   49   46   50  124                                                  
CONECT   50   49   43  125                                                  
CONECT   51   41   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53  126  127  128                                             
CONECT   55   53   56   57  129                                             
CONECT   56   55  130  131  132                                             
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60    5                                                  
CONECT   60   59  133  134  135                                             
CONECT   61   34   62  136  137                                             
CONECT   62   61   32                                                       
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    2                                                            
CONECT   67    2                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    4                                                            
CONECT   71    4                                                            
CONECT   72    5                                                            
CONECT   73    9                                                            
CONECT   74    9                                                            
CONECT   75   10                                                            
CONECT   76   10                                                            
CONECT   77   11                                                            
CONECT   78   11                                                            
CONECT   79   12                                                            
CONECT   80   16                                                            
CONECT   81   17                                                            
CONECT   82   18                                                            
CONECT   83   18                                                            
CONECT   84   18                                                            
CONECT   85   19                                                            
CONECT   86   19                                                            
CONECT   87   21                                                            
CONECT   88   21                                                            
CONECT   89   21                                                            
CONECT   90   22                                                            
CONECT   91   22                                                            
CONECT   92   22                                                            
CONECT   93   23                                                            
CONECT   94   23                                                            
CONECT   95   23                                                            
CONECT   96   24                                                            
CONECT   97   24                                                            
CONECT   98   25                                                            
CONECT   99   26                                                            
CONECT  100   26                                                            
CONECT  101   26                                                            
CONECT  102   27                                                            
CONECT  103   27                                                            
CONECT  104   28                                                            
CONECT  105   29                                                            
CONECT  106   30                                                            
CONECT  107   31                                                            
CONECT  108   31                                                            
CONECT  109   31                                                            
CONECT  110   34                                                            
CONECT  111   35                                                            
CONECT  112   37                                                            
CONECT  113   37                                                            
CONECT  114   37                                                            
CONECT  115   40                                                            
CONECT  116   41                                                            
CONECT  117   42                                                            
CONECT  118   42                                                            
CONECT  119   44                                                            
CONECT  120   45                                                            
CONECT  121   48                                                            
CONECT  122   48                                                            
CONECT  123   48                                                            
CONECT  124   49                                                            
CONECT  125   50                                                            
CONECT  126   54                                                            
CONECT  127   54                                                            
CONECT  128   54                                                            
CONECT  129   55                                                            
CONECT  130   56                                                            
CONECT  131   56                                                            
CONECT  132   56                                                            
CONECT  133   60                                                            
CONECT  134   60                                                            
CONECT  135   60                                                            
CONECT  136   61                                                            
CONECT  137   61                                                            
MASTER        0    0    0    0    0    0    0    0  137    0  280    0
END
Download

3D PDB for NP0007727 (Apratoxin D)

Download
SMILES for NP0007727 (Apratoxin D)
[H]O[C@@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)\C(=C([H])/[C@]3([H])N=C(SC3([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
Download
INCHI for NP0007727 (Apratoxin D)
InChI=1S/C48H75N5O8S/c1-14-29(3)41-46(58)53-21-15-16-38(53)47(59)61-40(31(5)26-48(8,9)10)23-28(2)22-39(54)32(6)43-49-35(27-62-43)24-30(4)42(55)50-37(25-34-17-19-36(60-13)20-18-34)45(57)51(11)33(7)44(56)52(41)12/h17-20,24,28-29,31-33,35,37-41,54H,14-16,21-23,25-27H2,1-13H3,(H,50,55)/b30-24-/t28-,29-,31-,32-,33-,35-,37-,38-,39-,40-,41-/m0/s1
Download
View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC48H75N5O8S
Average Mass882.2200 Da
Monoisotopic Mass881.53364 Da
IUPAC Name(2S,3S,5S,7S,10S,16S,19S,22S,25Z,27S)-16-[(2S)-butan-2-yl]-7-[(2S)-4,4-dimethylpentan-2-yl]-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0^{10,14}]triaconta-1(30),25-diene-9,15,18,21,24-pentone
Traditional Name(2S,3S,5S,7S,10S,16S,19S,22S,25Z,27S)-16-[(2S)-butan-2-yl]-7-[(2S)-4,4-dimethylpentan-2-yl]-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0^{10,14}]triaconta-1(30),25-diene-9,15,18,21,24-pentone
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)\C(C)=C/[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCN2C1=O)[C@@H](C)CC(C)(C)C
InChI Identifier
InChI=1S/C48H75N5O8S/c1-14-29(3)41-46(58)53-21-15-16-38(53)47(59)61-40(31(5)26-48(8,9)10)23-28(2)22-39(54)32(6)43-49-35(27-62-43)24-30(4)42(55)50-37(25-34-17-19-36(60-13)20-18-34)45(57)51(11)33(7)44(56)52(41)12/h17-20,24,28-29,31-33,35,37-41,54H,14-16,21-23,25-27H2,1-13H3,(H,50,55)/b30-24-/t28-,29-,31-,32-,33-,35-,37-,38-,39-,40-,41-/m0/s1
InChI KeyOFUDGDJEKOUEKG-MHWXGMJPSA-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
Lyngbya majusculaNPAtlas
Lyngbya sordida-
Moorea bouillonii-
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
logP5.44ALOGPS
logP6.59ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)12.9ChemAxon
pKa (Strongest Basic)3.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area158.15 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity244.5 m³·mol⁻¹ChemAxon
Polarizability98.96 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Gutierrez M, Suyama TL, Engene N, Wingerd JS, Matainaho T, Gerwick WH: Apratoxin D, a potent cytotoxic cyclodepsipeptide from papua new guinea collections of the marine cyanobacteria Lyngbya majuscula and Lyngbya sordida. J Nat Prod. 2008 Jun;71(6):1099-103. doi: 10.1021/np800121a. Epub 2008 Apr 30. [PubMed:18444683  ]