NP-MRD: Showing NP-Card for WS-7338 D (NP0004746)

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Record Information

Version

2.0

Created at

2020-12-09 02:09:55 UTC

Updated at

2021-07-15 16:50:03 UTC

NP-MRD ID

NP0004746

Secondary Accession Numbers

None

Natural Product Identification

Common Name

WS-7338 D

Provided By

NPAtlas

Description

WS-7338 D is found in Streptomyces. Based on a literature review very few articles have been published on 3-[(2R,5S,8S,11R,14S)-3,6,9,12,15-pentahydroxy-14-[(1H-indol-3-yl)methyl]-5-methyl-8,11-bis(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117543D          

 82 84  0  0  0  0            999 V2000
   -5.3679   -0.1694    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8690   -0.2216    1.3680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4833   -1.5799    1.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413   -0.1015    0.0176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4730    1.1551   -0.6327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    2.3261   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247    3.0121   -1.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313    2.8125    0.6604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0909    3.5393    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    3.7116    0.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    3.3671    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902    4.2158    0.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    2.0477    0.0035 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2794    2.2252   -0.7126 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2593    2.9999   -1.9701 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8099    4.3876   -1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057    4.6594   -2.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    5.4849   -1.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.1960    1.1711 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -0.0820    1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -0.2564    2.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -1.2560    0.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7919   -2.2080    0.6792 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1028   -1.6120    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770   -1.7174   -0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373   -1.0363   -0.7865 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475   -0.4808    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231    0.2973    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331    0.7642    2.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    0.3941    2.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3812    2.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9190   -0.8310    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -0.9786   -0.8389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -1.2102   -1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -0.1731   -2.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557   -2.4120   -1.7728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8680   -3.7159   -1.4628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8849   -4.8330   -1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -3.9765   -2.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414   -2.3847   -1.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203   -1.2644   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8360   -1.1763   -1.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7835    0.1516    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6960    0.5738    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7824   -1.1863    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842    0.5240    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130   -2.0151    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -2.3139    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809   -1.5289    2.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -0.1741    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730    1.1744   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    1.9367    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    3.8396    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887    2.9117    2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754    4.4886    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766    4.6926    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913    1.5698   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941    2.7259    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463    1.2180   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    2.4893   -2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    3.0244   -2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    6.1870   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    1.6659    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -1.8720    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   -3.1104    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -2.6140    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -2.2611   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -0.9614   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9125    0.5829    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    1.3805    2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7063    0.7494    4.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398   -0.6354    3.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -0.5375   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -2.4876   -2.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037   -3.8506   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -5.7590   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -4.5331   -2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -5.1199   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -4.2186   -3.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -3.0954   -2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -4.8340   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771   -3.3151   -0.9703 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
  2  4  1  0  0  0  0
  4  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41  4  1  0  0  0  0
 32 24  1  0  0  0  0
 32 27  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  1  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  1  0  0  0
  5 51  1  0  0  0  0
  8 52  1  1  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 56  1  0  0  0  0
 13 57  1  6  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 63  1  0  0  0  0
 22 64  1  1  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 33 73  1  0  0  0  0
 36 74  1  6  0  0  0
 37 75  1  1  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 40 82  1  0  0  0  0
M  END

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
   -5.3679   -0.1694    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8690   -0.2216    1.3680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4833   -1.5799    1.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413   -0.1015    0.0176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4730    1.1551   -0.6327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    2.3261   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247    3.0121   -1.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313    2.8125    0.6604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0909    3.5393    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    3.7116    0.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    3.3671    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902    4.2158    0.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    2.0477    0.0035 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2794    2.2252   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    2.9999   -1.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    4.3876   -1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057    4.6594   -2.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    5.4849   -1.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.1960    1.1711 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -0.0820    1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -0.2564    2.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -1.2560    0.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7919   -2.2080    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028   -1.6120    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770   -1.7174   -0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373   -1.0363   -0.7865 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475   -0.4808    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231    0.2973    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331    0.7642    2.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    0.3941    2.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3812    2.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9190   -0.8310    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -0.9786   -0.8389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -1.2102   -1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -0.1731   -2.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557   -2.4120   -1.7728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8680   -3.7159   -1.4628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8849   -4.8330   -1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -3.9765   -2.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414   -2.3847   -1.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203   -1.2644   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8360   -1.1763   -1.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7835    0.1516    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6960    0.5738    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7824   -1.1863    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842    0.5240    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130   -2.0151    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -2.3139    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809   -1.5289    2.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -0.1741    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730    1.1744   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    1.9367    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4887    2.9117    2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754    4.4886    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766    4.6926    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913    1.5698   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941    2.7259    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463    1.2180   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    2.4893   -2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    3.0244   -2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    6.1870   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    1.6659    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -1.8720    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   -3.1104    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -2.6140    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -2.2611   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -0.9614   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9125    0.5829    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    1.3805    2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7063    0.7494    4.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398   -0.6354    3.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -0.5375   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -2.4876   -2.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037   -3.8506   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -5.7590   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -4.5331   -2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -5.1199   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -4.2186   -3.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -3.0954   -2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -4.8340   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771   -3.3151   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 22 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 36 40  1  0
 40 41  1  0
 41 42  2  0
 41  4  1  0
 32 24  1  0
 32 27  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  1
  5 51  1  0
  8 52  1  1
  9 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 13 57  1  6
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 18 62  1  0
 19 63  1  0
 22 64  1  1
 23 65  1  0
 23 66  1  0
 25 67  1  0
 26 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 33 73  1  0
 36 74  1  6
 37 75  1  1
 38 76  1  0
 38 77  1  0
 38 78  1  0
 39 79  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  0
M  END


  Mrv1652307012117543D          

 82 84  0  0  0  0            999 V2000
   -5.3679   -0.1694    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8690   -0.2216    1.3680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4833   -1.5799    1.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413   -0.1015    0.0176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4730    1.1551   -0.6327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    2.3261   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247    3.0121   -1.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313    2.8125    0.6604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0909    3.5393    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    3.7116    0.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    3.3671    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902    4.2158    0.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    2.0477    0.0035 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2794    2.2252   -0.7126 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2593    2.9999   -1.9701 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8099    4.3876   -1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057    4.6594   -2.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    5.4849   -1.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.1960    1.1711 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -0.0820    1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -0.2564    2.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -1.2560    0.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7919   -2.2080    0.6792 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1028   -1.6120    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770   -1.7174   -0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373   -1.0363   -0.7865 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475   -0.4808    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231    0.2973    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331    0.7642    2.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    0.3941    2.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3812    2.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9190   -0.8310    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -0.9786   -0.8389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -1.2102   -1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -0.1731   -2.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557   -2.4120   -1.7728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8680   -3.7159   -1.4628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8849   -4.8330   -1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -3.9765   -2.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414   -2.3847   -1.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203   -1.2644   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8360   -1.1763   -1.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7835    0.1516    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6960    0.5738    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7824   -1.1863    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842    0.5240    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130   -2.0151    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -2.3139    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809   -1.5289    2.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -0.1741    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730    1.1744   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    1.9367    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    3.8396    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887    2.9117    2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754    4.4886    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766    4.6926    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913    1.5698   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941    2.7259    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463    1.2180   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    2.4893   -2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    3.0244   -2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    6.1870   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    1.6659    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -1.8720    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   -3.1104    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -2.6140    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -2.2611   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -0.9614   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9125    0.5829    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    1.3805    2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7063    0.7494    4.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398   -0.6354    3.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -0.5375   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -2.4876   -2.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037   -3.8506   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -5.7590   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -4.5331   -2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -5.1199   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -4.2186   -3.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -3.0954   -2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -4.8340   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771   -3.3151   -0.9703 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
  2  4  1  0  0  0  0
  4  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41  4  1  0  0  0  0
 32 24  1  0  0  0  0
 32 27  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  1  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  1  0  0  0
  5 51  1  0  0  0  0
  8 52  1  1  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 56  1  0  0  0  0
 13 57  1  6  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 63  1  0  0  0  0
 22 64  1  1  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 33 73  1  0  0  0  0
 36 74  1  6  0  0  0
 37 75  1  1  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 40 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004746

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C29H40N6O7/c1-14(2)23-28(41)33-21(12-17-13-30-19-9-7-6-8-18(17)19)27(40)32-20(10-11-22(36)37)26(39)31-16(5)25(38)34-24(15(3)4)29(42)35-23/h6-9,13-16,20-21,23-24,30H,10-12H2,1-5H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,35,42)(H,36,37)/t16-,20+,21-,23+,24-/m0/s1

> <INCHI_KEY>
DSYDICXVMGUOGE-UWLAMGOFSA-N

> <FORMULA>
C29H40N6O7

> <MOLECULAR_WEIGHT>
584.674

> <EXACT_MASS>
584.295847652

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.56597698086081

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2R,5S,8S,11R,14S)-14-[(1H-indol-3-yl)methyl]-5-methyl-3,6,9,12,15-pentaoxo-8,11-bis(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadecan-2-yl]propanoic acid

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.4943331116666666

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.598159117656

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.068630909376761

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3733554820634066

> <JCHEM_POLAR_SURFACE_AREA>
198.59

> <JCHEM_REFRACTIVITY>
150.97410000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2R,5S,8S,11R,14S)-14-(1H-indol-3-ylmethyl)-8,11-diisopropyl-5-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
   -5.3679   -0.1694    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8690   -0.2216    1.3680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4833   -1.5799    1.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413   -0.1015    0.0176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4730    1.1551   -0.6327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    2.3261   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247    3.0121   -1.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313    2.8125    0.6604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0909    3.5393    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    3.7116    0.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    3.3671    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902    4.2158    0.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    2.0477    0.0035 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2794    2.2252   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    2.9999   -1.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    4.3876   -1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057    4.6594   -2.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    5.4849   -1.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.1960    1.1711 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -0.0820    1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -0.2564    2.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -1.2560    0.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7919   -2.2080    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028   -1.6120    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770   -1.7174   -0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0475   -0.4808    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231    0.2973    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331    0.7642    2.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    0.3941    2.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3812    2.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9190   -0.8310    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -0.9786   -0.8389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -1.2102   -1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -0.1731   -2.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557   -2.4120   -1.7728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8680   -3.7159   -1.4628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8849   -4.8330   -1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -3.9765   -2.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414   -2.3847   -1.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203   -1.2644   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8360   -1.1763   -1.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7835    0.1516    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6960    0.5738    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7824   -1.1863    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842    0.5240    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130   -2.0151    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -2.3139    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809   -1.5289    2.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -0.1741    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730    1.1744   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    1.9367    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    3.8396    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887    2.9117    2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754    4.4886    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766    4.6926    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913    1.5698   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941    2.7259    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463    1.2180   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    2.4893   -2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    3.0244   -2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    6.1870   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    1.6659    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -1.8720    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   -3.1104    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -2.6140    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -2.2611   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -0.9614   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9125    0.5829    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    1.3805    2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7063    0.7494    4.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398   -0.6354    3.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -0.5375   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -2.4876   -2.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037   -3.8506   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -5.7590   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -4.5331   -2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -5.1199   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -4.2186   -3.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -3.0954   -2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -4.8340   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771   -3.3151   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 22 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 36 40  1  0
 40 41  1  0
 41 42  2  0
 41  4  1  0
 32 24  1  0
 32 27  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  1
  5 51  1  0
  8 52  1  1
  9 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 13 57  1  6
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 18 62  1  0
 19 63  1  0
 22 64  1  1
 23 65  1  0
 23 66  1  0
 25 67  1  0
 26 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 33 73  1  0
 36 74  1  6
 37 75  1  1
 38 76  1  0
 38 77  1  0
 38 78  1  0
 39 79  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  0
M  END

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      -5.368  -0.169   1.185  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.869  -0.222   1.368  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.483  -1.580   1.917  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.141  -0.102   0.018  0.00  0.00           C+0
HETATM    5  N   UNK     0      -3.473   1.155  -0.633  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.690   2.326  -0.580  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.525   3.012  -1.621  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.031   2.813   0.660  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.091   3.539   1.489  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.957   3.712   0.354  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.426   3.367   0.406  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.290   4.216   0.822  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.972   2.048   0.004  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.279   2.225  -0.713  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.259   3.000  -1.970  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.810   4.388  -1.918  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.606   4.659  -2.137  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.629   5.485  -1.635  0.00  0.00           O+0
HETATM   19  N   UNK     0       1.212   1.196   1.171  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.687  -0.082   1.423  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.194  -0.256   2.580  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.622  -1.256   0.547  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.792  -2.208   0.679  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.103  -1.612   0.376  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.777  -1.717  -0.834  0.00  0.00           C+0
HETATM   26  N   UNK     0       4.937  -1.036  -0.787  0.00  0.00           N+0
HETATM   27  C   UNK     0       5.048  -0.481   0.430  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.023   0.297   0.998  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.933   0.764   2.303  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.796   0.394   2.995  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.793  -0.381   2.472  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.919  -0.831   1.157  0.00  0.00           C+0
HETATM   33  N   UNK     0       0.400  -0.979  -0.839  0.00  0.00           N+0
HETATM   34  C   UNK     0      -0.742  -1.210  -1.608  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.131  -0.173  -2.285  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.556  -2.412  -1.773  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.868  -3.716  -1.463  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.885  -4.833  -1.720  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.301  -3.977  -2.386  0.00  0.00           C+0
HETATM   40  N   UNK     0      -2.841  -2.385  -1.162  0.00  0.00           N+0
HETATM   41  C   UNK     0      -3.620  -1.264  -0.781  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.836  -1.176  -1.111  0.00  0.00           O+0
HETATM   43  H   UNK     0      -5.784   0.152   2.184  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.696   0.574   0.457  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.782  -1.186   1.025  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.484   0.524   2.073  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.613  -2.015   1.386  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.316  -2.314   1.811  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.181  -1.529   2.990  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.068  -0.174   0.289  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.373   1.174  -1.183  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.723   1.937   1.256  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.919   3.840   0.823  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.489   2.912   2.289  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.675   4.489   1.907  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.177   4.693   0.071  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.291   1.570  -0.723  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.994   2.726   0.021  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.746   1.218  -0.859  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.628   2.489  -2.743  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.310   3.024  -2.371  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.274   6.187  -1.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.861   1.666   1.854  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.277  -1.872   0.856  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.593  -3.110   0.066  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.838  -2.614   1.736  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.437  -2.261  -1.696  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.636  -0.961  -1.586  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.912   0.583   0.446  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.695   1.381   2.764  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.706   0.749   4.021  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.940  -0.635   3.076  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.215  -0.538  -1.356  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.755  -2.488  -2.891  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.604  -3.851  -0.397  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.361  -5.759  -2.054  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.652  -4.533  -2.455  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.406  -5.120  -0.789  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.034  -4.219  -3.397  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.987  -3.095  -2.344  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.879  -4.834  -1.986  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.277  -3.315  -0.970  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3    4   46                                             
CONECT    3    2   47   48   49                                             
CONECT    4    2    5   41   50                                             
CONECT    5    4    6   51                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   52                                             
CONECT    9    8   53   54   55                                             
CONECT   10    8   11   56                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   19   57                                             
CONECT   14   13   15   58   59                                             
CONECT   15   14   16   60   61                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   62                                                       
CONECT   19   13   20   63                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   33   64                                             
CONECT   23   22   24   65   66                                             
CONECT   24   23   25   32                                                  
CONECT   25   24   26   67                                                  
CONECT   26   25   27   68                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   69                                                  
CONECT   29   28   30   70                                                  
CONECT   30   29   31   71                                                  
CONECT   31   30   32   72                                                  
CONECT   32   31   24   27                                                  
CONECT   33   22   34   73                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40   74                                             
CONECT   37   36   38   39   75                                             
CONECT   38   37   76   77   78                                             
CONECT   39   37   79   80   81                                             
CONECT   40   36   41   82                                                  
CONECT   41   40   42    4                                                  
CONECT   42   41                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   33                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   38                                                            
CONECT   78   38                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  168    0
END

RDKit          3D

82 84  0  0  0  0  0  0  0  0999 V2000
   -5.3679   -0.1694    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9567    3.7116    0.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    3.3671    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902    4.2158    0.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    2.0477    0.0035 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2794    2.2252   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    2.9999   -1.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    4.3876   -1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057    4.6594   -2.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    5.4849   -1.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1941   -0.2564    2.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-[(2R,5S,8S,11R,14S)-3,6,9,12,15-Pentahydroxy-14-[(1H-indol-3-yl)methyl]-5-methyl-8,11-bis(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propanoate	Generator

Chemical Formula

C₂₉H₄₀N₆O₇

Average Mass

584.6740 Da

Monoisotopic Mass

584.29585 Da

IUPAC Name

3-[(2R,5S,8S,11R,14S)-14-[(1H-indol-3-yl)methyl]-5-methyl-3,6,9,12,15-pentaoxo-8,11-bis(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadecan-2-yl]propanoic acid

Traditional Name

3-[(2R,5S,8S,11R,14S)-14-(1H-indol-3-ylmethyl)-8,11-diisopropyl-5-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](NC1=O)C(C)C

InChI Identifier

InChI=1S/C29H40N6O7/c1-14(2)23-28(41)33-21(12-17-13-30-19-9-7-6-8-18(17)19)27(40)32-20(10-11-22(36)37)26(39)31-16(5)25(38)34-24(15(3)4)29(42)35-23/h6-9,13-16,20-21,23-24,30H,10-12H2,1-5H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,35,42)(H,36,37)/t16-,20+,21-,23+,24-/m0/s1

InChI Key

DSYDICXVMGUOGE-UWLAMGOFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	1312521

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.86	ALOGPS
logP	0.49	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	198.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	150.97 m³·mol⁻¹	ChemAxon
Polarizability	59.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA000495

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440704

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583220

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for WS-7338 D (NP0004746)

MOL for NP0004746 (WS-7338 D)

3D MOL for NP0004746 (WS-7338 D)

3D SDF for NP0004746 (WS-7338 D)

3D-SDF for NP0004746 (WS-7338 D)

PDB for NP0004746 (WS-7338 D)

3D PDB for NP0004746 (WS-7338 D)

SMILES for NP0004746 (WS-7338 D)

INCHI for NP0004746 (WS-7338 D)

Structure for NP0004746 (WS-7338 D)

3D Structure for NP0004746 (WS-7338 D)