NP-MRD: Showing NP-Card for Aeruginosin NOL1 (NP0012117)

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Record Information

Version

2.0

Created at

2021-01-05 21:35:53 UTC

Updated at

2021-07-15 17:10:52 UTC

NP-MRD ID

NP0012117

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aeruginosin NOL1

Provided By

NPAtlas

Description

Aeruginosin NOL1 is found in Nodularia spumigena AV1. Based on a literature review very few articles have been published on Aeruginosin NOL1.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121583D          

 78 80  0  0  0  0            999 V2000
   -2.6747    1.5251    4.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549    1.2839    3.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128    1.6613    3.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    0.6993    2.1355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955    0.1183    0.9689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8079    1.2844   -0.1189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1893    1.8038   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005    2.9636    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9165    3.4291    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8314    2.7714   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1556    3.1892   -0.6338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423    1.6095   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402    1.1745   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129   -0.3683    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9956    1.7560    1.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366    0.4077   -1.5048 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5566   -0.3075   -1.1388 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.8432    1.6388   -0.5035 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805    2.6369   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7937    2.9303   -0.6952 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5800    3.7549   -1.2929 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784   -3.0631   -0.1001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4235   -3.7664   -0.3009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4953   -4.1847   -1.7243 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7290   -5.1238   -0.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -2.7610   -0.6002 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.6605    1.1959    4.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2223    4.3392    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4412    3.8129   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1785    1.1074   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4101    1.4605    2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    1.3239   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -0.2008   -2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -1.3783   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975   -0.3382   -2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4032   -0.2426    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    0.2384    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4932    2.2365   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0655    3.8553   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7019    3.9513   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578    4.2652   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830   -2.7721   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563   -3.6861    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -4.7111    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335   -5.2503   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -3.6246   -2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048   -3.1079   -3.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908   -4.9364   -3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188   -3.9878   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -4.8275    0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7999   -3.3008    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  3  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 13  7  1  0  0  0  0
 38 16  1  0  0  0  0
 38 32  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  6  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 17 51  1  1  0  0  0
 20 52  1  0  0  0  0
 21 53  1  6  0  0  0
 22 54  1  0  0  0  0
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 25 60  1  0  0  0  0
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M  END

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
   -2.6747    1.5251    4.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549    1.2839    3.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1893    1.8038   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005    2.9636    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8314    2.7714   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1556    3.1892   -0.6338 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4129   -0.3683    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6506   -1.9389   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165   -2.7165    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999   -3.3008    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 17 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 13  7  1  0
 38 16  1  0
 38 32  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  6
  6 44  1  0
  6 45  1  0
  8 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 17 51  1  1
 20 52  1  0
 21 53  1  6
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  1
 33 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  6
 36 75  1  0
 37 76  1  0
 37 77  1  0
 38 78  1  1
M  END


  Mrv1652307012121583D          

 78 80  0  0  0  0            999 V2000
   -2.6747    1.5251    4.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549    1.2839    3.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128    1.6613    3.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    0.6993    2.1355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955    0.1183    0.9689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8079    1.2844   -0.1189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1893    1.8038   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005    2.9636    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9165    3.4291    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8314    2.7714   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1556    3.1892   -0.6338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423    1.6095   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402    1.1745   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129   -0.3683    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891    0.4891    1.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439   -1.6080    0.6102 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -1.8164    0.6428 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2763   -0.6569   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    0.0817   -0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -0.3540    0.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715    0.7659   -0.5929 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3441    1.9004    0.3346 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9956    1.7560    1.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366    0.4077   -1.5048 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5566   -0.3075   -1.1388 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4577    0.4301   -0.1152 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8432    1.6388   -0.5035 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805    2.6369   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7937    2.9303   -0.6952 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5800    3.7549   -1.2929 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784   -3.0631   -0.1001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4235   -3.7664   -0.3009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4953   -4.1847   -1.7243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7834   -4.0528   -2.4265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9019   -4.0328   -1.4271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7290   -5.1238   -0.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -2.7610   -0.6002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4344   -2.8438    0.2076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6882    2.5898    4.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605    1.1959    4.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844    0.9234    5.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629    0.8319    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -0.5768    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464    2.0750    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904    0.8828   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    3.5170    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2223    4.3392    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4412    3.8129   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1785    1.1074   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581    0.2552   -1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -1.8470    1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767   -0.9046    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859    1.0921   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694    2.1610    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466    2.8680   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.4605    2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    1.3239   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -0.2008   -2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -1.3783   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975   -0.3382   -2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4032   -0.2426    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    0.2384    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4932    2.2365   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0655    3.8553   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7019    3.9513   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578    4.2652   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830   -2.7721   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563   -3.6861    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -4.7111    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335   -5.2503   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -3.6246   -2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048   -3.1079   -3.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908   -4.9364   -3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188   -3.9878   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -4.8275    0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506   -1.9389   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165   -2.7165    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999   -3.3008    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  3  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 13  7  1  0  0  0  0
 38 16  1  0  0  0  0
 38 32  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  6  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 17 51  1  1  0  0  0
 20 52  1  0  0  0  0
 21 53  1  6  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  1  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 74  1  6  0  0  0
 36 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 38 78  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0012117

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])[H])C(=O)N1[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H40N6O6/c1-15(34)30-21(11-16-4-7-19(35)8-5-16)25(38)32-22-13-20(36)9-6-17(22)12-23(32)24(37)31-18(14-33)3-2-10-29-26(27)28/h4-5,7-8,17-18,20-23,33,35-36H,2-3,6,9-14H2,1H3,(H,30,34)(H,31,37)(H4,27,28,29)/t17-,18+,20+,21-,22-,23-/m0/s1

> <INCHI_KEY>
KOYXPKZSNNFPER-CUTKURBCSA-N

> <FORMULA>
C26H40N6O6

> <MOLECULAR_WEIGHT>
532.642

> <EXACT_MASS>
532.300933032

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.485690332204946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3aS,6R,7aS)-N-{5-[(diaminomethylidene)amino]-1-hydroxypentan-2-yl}-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydro-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-2.1442097504245825

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.77026401080396

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.496234354378643

> <JCHEM_PKA_STRONGEST_BASIC>
11.26522168318526

> <JCHEM_POLAR_SURFACE_AREA>
203.60000000000002

> <JCHEM_REFRACTIVITY>
139.9296

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3aS,6R,7aS)-N-{5-[(diaminomethylidene)amino]-1-hydroxypentan-2-yl}-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydroindole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
   -2.6747    1.5251    4.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549    1.2839    3.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128    1.6613    3.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    0.6993    2.1355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955    0.1183    0.9689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8079    1.2844   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893    1.8038   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005    2.9636    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9165    3.4291    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8314    2.7714   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1556    3.1892   -0.6338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423    1.6095   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402    1.1745   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129   -0.3683    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891    0.4891    1.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439   -1.6080    0.6102 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -1.8164    0.6428 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2763   -0.6569   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    0.0817   -0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -0.3540    0.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715    0.7659   -0.5929 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3441    1.9004    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956    1.7560    1.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366    0.4077   -1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5566   -0.3075   -1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577    0.4301   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8432    1.6388   -0.5035 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805    2.6369   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7937    2.9303   -0.6952 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5800    3.7549   -1.2929 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784   -3.0631   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -3.7664   -0.3009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4953   -4.1847   -1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -4.0528   -2.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019   -4.0328   -1.4271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7290   -5.1238   -0.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -2.7610   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -2.8438    0.2076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6882    2.5898    4.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605    1.1959    4.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844    0.9234    5.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629    0.8319    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -0.5768    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464    2.0750    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904    0.8828   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    3.5170    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2223    4.3392    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4412    3.8129   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1785    1.1074   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581    0.2552   -1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -1.8470    1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767   -0.9046    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859    1.0921   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694    2.1610    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466    2.8680   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.4605    2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    1.3239   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -0.2008   -2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -1.3783   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975   -0.3382   -2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4032   -0.2426    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    0.2384    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4932    2.2365   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0655    3.8553   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7019    3.9513   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578    4.2652   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830   -2.7721   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563   -3.6861    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -4.7111    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335   -5.2503   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -3.6246   -2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048   -3.1079   -3.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908   -4.9364   -3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188   -3.9878   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -4.8275    0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506   -1.9389   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165   -2.7165    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999   -3.3008    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 17 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 13  7  1  0
 38 16  1  0
 38 32  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  6
  6 44  1  0
  6 45  1  0
  8 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 17 51  1  1
 20 52  1  0
 21 53  1  6
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  1
 33 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  6
 36 75  1  0
 37 76  1  0
 37 77  1  0
 38 78  1  1
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      -2.675   1.525   4.445  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.655   1.284   3.303  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.813   1.661   3.564  0.00  0.00           O+0
HETATM    4  N   UNK     0      -3.219   0.699   2.135  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.796   0.118   0.969  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.808   1.284  -0.119  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.189   1.804  -0.258  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.601   2.964   0.410  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.917   3.429   0.289  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.831   2.771  -0.476  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.156   3.189  -0.634  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.442   1.609  -1.152  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.140   1.175  -1.017  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.413  -0.368   1.020  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.589   0.489   1.528  0.00  0.00           O+0
HETATM   16  N   UNK     0      -0.844  -1.608   0.610  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.619  -1.816   0.643  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.276  -0.657  -0.038  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.531   0.082  -0.780  0.00  0.00           O+0
HETATM   20  N   UNK     0       2.607  -0.354   0.094  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.272   0.766  -0.593  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.344   1.900   0.335  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.996   1.756   1.523  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.337   0.408  -1.505  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.557  -0.308  -1.139  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.458   0.430  -0.115  0.00  0.00           C+0
HETATM   27  N   UNK     0       6.843   1.639  -0.503  0.00  0.00           N+0
HETATM   28  C   UNK     0       7.380   2.637  -0.793  0.00  0.00           C+0
HETATM   29  N   UNK     0       8.794   2.930  -0.695  0.00  0.00           N+0
HETATM   30  N   UNK     0       6.580   3.755  -1.293  0.00  0.00           N+0
HETATM   31  C   UNK     0       0.878  -3.063  -0.100  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.424  -3.766  -0.301  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.495  -4.185  -1.724  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.783  -4.053  -2.426  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.902  -4.033  -1.427  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.729  -5.124  -0.575  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.691  -2.761  -0.600  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.434  -2.844   0.208  0.00  0.00           C+0
HETATM   39  H   UNK     0      -2.688   2.590   4.682  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.661   1.196   4.137  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.984   0.923   5.316  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.463   0.832   1.619  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.503  -0.577   0.490  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.146   2.075   0.240  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.490   0.883  -1.093  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.918   3.517   1.017  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.222   4.339   0.816  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.441   3.813  -1.367  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.178   1.107  -1.752  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.858   0.255  -1.545  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.887  -1.847   1.734  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.277  -0.905   0.704  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.386   1.092  -1.315  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.269   2.161   0.628  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.647   2.868  -0.190  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.410   1.460   2.233  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.681   1.324  -2.101  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.862  -0.201  -2.357  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.450  -1.378  -0.863  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.197  -0.338  -2.054  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.403  -0.243   0.005  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.980   0.238   0.889  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.493   2.236  -0.962  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.066   3.855  -0.348  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.702   3.951  -0.809  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.958   4.265  -2.100  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.283  -2.772  -1.118  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.656  -3.686   0.437  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.337  -4.711   0.322  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.134  -5.250  -1.832  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.281  -3.625  -2.339  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.805  -3.108  -3.001  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.891  -4.936  -3.114  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.919  -3.988  -1.855  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.108  -4.827   0.308  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.651  -1.939  -1.291  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.616  -2.716   0.025  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.800  -3.301   1.209  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   42                                                  
CONECT    5    4    6   14   43                                             
CONECT    6    5    7   44   45                                             
CONECT    7    6    8   13                                                  
CONECT    8    7    9   46                                                  
CONECT    9    8   10   47                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   48                                                       
CONECT   12   10   13   49                                                  
CONECT   13   12    7   50                                                  
CONECT   14    5   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   38                                                  
CONECT   17   16   18   31   51                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   52                                                  
CONECT   21   20   22   24   53                                             
CONECT   22   21   23   54   55                                             
CONECT   23   22   56                                                       
CONECT   24   21   25   57   58                                             
CONECT   25   24   26   59   60                                             
CONECT   26   25   27   61   62                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   63   64                                                  
CONECT   30   28   65   66                                                  
CONECT   31   17   32   67   68                                             
CONECT   32   31   33   38   69                                             
CONECT   33   32   34   70   71                                             
CONECT   34   33   35   72   73                                             
CONECT   35   34   36   37   74                                             
CONECT   36   35   75                                                       
CONECT   37   35   38   76   77                                             
CONECT   38   37   16   32   78                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   17                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   38                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  160    0
END

RDKit          3D

78 80  0  0  0  0  0  0  0  0999 V2000
   -2.6747    1.5251    4.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549    1.2839    3.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128    1.6613    3.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    0.6993    2.1355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955    0.1183    0.9689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8079    1.2844   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893    1.8038   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005    2.9636    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9165    3.4291    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8314    2.7714   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1556    3.1892   -0.6338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423    1.6095   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402    1.1745   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129   -0.3683    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891    0.4891    1.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439   -1.6080    0.6102 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -1.8164    0.6428 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2763   -0.6569   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    0.0817   -0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -0.3540    0.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715    0.7659   -0.5929 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3441    1.9004    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956    1.7560    1.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366    0.4077   -1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5566   -0.3075   -1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577    0.4301   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8432    1.6388   -0.5035 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805    2.6369   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7937    2.9303   -0.6952 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5800    3.7549   -1.2929 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4235   -3.7664   -0.3009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4953   -4.1847   -1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4101    1.4605    2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    1.3239   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -0.2008   -2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -1.3783   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975   -0.3382   -2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4032   -0.2426    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    0.2384    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4932    2.2365   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0655    3.8553   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7019    3.9513   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578    4.2652   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830   -2.7721   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563   -3.6861    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7999   -3.3008    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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 38 78  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3AS,7as)-N-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-hydroxy-1-[(2S)-2-[(1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydro-1H-indole-2-carboximidate	Generator

Chemical Formula

C₂₆H₄₀N₆O₆

Average Mass

532.6420 Da

Monoisotopic Mass

532.30093 Da

IUPAC Name

(2S,3aS,6R,7aS)-N-{5-[(diaminomethylidene)amino]-1-hydroxypentan-2-yl}-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydro-1H-indole-2-carboxamide

Traditional Name

(2S,3aS,6R,7aS)-N-{5-[(diaminomethylidene)amino]-1-hydroxypentan-2-yl}-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydroindole-2-carboxamide

CAS Registry Number

Not Available

SMILES

CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1[C@H]2CC(O)CC[C@H]2C[C@H]1C(=O)NC(CO)CCCN=C(N)N

InChI Identifier

InChI=1S/C26H40N6O6/c1-15(34)30-21(11-16-4-7-19(35)8-5-16)25(38)32-22-13-20(36)9-6-17(22)12-23(32)24(37)31-18(14-33)3-2-10-29-26(27)28/h4-5,7-8,17-18,20-23,33,35-36H,2-3,6,9-14H2,1H3,(H,30,34)(H,31,37)(H4,27,28,29)/t17-,18?,20?,21-,22-,23-/m0/s1

InChI Key

KOYXPKZSNNFPER-CUTKURBCSA-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
Nodularia spumigena AV1	NPAtlas	24040002

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	-0.68	ALOGPS
logP	-2.1	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	11.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	139.93 m³·mol⁻¹	ChemAxon
Polarizability	57.49 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

NPA027412

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683739

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aeruginosin NOL1 (NP0012117)

MOL for NP0012117 (Aeruginosin NOL1)

3D MOL for NP0012117 (Aeruginosin NOL1)

3D SDF for NP0012117 (Aeruginosin NOL1)

3D-SDF for NP0012117 (Aeruginosin NOL1)

PDB for NP0012117 (Aeruginosin NOL1)

3D PDB for NP0012117 (Aeruginosin NOL1)

SMILES for NP0012117 (Aeruginosin NOL1)

INCHI for NP0012117 (Aeruginosin NOL1)

Structure for NP0012117 (Aeruginosin NOL1)

3D Structure for NP0012117 (Aeruginosin NOL1)