NP-MRD: Showing NP-Card for Nostocyclopeptide A1 (NP0003597)

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Record Information

Version

2.0

Created at

2020-12-09 00:48:12 UTC

Updated at

2021-07-15 16:46:50 UTC

NP-MRD ID

NP0003597

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nostocyclopeptide A1

Provided By

NPAtlas

Description

Nostocyclopeptide A1 is found in Nostoc.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117103D          

110112  0  0  0  0            999 V2000
   -6.8191   -0.9041    3.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4683    0.4734    2.6908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9925    0.4654    1.2328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0926   -0.0711    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134   -0.3081    1.0793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6947    0.3029    1.8998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    0.9599    1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342    0.4041    2.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402    2.2186    0.8625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3865    2.8857    0.2514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1258    4.1549   -0.5019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6384    5.2761    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    6.3371   -0.2083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992    5.3630    1.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063    3.0339    1.8105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    3.5681    1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    4.7124    2.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    2.8453    0.8613 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0217    3.3967   -0.4772 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    2.6100   -1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    2.8352   -2.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221    1.4583   -1.2665 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8382    1.9271   -1.8414 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3132    3.1547   -1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1090    3.0406   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5713    4.1718    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    5.4231    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968    6.5736    0.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    5.5620   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    4.4069   -1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    0.3673   -1.9109 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -0.8328   -1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613   -1.2310   -0.6732 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2399   -2.0220   -1.3423 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3579   -2.5575   -0.5360 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3059   -3.2405   -1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255   -3.7645    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -1.8845    0.4811 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663   -2.2803    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207   -1.5877    1.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035   -3.2808    0.4309 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8341   -4.7218    0.5991 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7078   -5.3885   -0.7503 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8963   -6.2740   -1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683   -4.1963   -1.6962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0806   -3.2267   -0.9024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381   -2.3338   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624   -1.6482   -2.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -2.1773   -0.3491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1322   -3.4628   -0.5646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3329   -3.5190    0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349   -1.0690   -0.8167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420   -0.5797   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2492   -0.3360   -1.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0241   -1.2378    3.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9502   -1.6389    2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7624   -0.9159    3.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3908    1.1351    2.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6943    0.9834    3.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241    1.5180    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0037   -1.1306    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0498    0.0349    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2614    0.5967   -0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9601   -1.3315    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228    0.1862    2.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    1.8826    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1119    3.1876    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214    2.2394   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386    3.9744   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815    4.5206   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    6.5650    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778    6.8789   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    3.2121    2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    1.7490    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    2.8840    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    4.3869   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    1.4100   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    2.2497   -2.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140    1.1659   -1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    2.0860    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2015    4.0640    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910    7.0339    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854    6.5533   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    4.5723   -2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431   -1.5535   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -0.2389   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625   -1.3675   -2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074   -2.8779   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672   -1.8491    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627   -3.6761   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -4.0751   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5845   -2.5205   -2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6176   -4.6504    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891   -4.0482    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1532   -3.5155    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -2.0634    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -3.2060    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -4.8277    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -5.2899    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487   -5.9397   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979   -5.9580   -1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -7.3490   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527   -6.2555   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   -4.4580   -2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -3.8771   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -2.0065    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -3.6176   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -4.3520   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752   -3.7180    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330   -0.5538   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  9 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
 18 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  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  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
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53  5  1  0  0  0  0
 30 24  1  0  0  0  0
 46 41  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  2 58  1  0  0  0  0
  2 59  1  0  0  0  0
  3 60  1  6  0  0  0
  4 61  1  0  0  0  0
  4 62  1  0  0  0  0
  4 63  1  0  0  0  0
  5 64  1  1  0  0  0
  6 65  1  0  0  0  0
  9 66  1  6  0  0  0
 10 67  1  0  0  0  0
 10 68  1  0  0  0  0
 11 69  1  0  0  0  0
 11 70  1  0  0  0  0
 13 71  1  0  0  0  0
 13 72  1  0  0  0  0
 15 73  1  0  0  0  0
 18 74  1  0  0  0  0
 18 75  1  0  0  0  0
 19 76  1  0  0  0  0
 22 77  1  1  0  0  0
 23 78  1  0  0  0  0
 23 79  1  0  0  0  0
 25 80  1  0  0  0  0
 26 81  1  0  0  0  0
 28 82  1  0  0  0  0
 29 83  1  0  0  0  0
 30 84  1  0  0  0  0
 32 85  1  0  0  0  0
 33 86  1  1  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
 35 89  1  1  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
 36 92  1  0  0  0  0
 37 93  1  0  0  0  0
 37 94  1  0  0  0  0
 37 95  1  0  0  0  0
 38 96  1  0  0  0  0
 41 97  1  1  0  0  0
 42 98  1  0  0  0  0
 42 99  1  0  0  0  0
 43100  1  1  0  0  0
 44101  1  0  0  0  0
 44102  1  0  0  0  0
 44103  1  0  0  0  0
 45104  1  0  0  0  0
 45105  1  0  0  0  0
 49106  1  1  0  0  0
 50107  1  0  0  0  0
 50108  1  0  0  0  0
 51109  1  0  0  0  0
 52110  1  0  0  0  0
M  END

     RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
   -6.8191   -0.9041    3.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4683    0.4734    2.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9925    0.4654    1.2328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0926   -0.0711    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134   -0.3081    1.0793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6947    0.3029    1.8998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    0.9599    1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342    0.4041    2.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402    2.2186    0.8625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3865    2.8857    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258    4.1549   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384    5.2761    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    6.3371   -0.2083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992    5.3630    1.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063    3.0339    1.8105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    3.5681    1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    4.7124    2.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    2.8453    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    3.3967   -0.4772 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    2.6100   -1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    2.8352   -2.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221    1.4583   -1.2665 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8382    1.9271   -1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    3.1547   -1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1090    3.0406   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5713    4.1718    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    5.4231    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968    6.5736    0.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    5.5620   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    4.4069   -1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    0.3673   -1.9109 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -0.8328   -1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613   -1.2310   -0.6732 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2399   -2.0220   -1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579   -2.5575   -0.5360 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3059   -3.2405   -1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117103D          

110112  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0003597

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])\N=C([H])/[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H56N8O9/c1-6-22(5)32-36(53)43-28(19-46)37(54)45-18-21(4)14-29(45)35(52)41-24(13-20(2)3)16-39-27(15-23-7-9-25(47)10-8-23)33(50)40-17-31(49)42-26(34(51)44-32)11-12-30(38)48/h7-10,16,20-22,24,26-29,32,46-47H,6,11-15,17-19H2,1-5H3,(H2,38,48)(H,40,50)(H,41,52)(H,42,49)(H,43,53)(H,44,51)/b39-16-/t21-,22-,24-,26+,27-,28-,29-,32-/m0/s1

> <INCHI_KEY>
TZHROWIOAVYSMP-YOTVQMMASA-N

> <FORMULA>
C37H56N8O9

> <MOLECULAR_WEIGHT>
756.902

> <EXACT_MASS>
756.417025415

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
79.4052166791258

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3S,6S,12R,15S,18S,22S,23aS)-15-[(2S)-butan-2-yl]-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-(2-methylpropyl)-1,7,10,13,16,19-hexaoxo-1H,2H,3H,6H,7H,8H,9H,10H,11H,12H,13H,14H,15H,16H,17H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanamide

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
-1.2938391416666677

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.636503888078106

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499929076037896

> <JCHEM_PKA_STRONGEST_BASIC>
3.7410548995673865

> <JCHEM_POLAR_SURFACE_AREA>
261.71999999999997

> <JCHEM_REFRACTIVITY>
196.08450000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6S,12R,15S,18S,22S,23aS)-15-[(2S)-butan-2-yl]-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-(2-methylpropyl)-1,7,10,13,16,19-hexaoxo-2H,3H,6H,8H,9H,11H,12H,14H,15H,17H,18H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
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    0.6683   -4.1963   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806   -3.2267   -0.9024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381   -2.3338   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624   -1.6482   -2.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -2.1773   -0.3491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1322   -3.4628   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1349   -1.0690   -0.8167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420   -0.5797   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6176   -4.6504    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891   -4.0482    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1532   -3.5155    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -2.0634    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -3.2060    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -4.8277    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -5.2899    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487   -5.9397   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979   -5.9580   -1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -7.3490   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527   -6.2555   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   -4.4580   -2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -3.8771   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -2.0065    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -3.6176   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -4.3520   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752   -3.7180    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330   -0.5538   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  9 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 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  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 22 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 33 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 49 52  1  0
 52 53  1  0
 53 54  2  0
 53  5  1  0
 30 24  1  0
 46 41  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  6
  4 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  1
  6 65  1  0
  9 66  1  6
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 13 71  1  0
 13 72  1  0
 15 73  1  0
 18 74  1  0
 18 75  1  0
 19 76  1  0
 22 77  1  1
 23 78  1  0
 23 79  1  0
 25 80  1  0
 26 81  1  0
 28 82  1  0
 29 83  1  0
 30 84  1  0
 32 85  1  0
 33 86  1  1
 34 87  1  0
 34 88  1  0
 35 89  1  1
 36 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 41 97  1  1
 42 98  1  0
 42 99  1  0
 43100  1  1
 44101  1  0
 44102  1  0
 44103  1  0
 45104  1  0
 45105  1  0
 49106  1  1
 50107  1  0
 50108  1  0
 51109  1  0
 52110  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      -6.819  -0.904   3.174  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.468   0.473   2.691  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.992   0.465   1.233  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.093  -0.071   0.336  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.713  -0.308   1.079  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.695   0.303   1.900  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.530   0.960   1.593  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.434   0.404   2.007  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.240   2.219   0.863  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.386   2.886   0.251  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.126   4.155  -0.502  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.638   5.276   0.317  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.852   6.337  -0.208  0.00  0.00           N+0
HETATM   14  O   UNK     0      -2.899   5.363   1.548  0.00  0.00           O+0
HETATM   15  N   UNK     0      -1.506   3.034   1.811  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.218   3.568   1.590  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.051   4.712   2.032  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.840   2.845   0.861  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.022   3.397  -0.477  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.566   2.610  -1.511  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.275   2.835  -2.702  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.522   1.458  -1.266  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.838   1.927  -1.841  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.313   3.155  -1.161  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.109   3.041  -0.040  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.571   4.172   0.605  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.245   5.423   0.139  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.697   6.574   0.767  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.455   5.562  -0.976  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.994   4.407  -1.618  0.00  0.00           C+0
HETATM   31  N   UNK     0       1.952   0.367  -1.911  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.199  -0.833  -1.688  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.161  -1.231  -0.673  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.240  -2.022  -1.342  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.358  -2.558  -0.536  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.306  -3.240  -1.582  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.926  -3.765   0.311  0.00  0.00           C+0
HETATM   38  N   UNK     0       2.630  -1.885   0.481  0.00  0.00           N+0
HETATM   39  C   UNK     0       1.366  -2.280   0.875  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.921  -1.588   1.903  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.404  -3.281   0.431  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.834  -4.722   0.599  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.708  -5.388  -0.750  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.896  -6.274  -1.061  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.668  -4.196  -1.696  0.00  0.00           C+0
HETATM   46  N   UNK     0      -0.081  -3.227  -0.902  0.00  0.00           N+0
HETATM   47  C   UNK     0      -1.138  -2.334  -1.232  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.062  -1.648  -2.298  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.356  -2.177  -0.349  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.132  -3.463  -0.565  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.333  -3.519   0.086  0.00  0.00           O+0
HETATM   52  N   UNK     0      -3.135  -1.069  -0.817  0.00  0.00           N+0
HETATM   53  C   UNK     0      -4.342  -0.580  -0.300  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.249  -0.336  -1.180  0.00  0.00           O+0
HETATM   55  H   UNK     0      -6.024  -1.238   3.901  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.950  -1.639   2.345  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.762  -0.916   3.787  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.391   1.135   2.703  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.694   0.983   3.282  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.824   1.518   0.962  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.004  -1.131   0.102  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.050   0.035   0.935  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.261   0.597  -0.535  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.960  -1.331   1.527  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.923   0.186   2.950  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.512   1.883   0.038  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.112   3.188   1.075  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.021   2.239  -0.396  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.439   3.974  -1.381  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.082   4.521  -0.999  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.945   6.565   0.229  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.178   6.879  -1.019  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.974   3.212   2.736  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.621   1.749   0.785  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.812   2.884   1.432  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.735   4.387  -0.634  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.632   1.410  -0.164  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.676   2.250  -2.920  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.614   1.166  -1.918  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.392   2.086   0.365  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.202   4.064   1.492  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.191   7.034   1.504  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.185   6.553  -1.361  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.379   4.572  -2.489  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.643  -1.554  -2.322  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.634  -0.239  -0.296  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.662  -1.367  -2.182  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.807  -2.878  -1.914  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.967  -1.849   0.017  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.163  -3.676  -1.030  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.741  -4.075  -2.034  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.585  -2.521  -2.357  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.618  -4.650   0.103  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.889  -4.048   0.133  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.153  -3.515   1.357  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.409  -2.063   1.218  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.523  -3.206   1.080  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.858  -4.828   0.969  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.126  -5.290   1.282  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.249  -5.940  -0.857  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.398  -5.958  -1.998  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.593  -7.349  -1.204  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.653  -6.255  -0.263  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.180  -4.458  -2.649  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.706  -3.877  -1.877  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.109  -2.006   0.696  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.325  -3.618  -1.649  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.529  -4.352  -0.242  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.275  -3.718   1.062  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.733  -0.554  -1.674  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3   58   59                                             
CONECT    3    2    4    5   60                                             
CONECT    4    3   61   62   63                                             
CONECT    5    3    6   53   64                                             
CONECT    6    5    7   65                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15   66                                             
CONECT   10    9   11   67   68                                             
CONECT   11   10   12   69   70                                             
CONECT   12   11   13   14                                                  
CONECT   13   12   71   72                                                  
CONECT   14   12                                                            
CONECT   15    9   16   73                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   74   75                                             
CONECT   19   18   20   76                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   31   77                                             
CONECT   23   22   24   78   79                                             
CONECT   24   23   25   30                                                  
CONECT   25   24   26   80                                                  
CONECT   26   25   27   81                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   82                                                       
CONECT   29   27   30   83                                                  
CONECT   30   29   24   84                                                  
CONECT   31   22   32                                                       
CONECT   32   31   33   85                                                  
CONECT   33   32   34   38   86                                             
CONECT   34   33   35   87   88                                             
CONECT   35   34   36   37   89                                             
CONECT   36   35   90   91   92                                             
CONECT   37   35   93   94   95                                             
CONECT   38   33   39   96                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46   97                                             
CONECT   42   41   43   98   99                                             
CONECT   43   42   44   45  100                                             
CONECT   44   43  101  102  103                                             
CONECT   45   43   46  104  105                                             
CONECT   46   45   47   41                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   52  106                                             
CONECT   50   49   51  107  108                                             
CONECT   51   50  109                                                       
CONECT   52   49   53  110                                                  
CONECT   53   52   54    5                                                  
CONECT   54   53                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   10                                                            
CONECT   69   11                                                            
CONECT   70   11                                                            
CONECT   71   13                                                            
CONECT   72   13                                                            
CONECT   73   15                                                            
CONECT   74   18                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   36                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   37                                                            
CONECT   95   37                                                            
CONECT   96   38                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   42                                                            
CONECT  100   43                                                            
CONECT  101   44                                                            
CONECT  102   44                                                            
CONECT  103   44                                                            
CONECT  104   45                                                            
CONECT  105   45                                                            
CONECT  106   49                                                            
CONECT  107   50                                                            
CONECT  108   50                                                            
CONECT  109   51                                                            
CONECT  110   52                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  224    0
END

RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
   -6.8191   -0.9041    3.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4683    0.4734    2.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9925    0.4654    1.2328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0926   -0.0711    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134   -0.3081    1.0793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6947    0.3029    1.8998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    0.9599    1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342    0.4041    2.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402    2.2186    0.8625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3865    2.8857    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258    4.1549   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384    5.2761    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    6.3371   -0.2083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992    5.3630    1.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063    3.0339    1.8105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    3.5681    1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    4.7124    2.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    2.8453    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    3.3967   -0.4772 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    2.6100   -1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    2.8352   -2.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221    1.4583   -1.2665 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8382    1.9271   -1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    3.1547   -1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1090    3.0406   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5713    4.1718    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    5.4231    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968    6.5736    0.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    5.5620   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    4.4069   -1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    0.3673   -1.9109 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -0.8328   -1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613   -1.2310   -0.6732 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2399   -2.0220   -1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579   -2.5575   -0.5360 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3059   -3.2405   -1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255   -3.7645    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -1.8845    0.4811 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663   -2.2803    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207   -1.5877    1.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035   -3.2808    0.4309 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8341   -4.7218    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078   -5.3885   -0.7503 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8963   -6.2740   -1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683   -4.1963   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3557   -2.1773   -0.3491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1322   -3.4628   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3420   -0.5797   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7624   -0.9159    3.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3908    1.1351    2.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6943    0.9834    3.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241    1.5180    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0037   -1.1306    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0498    0.0349    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2614    0.5967   -0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9601   -1.3315    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228    0.1862    2.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    1.8826    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6140    1.1659   -1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1910    7.0339    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6340   -0.2389   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625   -1.3675   -2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074   -2.8779   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672   -1.8491    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627   -3.6761   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -4.0751   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5845   -2.5205   -2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6176   -4.6504    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891   -4.0482    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1532   -3.5155    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -2.0634    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1255   -5.2899    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6527   -6.2555   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7330   -0.5538   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-[(3S,6S,12R,15S,18S,22S,23AS)-15-[(2S)-butan-2-yl]-1,7,10,13,16-pentahydroxy-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-(2-methylpropyl)-19-oxo-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanimidate	Generator

Chemical Formula

C₃₇H₅₆N₈O₉

Average Mass

756.9020 Da

Monoisotopic Mass

756.41703 Da

IUPAC Name

3-[(3S,6S,12R,15S,18S,22S,23aS)-15-[(2S)-butan-2-yl]-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-(2-methylpropyl)-1,7,10,13,16,19-hexaoxo-1H,2H,3H,6H,7H,8H,9H,10H,11H,12H,13H,14H,15H,16H,17H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanamide

Traditional Name

3-[(3S,6S,12R,15S,18S,22S,23aS)-15-[(2S)-butan-2-yl]-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-(2-methylpropyl)-1,7,10,13,16,19-hexaoxo-2H,3H,6H,8H,9H,11H,12H,14H,15H,17H,18H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanamide

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC2=CC=C(O)C=C2)\N=C/[C@H](CC(C)C)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)NC1=O

InChI Identifier

InChI=1S/C37H56N8O9/c1-6-22(5)32-36(53)43-28(19-46)37(54)45-18-21(4)14-29(45)35(52)41-24(13-20(2)3)16-39-27(15-23-7-9-25(47)10-8-23)33(50)40-17-31(49)42-26(34(51)44-32)11-12-30(38)48/h7-10,16,20-22,24,26-29,32,46-47H,6,11-15,17-19H2,1-5H3,(H2,38,48)(H,40,50)(H,41,52)(H,42,49)(H,43,53)(H,44,51)/b39-16-/t21-,22-,24-,26+,27-,28-,29-,32-/m0/s1

InChI Key

TZHROWIOAVYSMP-YOTVQMMASA-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
Nostoc	NPAtlas	11170666

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Lactam
Primary carboxylic acid amide
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Imine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organooxygen compound
Primary alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.04	ALOGPS
logP	-1.3	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	3.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	261.72 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	196.08 m³·mol⁻¹	ChemAxon
Polarizability	79.41 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

NPA008807

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8828040

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nostocyclopeptide A1 (NP0003597)

MOL for NP0003597 (Nostocyclopeptide A1)

3D MOL for NP0003597 (Nostocyclopeptide A1)

3D SDF for NP0003597 (Nostocyclopeptide A1)

3D-SDF for NP0003597 (Nostocyclopeptide A1)

PDB for NP0003597 (Nostocyclopeptide A1)

3D PDB for NP0003597 (Nostocyclopeptide A1)

SMILES for NP0003597 (Nostocyclopeptide A1)

INCHI for NP0003597 (Nostocyclopeptide A1)

Structure for NP0003597 (Nostocyclopeptide A1)

3D Structure for NP0003597 (Nostocyclopeptide A1)