NP-MRD: Showing NP-Card for Myxochromide S3 (NP0005656)

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Record Information

Version

2.0

Created at

2020-12-09 02:50:59 UTC

Updated at

2021-07-15 16:52:37 UTC

NP-MRD ID

NP0005656

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Myxochromide S3

Provided By

NPAtlas

Description

3-[(3S,6S,9S,12S,15S,16R)-5,8,11,14-tetrahydroxy-6,9,16-trimethyl-15-[(4E,6E,8E,10E,12E,14E,16E)-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamido]-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]propanimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Myxochromide S3 is found in Stigmatella. Based on a literature review very few articles have been published on 3-[(3S,6S,9S,12S,15S,16R)-5,8,11,14-tetrahydroxy-6,9,16-trimethyl-15-[(4E,6E,8E,10E,12E,14E,16E)-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamido]-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]propanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118033D          

110110  0  0  0  0            999 V2000
   19.0204    1.8369   -4.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9730    0.7872   -4.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7891    1.1215   -3.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6974    0.2078   -3.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5522    0.6715   -2.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3746   -0.1518   -2.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2544    0.3685   -2.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0456   -0.3202   -1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9752    0.3657   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   -0.3333   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    0.3112   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284   -0.4062   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680    0.0729   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517   -0.6909    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550   -0.7100    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572   -0.7681    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572    0.2222    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063   -0.1109    1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -1.2868    1.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621    0.7919    2.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368    2.0772    2.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674    0.5171    2.1616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1479   -0.8533    2.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838   -1.3146    3.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   -1.8194    1.2720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -1.7822   -0.0059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0755   -2.0142   -1.0757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6260   -2.0396   -2.4672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4908   -2.2882   -3.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333   -0.8614   -2.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1596   -2.9087   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7393   -4.0295   -0.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5413   -2.7400    0.0709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2859   -1.6172   -0.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6337   -1.9003   -1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5869   -1.4869    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2151   -2.5862    0.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1474   -0.2658    0.7118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5957    1.0423    0.4233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5969    1.6721   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7289    1.8806    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9343    1.8891    2.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    2.6237    2.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4548    2.2251    2.7952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7847    1.5978    4.1674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5842    1.1258    4.9060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6933    2.2768    5.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    2.0467    5.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0874    3.4809    4.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8470    1.1141    1.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4207   -0.0102    2.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8497    1.3394    1.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856    1.3943    1.1169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8601    1.4073   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0495    2.2183   -5.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7574    2.6722   -3.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9928    1.4592   -3.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1783   -0.2270   -4.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6522    2.1881   -3.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7872   -0.8373   -3.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5016    1.7591   -2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4384   -1.2206   -2.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2705    1.4850   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9963   -1.3931   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0431    1.4295   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7088   -1.4033   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7117    1.3860   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785   -1.5259   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2057    1.1782   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040   -1.8312   -0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -1.8504    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -1.7651    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.2167    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    2.6571    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456    1.8917    3.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723    2.6560    3.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220    1.1165    3.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021   -2.8504    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695   -0.8867   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809   -3.0533   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -1.2847   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046   -2.9301   -2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -1.7971   -3.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   -1.6970   -4.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035   -3.3483   -3.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721   -0.0379   -3.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711   -0.4425   -2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1232   -1.1814   -3.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0887   -3.4452    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6960   -0.6770   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7900   -2.3997   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8034   -0.9176   -2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5164   -2.5469   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0268   -0.2828    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5950    1.0494    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4929    2.7872   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6088    1.4291   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5286    1.2265   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9663    3.6692    2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785    3.0707    2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4033    2.2884    4.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4121    0.7013    3.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8734    0.6971    5.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498    0.3274    4.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276    2.7406    5.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    1.1638    6.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456    2.4608    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5161    1.0052   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167    2.4497   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    0.8966   -0.2029 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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 44 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 22  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
  3 59  1  0  0  0  0
  4 60  1  0  0  0  0
  5 61  1  0  0  0  0
  6 62  1  0  0  0  0
  7 63  1  0  0  0  0
  8 64  1  0  0  0  0
  9 65  1  0  0  0  0
 10 66  1  0  0  0  0
 11 67  1  0  0  0  0
 12 68  1  0  0  0  0
 13 69  1  0  0  0  0
 14 70  1  0  0  0  0
 15 71  1  0  0  0  0
 16 72  1  0  0  0  0
 17 73  1  0  0  0  0
 21 74  1  0  0  0  0
 21 75  1  0  0  0  0
 21 76  1  0  0  0  0
 22 77  1  1  0  0  0
 25 78  1  0  0  0  0
 26 79  1  6  0  0  0
 27 80  1  0  0  0  0
 27 81  1  0  0  0  0
 28 82  1  1  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 29 85  1  0  0  0  0
 30 86  1  0  0  0  0
 30 87  1  0  0  0  0
 30 88  1  0  0  0  0
 33 89  1  0  0  0  0
 34 90  1  6  0  0  0
 35 91  1  0  0  0  0
 35 92  1  0  0  0  0
 35 93  1  0  0  0  0
 38 94  1  0  0  0  0
 39 95  1  6  0  0  0
 40 96  1  0  0  0  0
 40 97  1  0  0  0  0
 40 98  1  0  0  0  0
 43 99  1  0  0  0  0
 44100  1  1  0  0  0
 45101  1  0  0  0  0
 45102  1  0  0  0  0
 46103  1  0  0  0  0
 46104  1  0  0  0  0
 48105  1  0  0  0  0
 48106  1  0  0  0  0
 53107  1  1  0  0  0
 54108  1  0  0  0  0
 54109  1  0  0  0  0
 54110  1  0  0  0  0
M  END

     RDKit          3D

110110  0  0  0  0  0  0  0  0999 V2000
   19.0204    1.8369   -4.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9730    0.7872   -4.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7891    1.1215   -3.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6974    0.2078   -3.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5522    0.6715   -2.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3746   -0.1518   -2.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2544    0.3685   -2.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0456   -0.3202   -1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9752    0.3657   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   -0.3333   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    0.3112   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284   -0.4062   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680    0.0729   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517   -0.6909    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550   -0.7100    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572   -0.7681    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572    0.2222    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063   -0.1109    1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -1.2868    1.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621    0.7919    2.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368    2.0772    2.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674    0.5171    2.1616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1479   -0.8533    2.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838   -1.3146    3.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   -1.8194    1.2720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -1.7822   -0.0059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0755   -2.0142   -1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118033D          

110110  0  0  0  0            999 V2000
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  2 58  1  0  0  0  0
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 54110  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005656

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H56N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(48)46(7)35-30(6)54-40(53)31(24-25-33(41)47)44-37(50)29(5)42-36(49)28(4)43-38(51)32(26-27(2)3)45-39(35)52/h8-23,27-32,35H,24-26H2,1-7H3,(H2,41,47)(H,42,49)(H,43,51)(H,44,50)(H,45,52)/b9-8+,11-10+,13-12+,15-14+,17-16+,19-18+,21-20-,23-22+/t28-,29-,30+,31-,32-,35-/m0/s1

> <INCHI_KEY>
OPTHDMYHZAOJMC-GHQGPCFMSA-N

> <FORMULA>
C40H56N6O8

> <MOLECULAR_WEIGHT>
748.922

> <EXACT_MASS>
748.415962787

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
85.30083239385277

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E)-N-[(3S,6S,9S,12S,15S,16R)-3-(2-carbamoylethyl)-6,9,16-trimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
2.2793261000000022

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.986276261309358

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.460518611749661

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3594957691516528

> <JCHEM_POLAR_SURFACE_AREA>
206.1

> <JCHEM_REFRACTIVITY>
215.33530000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E)-N-[(3S,6S,9S,12S,15S,16R)-3-(2-carbamoylethyl)-6,9,16-trimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110110  0  0  0  0  0  0  0  0999 V2000
   19.0204    1.8369   -4.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9730    0.7872   -4.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7891    1.1215   -3.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6974    0.2078   -3.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5522    0.6715   -2.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3746   -0.1518   -2.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2544    0.3685   -2.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0456   -0.3202   -1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9752    0.3657   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   -0.3333   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    0.3112   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284   -0.4062   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680    0.0729   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517   -0.6909    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550   -0.7100    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572   -0.7681    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572    0.2222    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5957    1.0423    0.4233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5969    1.6721   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7525    2.6237    2.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4548    2.2251    2.7952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7847    1.5978    4.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5842    1.1258    4.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933    2.2768    5.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    2.0467    5.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0874    3.4809    4.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8470    1.1141    1.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4207   -0.0102    2.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8497    1.3394    1.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856    1.3943    1.1169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8601    1.4073   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0495    2.2183   -5.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7574    2.6722   -3.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9928    1.4592   -3.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1783   -0.2270   -4.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6522    2.1881   -3.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7872   -0.8373   -3.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5016    1.7591   -2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4384   -1.2206   -2.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2705    1.4850   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9963   -1.3931   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0431    1.4295   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7088   -1.4033   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7117    1.3860   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785   -1.5259   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2057    1.1782   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040   -1.8312   -0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -1.8504    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2140    1.2167    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0456    1.8917    3.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1220    1.1165    3.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7721   -0.0379   -3.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711   -0.4425   -2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1232   -1.1814   -3.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0887   -3.4452    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6960   -0.6770   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7900   -2.3997   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8034   -0.9176   -2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5164   -2.5469   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0268   -0.2828    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5950    1.0494    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4929    2.7872   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6088    1.4291   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5286    1.2265   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9663    3.6692    2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785    3.0707    2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4033    2.2884    4.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4121    0.7013    3.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8734    0.6971    5.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498    0.3274    4.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276    2.7406    5.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    1.1638    6.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456    2.4608    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5161    1.0052   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167    2.4497   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    0.8966   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 26 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 44 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 53 22  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  3 59  1  0
  4 60  1  0
  5 61  1  0
  6 62  1  0
  7 63  1  0
  8 64  1  0
  9 65  1  0
 10 66  1  0
 11 67  1  0
 12 68  1  0
 13 69  1  0
 14 70  1  0
 15 71  1  0
 16 72  1  0
 17 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  1
 25 78  1  0
 26 79  1  6
 27 80  1  0
 27 81  1  0
 28 82  1  1
 29 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 30 88  1  0
 33 89  1  0
 34 90  1  6
 35 91  1  0
 35 92  1  0
 35 93  1  0
 38 94  1  0
 39 95  1  6
 40 96  1  0
 40 97  1  0
 40 98  1  0
 43 99  1  0
 44100  1  1
 45101  1  0
 45102  1  0
 46103  1  0
 46104  1  0
 48105  1  0
 48106  1  0
 53107  1  1
 54108  1  0
 54109  1  0
 54110  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      19.020   1.837  -4.225  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.973   0.787  -4.047  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.789   1.121  -3.581  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.697   0.208  -3.359  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.552   0.672  -2.906  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.375  -0.152  -2.638  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.254   0.369  -2.221  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.046  -0.320  -1.919  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.975   0.366  -1.525  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.752  -0.333  -1.208  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.634   0.311  -0.845  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.428  -0.406  -0.521  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.268   0.073  -0.189  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.152  -0.691   0.111  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.955  -0.710   0.450  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.657  -0.768   0.816  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.857   0.222   1.183  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.506  -0.111   1.519  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.948  -1.287   1.270  0.00  0.00           O+0
HETATM   20  N   UNK     0      -1.362   0.792   2.129  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.837   2.077   2.611  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.767   0.517   2.162  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.148  -0.853   2.226  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.184  -1.315   3.449  0.00  0.00           O+0
HETATM   25  N   UNK     0      -3.490  -1.819   1.272  0.00  0.00           N+0
HETATM   26  C   UNK     0      -4.157  -1.782  -0.006  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.075  -2.014  -1.076  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.626  -2.040  -2.467  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.491  -2.288  -3.459  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.433  -0.861  -2.893  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.160  -2.909  -0.167  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.739  -4.029  -0.530  0.00  0.00           O+0
HETATM   33  N   UNK     0      -6.541  -2.740   0.071  0.00  0.00           N+0
HETATM   34  C   UNK     0      -7.286  -1.617  -0.437  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.634  -1.900  -1.897  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.587  -1.487   0.264  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.215  -2.586   0.457  0.00  0.00           O+0
HETATM   38  N   UNK     0      -9.147  -0.266   0.712  0.00  0.00           N+0
HETATM   39  C   UNK     0      -8.596   1.042   0.423  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.597   1.672  -0.577  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.729   1.881   1.638  0.00  0.00           C+0
HETATM   42  O   UNK     0      -9.934   1.889   2.103  0.00  0.00           O+0
HETATM   43  N   UNK     0      -7.753   2.624   2.294  0.00  0.00           N+0
HETATM   44  C   UNK     0      -6.455   2.225   2.795  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.785   1.598   4.167  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.584   1.126   4.906  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.693   2.277   5.195  0.00  0.00           C+0
HETATM   48  N   UNK     0      -3.404   2.047   5.708  0.00  0.00           N+0
HETATM   49  O   UNK     0      -5.087   3.481   4.985  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.847   1.114   1.983  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.421  -0.010   2.220  0.00  0.00           O+0
HETATM   52  O   UNK     0      -4.850   1.339   1.144  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.486   1.394   1.117  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.860   1.407  -0.222  0.00  0.00           C+0
HETATM   55  H   UNK     0      19.049   2.218  -5.263  0.00  0.00           H+0
HETATM   56  H   UNK     0      18.757   2.672  -3.517  0.00  0.00           H+0
HETATM   57  H   UNK     0      19.993   1.459  -3.874  0.00  0.00           H+0
HETATM   58  H   UNK     0      18.178  -0.227  -4.304  0.00  0.00           H+0
HETATM   59  H   UNK     0      16.652   2.188  -3.339  0.00  0.00           H+0
HETATM   60  H   UNK     0      15.787  -0.837  -3.558  0.00  0.00           H+0
HETATM   61  H   UNK     0      14.502   1.759  -2.715  0.00  0.00           H+0
HETATM   62  H   UNK     0      13.438  -1.221  -2.797  0.00  0.00           H+0
HETATM   63  H   UNK     0      12.271   1.485  -2.114  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.996  -1.393  -2.010  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.043   1.430  -1.446  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.709  -1.403  -1.260  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.712   1.386  -0.807  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.479  -1.526  -0.559  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.206   1.178  -0.152  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.304  -1.831  -0.279  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.273  -1.850   1.244  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.101  -1.765   0.802  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.214   1.217   1.212  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.424   2.657   1.751  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.046   1.892   3.288  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.572   2.656   3.189  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.122   1.117   3.077  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.202  -2.850   1.504  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.670  -0.887  -0.272  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.681  -3.053  -0.882  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.253  -1.285  -1.022  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.305  -2.930  -2.553  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.602  -1.797  -3.048  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.764  -1.697  -4.379  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.404  -3.348  -3.644  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.772  -0.038  -3.288  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.071  -0.443  -2.128  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.123  -1.181  -3.739  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.089  -3.445   0.653  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.696  -0.677  -0.415  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.790  -2.400  -2.395  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.803  -0.918  -2.407  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.516  -2.547  -1.949  0.00  0.00           H+0
HETATM   94  H   UNK     0     -10.027  -0.283   1.301  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.595   1.049   0.001  0.00  0.00           H+0
HETATM   96  H   UNK     0      -9.493   2.787  -0.552  0.00  0.00           H+0
HETATM   97  H   UNK     0     -10.609   1.429  -0.144  0.00  0.00           H+0
HETATM   98  H   UNK     0      -9.529   1.226  -1.564  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.966   3.669   2.485  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.779   3.071   2.887  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.403   2.288   4.760  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.412   0.701   3.929  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.873   0.697   5.915  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.050   0.327   4.377  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.628   2.741   5.586  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.201   1.164   6.232  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.246   2.461   1.522  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.516   1.005  -1.017  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.617   2.450  -0.586  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.880   0.897  -0.203  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3   58                                                  
CONECT    3    2    4   59                                                  
CONECT    4    3    5   60                                                  
CONECT    5    4    6   61                                                  
CONECT    6    5    7   62                                                  
CONECT    7    6    8   63                                                  
CONECT    8    7    9   64                                                  
CONECT    9    8   10   65                                                  
CONECT   10    9   11   66                                                  
CONECT   11   10   12   67                                                  
CONECT   12   11   13   68                                                  
CONECT   13   12   14   69                                                  
CONECT   14   13   15   70                                                  
CONECT   15   14   16   71                                                  
CONECT   16   15   17   72                                                  
CONECT   17   16   18   73                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20   74   75   76                                             
CONECT   22   20   23   53   77                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   78                                                  
CONECT   26   25   27   31   79                                             
CONECT   27   26   28   80   81                                             
CONECT   28   27   29   30   82                                             
CONECT   29   28   83   84   85                                             
CONECT   30   28   86   87   88                                             
CONECT   31   26   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   89                                                  
CONECT   34   33   35   36   90                                             
CONECT   35   34   91   92   93                                             
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   94                                                  
CONECT   39   38   40   41   95                                             
CONECT   40   39   96   97   98                                             
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   99                                                  
CONECT   44   43   45   50  100                                             
CONECT   45   44   46  101  102                                             
CONECT   46   45   47  103  104                                             
CONECT   47   46   48   49                                                  
CONECT   48   47  105  106                                                  
CONECT   49   47                                                            
CONECT   50   44   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   22  107                                             
CONECT   54   53  108  109  110                                             
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   17                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   30                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   35                                                            
CONECT   93   35                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
CONECT   97   40                                                            
CONECT   98   40                                                            
CONECT   99   43                                                            
CONECT  100   44                                                            
CONECT  101   45                                                            
CONECT  102   45                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
CONECT  105   48                                                            
CONECT  106   48                                                            
CONECT  107   53                                                            
CONECT  108   54                                                            
CONECT  109   54                                                            
CONECT  110   54                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  220    0
END

RDKit          3D

110110  0  0  0  0  0  0  0  0999 V2000
   19.0204    1.8369   -4.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9730    0.7872   -4.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7891    1.1215   -3.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6974    0.2078   -3.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5522    0.6715   -2.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3746   -0.1518   -2.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2544    0.3685   -2.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0456   -0.3202   -1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9752    0.3657   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   -0.3333   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    0.3112   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284   -0.4062   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680    0.0729   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517   -0.6909    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550   -0.7100    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572   -0.7681    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572    0.2222    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063   -0.1109    1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -1.2868    1.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621    0.7919    2.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368    2.0772    2.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674    0.5171    2.1616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1479   -0.8533    2.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838   -1.3146    3.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   -1.8194    1.2720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -1.7822   -0.0059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0755   -2.0142   -1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260   -2.0396   -2.4672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4908   -2.2882   -3.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333   -0.8614   -2.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1596   -2.9087   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7393   -4.0295   -0.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5413   -2.7400    0.0709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2859   -1.6172   -0.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6337   -1.9003   -1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5869   -1.4869    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2151   -2.5862    0.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1474   -0.2658    0.7118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5957    1.0423    0.4233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5969    1.6721   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7289    1.8806    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9343    1.8891    2.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    2.6237    2.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4548    2.2251    2.7952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7847    1.5978    4.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5842    1.1258    4.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933    2.2768    5.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    2.0467    5.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0874    3.4809    4.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8470    1.1141    1.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4207   -0.0102    2.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8497    1.3394    1.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856    1.3943    1.1169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8601    1.4073   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0495    2.2183   -5.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7574    2.6722   -3.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9928    1.4592   -3.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1783   -0.2270   -4.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6522    2.1881   -3.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7872   -0.8373   -3.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5016    1.7591   -2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4384   -1.2206   -2.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2705    1.4850   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9963   -1.3931   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0431    1.4295   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7088   -1.4033   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7117    1.3860   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785   -1.5259   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2057    1.1782   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040   -1.8312   -0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -1.8504    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -1.7651    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.2167    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    2.6571    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456    1.8917    3.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723    2.6560    3.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220    1.1165    3.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021   -2.8504    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695   -0.8867   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809   -3.0533   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -1.2847   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046   -2.9301   -2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -1.7971   -3.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   -1.6970   -4.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035   -3.3483   -3.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721   -0.0379   -3.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711   -0.4425   -2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1232   -1.1814   -3.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0887   -3.4452    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6960   -0.6770   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7900   -2.3997   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8034   -0.9176   -2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5164   -2.5469   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0268   -0.2828    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5950    1.0494    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4929    2.7872   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6088    1.4291   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5286    1.2265   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9663    3.6692    2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785    3.0707    2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4033    2.2884    4.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4121    0.7013    3.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8734    0.6971    5.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498    0.3274    4.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276    2.7406    5.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    1.1638    6.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456    2.4608    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5161    1.0052   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167    2.4497   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    0.8966   -0.2029 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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 54110  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-[(3S,6S,9S,12S,15S,16R)-5,8,11,14-Tetrahydroxy-6,9,16-trimethyl-15-[(4E,6E,8E,10E,12E,14E,16E)-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamido]-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]propanimidate	Generator

Chemical Formula

C₄₀H₅₆N₆O₈

Average Mass

748.9220 Da

Monoisotopic Mass

748.41596 Da

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E,16E)-N-[(3S,6S,9S,12S,15S,16R)-3-(2-carbamoylethyl)-6,9,16-trimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C(=O)N(C)[C@H]1[C@@H](C)OC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O

InChI Identifier

InChI=1S/C40H56N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(48)46(7)35-30(6)54-40(53)31(24-25-33(41)47)44-37(50)29(5)42-36(49)28(4)43-38(51)32(26-27(2)3)45-39(35)52/h8-23,27-32,35H,24-26H2,1-7H3,(H2,41,47)(H,42,49)(H,43,51)(H,44,50)(H,45,52)/b9-8+,11-10+,13-12+,15-14+,17-16+,19-18+,21-20+,23-22+/t28-,29-,30+,31-,32-,35-/m0/s1

InChI Key

OPTHDMYHZAOJMC-GHQGPCFMSA-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
Stigmatella	NPAtlas	15651040

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
N-acyl-l-glutamine
Alpha-amino acid or derivatives
Fatty amide
Fatty acyl
N-acyl-amine
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

cyclodepsipeptide (CHEBI:80046 )

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	4.41	ALOGPS
logP	2.28	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	10.46	ChemAxon
pKa (Strongest Basic)	-0.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	206.1 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	215.34 m³·mol⁻¹	ChemAxon
Polarizability	85.3 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003195

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30792053

KEGG Compound ID

C15716

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23724553

PDB ID

Not Available

ChEBI ID

80046

Good Scents ID

Not Available

References

General References

Showing NP-Card for Myxochromide S3 (NP0005656)

MOL for NP0005656 (Myxochromide S3)

3D MOL for NP0005656 (Myxochromide S3)

3D SDF for NP0005656 (Myxochromide S3)

3D-SDF for NP0005656 (Myxochromide S3)

PDB for NP0005656 (Myxochromide S3)

3D PDB for NP0005656 (Myxochromide S3)

SMILES for NP0005656 (Myxochromide S3)

INCHI for NP0005656 (Myxochromide S3)

Structure for NP0005656 (Myxochromide S3)

3D Structure for NP0005656 (Myxochromide S3)