NP-MRD: Showing NP-Card for Myxochromide S1 (NP0005654)

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Record Information

Version

1.0

Created at

2020-12-09 02:50:54 UTC

Updated at

2021-07-15 16:52:37 UTC

NP-MRD ID

NP0005654

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Myxochromide S1

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)-N-methylhexadeca-2,4,6,8,10,12,14-heptaenamido]-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 S1 is found in Stigmatella. It was first documented in 2005 (PMID: 15651040). 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)-N-methylhexadeca-2,4,6,8,10,12,14-heptaenamido]-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          

106106  0  0  0  0            999 V2000
   14.8707    1.0431    1.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4632    0.7047    1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7927    0.0903    2.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3743   -0.2012    2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2632   -0.5369    2.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5718    0.0042    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2803   -0.2369    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7167    0.2159   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7085    0.2574   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2813    0.9279   -2.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553    0.3352   -2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3360    0.7849   -4.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392    0.2239   -3.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671   -0.4616   -3.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974   -0.9112   -2.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -1.5355   -2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -1.7516   -3.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471   -1.7285   -0.7131 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -1.9171    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -1.5873   -0.3705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5263   -0.0812   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432    0.0774   -1.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717    0.9564   -0.2184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    2.3246    0.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7087    3.1684   -0.7840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8575    4.5713   -0.8713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5949    4.7434   -2.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    5.0599    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286    2.5622    1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145    3.0200    2.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671    2.3533    1.9074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9019    1.1544    1.8405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8344    0.5709    3.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3228    1.5300    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9615    2.0506    2.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9468    1.3494    0.2292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8889    0.2570   -0.6850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6107    0.8283   -1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6077   -0.1463   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728    0.7701   -1.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8435   -1.3066   -0.9714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0595   -2.4206   -0.1082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4966   -3.6671   -0.7418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8772   -4.8837    0.1056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2439   -6.0140   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9666   -7.0255   -1.3170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -6.0629   -0.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -2.1762    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8018   -2.4979    2.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   -1.6874    1.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   -1.9342    0.9697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9637   -1.0287    2.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4812    0.2555    2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2761    1.4908    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7838    1.9177    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9841    0.9031    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1850   -0.1494    3.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2314    0.9992    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7220   -1.1153    2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0879    0.4396    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7603   -0.6817    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5621    0.1349   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7209   -0.0937   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    1.4398   -2.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244   -0.3847   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750    1.2255   -4.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355    0.7053   -2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -0.4953   -4.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -0.8570   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -1.0104    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206   -2.5553    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -2.5614   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520   -2.0912   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    0.8437   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    2.6955    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406    2.6576   -1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    2.7493   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    5.2284   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083    4.6674   -2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    3.9699   -2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659    5.7790   -2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5272    5.8410   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6706    4.2220    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    5.3833    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5941    3.2171    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585    0.4028    1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160    0.2563    3.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4281    1.4119    3.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146   -0.1606    3.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5903    2.2010    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5616   -0.5723   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4745    0.2071   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8509    1.8800   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9187    0.6916   -2.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247   -1.3366   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0792   -2.5240    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9529   -3.7894   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283   -3.6786   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614   -4.7288    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704   -4.9665    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902   -8.0383   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6979   -6.8513   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -2.9566    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -0.2345    2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930   -0.5137    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -1.6046    3.0084 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 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
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 42 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 20  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  2 56  1  0  0  0  0
  3 57  1  0  0  0  0
  4 58  1  0  0  0  0
  5 59  1  0  0  0  0
  6 60  1  0  0  0  0
  7 61  1  0  0  0  0
  8 62  1  0  0  0  0
  9 63  1  0  0  0  0
 10 64  1  0  0  0  0
 11 65  1  0  0  0  0
 12 66  1  0  0  0  0
 13 67  1  0  0  0  0
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 15 69  1  0  0  0  0
 19 70  1  0  0  0  0
 19 71  1  0  0  0  0
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 28 84  1  0  0  0  0
 31 85  1  0  0  0  0
 32 86  1  6  0  0  0
 33 87  1  0  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
 36 90  1  0  0  0  0
 37 91  1  1  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 41 95  1  0  0  0  0
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 43 97  1  0  0  0  0
 43 98  1  0  0  0  0
 44 99  1  0  0  0  0
 44100  1  0  0  0  0
 46101  1  0  0  0  0
 46102  1  0  0  0  0
 51103  1  1  0  0  0
 52104  1  0  0  0  0
 52105  1  0  0  0  0
 52106  1  0  0  0  0
M  END

     RDKit          3D

106106  0  0  0  0  0  0  0  0999 V2000
   14.8707    1.0431    1.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4632    0.7047    1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7927    0.0903    2.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3743   -0.2012    2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2632   -0.5369    2.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5718    0.0042    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2803   -0.2369    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7167    0.2159   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7085    0.2574   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2813    0.9279   -2.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553    0.3352   -2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3360    0.7849   -4.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392    0.2239   -3.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671   -0.4616   -3.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974   -0.9112   -2.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -1.5355   -2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -1.7516   -3.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471   -1.7285   -0.7131 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -1.9171    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -1.5873   -0.3705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5263   -0.0812   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432    0.0774   -1.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717    0.9564   -0.2184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    2.3246    0.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7087    3.1684   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575    4.5713   -0.8713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5949    4.7434   -2.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    5.0599    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286    2.5622    1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145    3.0200    2.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671    2.3533    1.9074 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118033D          

106106  0  0  0  0            999 V2000
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  1 53  1  0  0  0  0
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  1 55  1  0  0  0  0
  2 56  1  0  0  0  0
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 52106  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005654

> <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])([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/C38H54N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(46)44(7)33-28(6)52-38(51)29(22-23-31(39)45)42-35(48)27(5)40-34(47)26(4)41-36(49)30(24-25(2)3)43-37(33)50/h8-21,25-30,33H,22-24H2,1-7H3,(H2,39,45)(H,40,47)(H,41,49)(H,42,48)(H,43,50)/b9-8+,11-10+,13-12+,15-14+,17-16+,19-18+,21-20+/t26-,27-,28+,29-,30-,33-/m0/s1

> <INCHI_KEY>
BHYCLFCOZPICKT-CNDSVILGSA-N

> <FORMULA>
C38H54N6O8

> <MOLECULAR_WEIGHT>
722.884

> <EXACT_MASS>
722.400312723

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
82.41786480253344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,8E,10E,12E,14E)-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-methylhexadeca-2,4,6,8,10,12,14-heptaenamide

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
1.7521104266666676

> <ALOGPS_LOGS>
-5.39

> <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>
205.01670000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,8E,10E,12E,14E)-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-methylhexadeca-2,4,6,8,10,12,14-heptaenamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106106  0  0  0  0  0  0  0  0999 V2000
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   -1.3664   -2.9566    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -0.2345    2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930   -0.5137    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -1.6046    3.0084 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
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 24 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 42 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 51 20  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  3 57  1  0
  4 58  1  0
  5 59  1  0
  6 60  1  0
  7 61  1  0
  8 62  1  0
  9 63  1  0
 10 64  1  0
 11 65  1  0
 12 66  1  0
 13 67  1  0
 14 68  1  0
 15 69  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  6
 23 74  1  0
 24 75  1  1
 25 76  1  0
 25 77  1  0
 26 78  1  6
 27 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 28 84  1  0
 31 85  1  0
 32 86  1  6
 33 87  1  0
 33 88  1  0
 33 89  1  0
 36 90  1  0
 37 91  1  1
 38 92  1  0
 38 93  1  0
 38 94  1  0
 41 95  1  0
 42 96  1  1
 43 97  1  0
 43 98  1  0
 44 99  1  0
 44100  1  0
 46101  1  0
 46102  1  0
 51103  1  1
 52104  1  0
 52105  1  0
 52106  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      14.871   1.043   1.892  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.463   0.705   1.625  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.793   0.090   2.596  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.374  -0.201   2.279  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.263  -0.537   2.211  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.572   0.004   0.860  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.280  -0.237   0.851  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.717   0.216  -0.398  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.708   0.257  -0.860  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.281   0.928  -2.502  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.355   0.335  -2.394  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.336   0.785  -4.021  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.439   0.224  -3.622  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.167  -0.462  -3.309  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.897  -0.911  -2.193  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.519  -1.536  -2.110  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.089  -1.752  -3.156  0.00  0.00           O+0
HETATM   18  N   UNK     0       0.147  -1.728  -0.713  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.212  -1.917   0.187  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.172  -1.587  -0.371  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.526  -0.081  -0.719  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.943   0.077  -1.930  0.00  0.00           O+0
HETATM   23  N   UNK     0      -2.172   0.956  -0.218  0.00  0.00           N+0
HETATM   24  C   UNK     0      -2.014   2.325   0.275  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.709   3.168  -0.784  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.857   4.571  -0.871  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.595   4.743  -2.265  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.945   5.060   0.101  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.729   2.562   1.552  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.014   3.020   2.552  0.00  0.00           O+0
HETATM   31  N   UNK     0      -4.067   2.353   1.907  0.00  0.00           N+0
HETATM   32  C   UNK     0      -4.902   1.154   1.841  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.834   0.571   3.243  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.323   1.530   1.512  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.962   2.051   2.500  0.00  0.00           O+0
HETATM   36  N   UNK     0      -6.947   1.349   0.229  0.00  0.00           N+0
HETATM   37  C   UNK     0      -6.889   0.257  -0.685  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.611   0.828  -1.975  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.608  -0.146  -1.193  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.073   0.770  -1.985  0.00  0.00           O+0
HETATM   41  N   UNK     0      -4.843  -1.307  -0.971  0.00  0.00           N+0
HETATM   42  C   UNK     0      -5.059  -2.421  -0.108  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.497  -3.667  -0.742  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.877  -4.884   0.106  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.244  -6.014  -0.615  0.00  0.00           C+0
HETATM   46  N   UNK     0      -4.967  -7.026  -1.317  0.00  0.00           N+0
HETATM   47  O   UNK     0      -2.923  -6.063  -0.611  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.180  -2.176   1.184  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.802  -2.498   2.219  0.00  0.00           O+0
HETATM   50  O   UNK     0      -3.023  -1.687   1.014  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.657  -1.934   0.970  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.964  -1.029   2.089  0.00  0.00           C+0
HETATM   53  H   UNK     0      15.481   0.256   2.292  0.00  0.00           H+0
HETATM   54  H   UNK     0      15.276   1.491   0.904  0.00  0.00           H+0
HETATM   55  H   UNK     0      14.784   1.918   2.669  0.00  0.00           H+0
HETATM   56  H   UNK     0      12.984   0.903   0.680  0.00  0.00           H+0
HETATM   57  H   UNK     0      13.185  -0.149   3.506  0.00  0.00           H+0
HETATM   58  H   UNK     0      11.231   0.999   1.621  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.722  -1.115   2.837  0.00  0.00           H+0
HETATM   60  H   UNK     0      10.088   0.440   0.141  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.760  -0.682   1.676  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.562   0.135  -1.323  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.721  -0.094  -0.509  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.172   1.440  -2.525  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.824  -0.385  -2.027  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.075   1.226  -4.282  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.535   0.705  -2.278  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.534  -0.495  -4.248  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.482  -0.857  -1.320  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.722  -1.010   0.523  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.921  -2.555   1.069  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.996  -2.561  -0.331  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.752  -2.091  -1.212  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.283   0.844  -0.253  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.008   2.696   0.378  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.441   2.658  -1.798  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.831   2.749  -0.744  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.996   5.228  -0.861  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.708   4.667  -2.072  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.245   3.970  -2.911  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.366   5.779  -2.595  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.527   5.841  -0.444  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.671   4.222   0.162  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.559   5.383   1.038  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.594   3.217   2.336  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.559   0.403   1.159  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.816   0.256   3.676  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.428   1.412   3.921  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.015  -0.161   3.268  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.590   2.201   0.023  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.562  -0.572  -0.418  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.475   0.207  -2.189  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.851   1.880  -1.840  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.919   0.692  -2.831  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.925  -1.337  -1.580  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.079  -2.524   0.131  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.953  -3.789  -1.724  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.428  -3.679  -0.877  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.461  -4.729   1.119  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.970  -4.966   0.095  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.690  -8.038  -1.102  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.698  -6.851  -1.983  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.366  -2.957   1.271  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.720  -0.235   2.277  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.093  -0.514   1.707  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.859  -1.605   3.008  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3   56                                                  
CONECT    3    2    4   57                                                  
CONECT    4    3    5   58                                                  
CONECT    5    4    6   59                                                  
CONECT    6    5    7   60                                                  
CONECT    7    6    8   61                                                  
CONECT    8    7    9   62                                                  
CONECT    9    8   10   63                                                  
CONECT   10    9   11   64                                                  
CONECT   11   10   12   65                                                  
CONECT   12   11   13   66                                                  
CONECT   13   12   14   67                                                  
CONECT   14   13   15   68                                                  
CONECT   15   14   16   69                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18   70   71   72                                             
CONECT   20   18   21   51   73                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   74                                                  
CONECT   24   23   25   29   75                                             
CONECT   25   24   26   76   77                                             
CONECT   26   25   27   28   78                                             
CONECT   27   26   79   80   81                                             
CONECT   28   26   82   83   84                                             
CONECT   29   24   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   85                                                  
CONECT   32   31   33   34   86                                             
CONECT   33   32   87   88   89                                             
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   90                                                  
CONECT   37   36   38   39   91                                             
CONECT   38   37   92   93   94                                             
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   95                                                  
CONECT   42   41   43   48   96                                             
CONECT   43   42   44   97   98                                             
CONECT   44   43   45   99  100                                             
CONECT   45   44   46   47                                                  
CONECT   46   45  101  102                                                  
CONECT   47   45                                                            
CONECT   48   42   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   20  103                                             
CONECT   52   51  104  105  106                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62    8                                                            
CONECT   63    9                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   28                                                            
CONECT   84   28                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   33                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
CONECT   99   44                                                            
CONECT  100   44                                                            
CONECT  101   46                                                            
CONECT  102   46                                                            
CONECT  103   51                                                            
CONECT  104   52                                                            
CONECT  105   52                                                            
CONECT  106   52                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  212    0
END

RDKit          3D

106106  0  0  0  0  0  0  0  0999 V2000
   14.8707    1.0431    1.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4632    0.7047    1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7927    0.0903    2.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3743   -0.2012    2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2632   -0.5369    2.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5718    0.0042    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2803   -0.2369    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7167    0.2159   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7085    0.2574   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2813    0.9279   -2.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553    0.3352   -2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3360    0.7849   -4.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392    0.2239   -3.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671   -0.4616   -3.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974   -0.9112   -2.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -1.5355   -2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -1.7516   -3.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471   -1.7285   -0.7131 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -1.9171    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -1.5873   -0.3705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5263   -0.0812   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432    0.0774   -1.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717    0.9564   -0.2184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    2.3246    0.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7087    3.1684   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575    4.5713   -0.8713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5949    4.7434   -2.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    5.0599    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286    2.5622    1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145    3.0200    2.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671    2.3533    1.9074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9019    1.1544    1.8405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8344    0.5709    3.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3228    1.5300    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9615    2.0506    2.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9468    1.3494    0.2292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8889    0.2570   -0.6850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6107    0.8283   -1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6077   -0.1463   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728    0.7701   -1.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8435   -1.3066   -0.9714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0595   -2.4206   -0.1082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4966   -3.6671   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772   -4.8837    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439   -6.0140   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9666   -7.0255   -1.3170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -6.0629   -0.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -2.1762    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8018   -2.4979    2.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   -1.6874    1.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   -1.9342    0.9697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9637   -1.0287    2.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4812    0.2555    2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2761    1.4908    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7838    1.9177    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9841    0.9031    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1850   -0.1494    3.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2314    0.9992    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7220   -1.1153    2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0879    0.4396    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5621    0.1349   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8244   -0.3847   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750    1.2255   -4.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355    0.7053   -2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -0.4953   -4.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -0.8570   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9206   -2.5553    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -2.5614   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520   -2.0912   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    0.8437   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    2.6955    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406    2.6576   -1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    2.7493   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    5.2284   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083    4.6674   -2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    3.9699   -2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659    5.7790   -2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5272    5.8410   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6706    4.2220    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    5.3833    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5941    3.2171    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585    0.4028    1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160    0.2563    3.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4281    1.4119    3.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146   -0.1606    3.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5903    2.2010    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5616   -0.5723   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4745    0.2071   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8509    1.8800   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9187    0.6916   -2.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247   -1.3366   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0792   -2.5240    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9529   -3.7894   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283   -3.6786   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614   -4.7288    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704   -4.9665    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902   -8.0383   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6979   -6.8513   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -2.9566    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -0.2345    2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930   -0.5137    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -1.6046    3.0084 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
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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)-N-methylhexadeca-2,4,6,8,10,12,14-heptaenamido]-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]propanimidate	Generator

Chemical Formula

C₃₈H₅₄N₆O₈

Average Mass

722.8840 Da

Monoisotopic Mass

722.40031 Da

IUPAC Name

(2E,8E,10E,12E,14E)-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-methylhexadeca-2,4,6,8,10,12,14-heptaenamide

Traditional Name

CAS Registry Number

Not Available

SMILES

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/C38H54N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(46)44(7)33-28(6)52-38(51)29(22-23-31(39)45)42-35(48)27(5)40-34(47)26(4)41-36(49)30(24-25(2)3)43-37(33)50/h8-21,25-30,33H,22-24H2,1-7H3,(H2,39,45)(H,40,47)(H,41,49)(H,42,48)(H,43,50)/b9-8+,11-10+,13-12+,15-14+,17-16+,19-18+,21-20+/t26-,27-,28+,29-,30-,33-/m0/s1

InChI Key

BHYCLFCOZPICKT-CNDSVILGSA-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:80044 )

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	3.84	ALOGPS
logP	1.75	ChemAxon
logS	-5.4	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	13	ChemAxon
Refractivity	205.02 m³·mol⁻¹	ChemAxon
Polarizability	82.42 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

NPA001302

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30792055

KEGG Compound ID

C15714

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23724551

PDB ID

Not Available

ChEBI ID

80044

Good Scents ID

Not Available

References

General References

Wenzel SC, Kunze B, Hofle G, Silakowski B, Scharfe M, Blocker H, Muller R: Structure and biosynthesis of myxochromides S1-3 in Stigmatella aurantiaca: evidence for an iterative bacterial type I polyketide synthase and for module skipping in nonribosomal peptide biosynthesis. Chembiochem. 2005 Feb;6(2):375-85. doi: 10.1002/cbic.200400282. [PubMed:15651040 ]

Showing NP-Card for Myxochromide S1 (NP0005654)

MOL for NP0005654 (Myxochromide S1)

3D MOL for NP0005654 (Myxochromide S1)

3D SDF for NP0005654 (Myxochromide S1)

3D-SDF for NP0005654 (Myxochromide S1)

PDB for NP0005654 (Myxochromide S1)

3D PDB for NP0005654 (Myxochromide S1)

SMILES for NP0005654 (Myxochromide S1)

INCHI for NP0005654 (Myxochromide S1)

Structure for NP0005654 (Myxochromide S1)

3D Structure for NP0005654 (Myxochromide S1)