NP-MRD: Showing NP-Card for Lipoamicoumacin A (NP0010687)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 20:07:20 UTC

Updated at

2021-07-15 17:06:48 UTC

NP-MRD ID

NP0010687

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lipoamicoumacin A

Provided By

NPAtlas

Description

Lipoamicoumacin A belongs to the class of organic compounds known as asparagine and derivatives. Asparagine and derivatives are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Lipoamicoumacin A is found in Bacillus. Based on a literature review very few articles have been published on Lipoamicoumacin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121333D          

104106  0  0  0  0            999 V2000
   14.3149    1.0516   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2453    0.2631   -1.4681 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0746    1.0263   -2.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9827    0.3168   -0.6731 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8470   -0.4583   -1.2671 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5953   -0.3132   -0.4142 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0146    1.0662   -0.4016 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4409    1.4543   -1.7355 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2668    0.5704   -2.1353 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1631    0.6532   -1.1274 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9869   -0.2126   -1.5414 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9060   -0.0941   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    0.6315    0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -0.7587   -0.6332 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -0.7221    0.3197 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3396    0.7813    0.6871 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2078    0.8105    1.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    0.6488    3.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    0.9696    1.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267   -1.3160   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447   -1.4887   -1.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -1.7021    0.7810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830   -2.2282    0.3526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9249   -3.7615    0.4837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4188   -3.9426    1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -5.1038    2.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350   -2.7222    2.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555   -1.8594    1.3412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4304   -2.2560    0.8945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4429   -3.5115    0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0670   -1.2235   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842   -1.1229   -1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1826   -0.5444    0.4084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2874    0.1298    0.8417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1544    1.2069    1.8744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5862    0.7502    3.1850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4495   -0.2940    3.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553    1.9224    4.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2585    0.6501   -0.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9052   -0.4469   -1.0089 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0096    0.1734   -1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1883   -0.4921   -2.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1842    0.0760   -2.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0629    1.3536   -3.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8777    2.0369   -3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7407    3.3388   -3.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8802    1.4729   -2.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6640    2.2097   -1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5012    3.3789   -2.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7186    1.5646   -1.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0508    1.4707   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7877    1.8949   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7005    0.3810    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5943   -0.7320   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0837    1.3866   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4625    1.9228   -2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6160    0.4589   -3.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7340    1.3793   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2537   -0.1196    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1106   -1.5387   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7093   -0.1827   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8213   -1.0325   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9097   -0.5432    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8077    1.8380   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2636    1.1621    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    1.3314   -2.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330    2.4946   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9065    0.9508   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6152   -0.4673   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642    0.2997   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7887    1.6870   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255    0.1595   -2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429   -1.2650   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -1.3805   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -1.0898    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049    1.3103   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    1.1235    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.9729    3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347    0.1628    3.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565   -1.6156    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -1.9699   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464   -4.1729   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -4.1332    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -0.8004    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794   -2.2550    1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511   -4.2408    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430    0.2039   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9973   -0.7089    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5880    2.0640    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1865    1.6114    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5718    0.3128    3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2906   -0.1890    4.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1684   -1.3408    3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5187   -0.1184    3.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4905    2.3545    4.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8879    2.7316    3.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730    1.6469    5.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0842    1.1444    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3008   -1.2325   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1635   -0.8759   -1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2972   -1.4935   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0812   -0.5363   -2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8373    1.8133   -3.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4313    3.8314   -4.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  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
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 28 23  1  0  0  0  0
 50 39  1  0  0  0  0
 47 41  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  6  0  0  0
  3 55  1  0  0  0  0
  3 56  1  0  0  0  0
  3 57  1  0  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
  5 60  1  0  0  0  0
  5 61  1  0  0  0  0
  6 62  1  0  0  0  0
  6 63  1  0  0  0  0
  7 64  1  0  0  0  0
  7 65  1  0  0  0  0
  8 66  1  0  0  0  0
  8 67  1  0  0  0  0
  9 68  1  0  0  0  0
  9 69  1  0  0  0  0
 10 70  1  0  0  0  0
 10 71  1  0  0  0  0
 11 72  1  0  0  0  0
 11 73  1  0  0  0  0
 14 74  1  0  0  0  0
 15 75  1  1  0  0  0
 16 76  1  0  0  0  0
 16 77  1  0  0  0  0
 18 78  1  0  0  0  0
 18 79  1  0  0  0  0
 22 80  1  0  0  0  0
 23 81  1  6  0  0  0
 24 82  1  0  0  0  0
 24 83  1  0  0  0  0
 28 84  1  1  0  0  0
 29 85  1  1  0  0  0
 30 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 88  1  1  0  0  0
 35 89  1  0  0  0  0
 35 90  1  0  0  0  0
 36 91  1  6  0  0  0
 37 92  1  0  0  0  0
 37 93  1  0  0  0  0
 37 94  1  0  0  0  0
 38 95  1  0  0  0  0
 38 96  1  0  0  0  0
 38 97  1  0  0  0  0
 39 98  1  1  0  0  0
 40 99  1  0  0  0  0
 40100  1  0  0  0  0
 42101  1  0  0  0  0
 43102  1  0  0  0  0
 44103  1  0  0  0  0
 46104  1  0  0  0  0
M  END

     RDKit          3D

104106  0  0  0  0  0  0  0  0999 V2000
   14.3149    1.0516   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2453    0.2631   -1.4681 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0746    1.0263   -2.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9827    0.3168   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8470   -0.4583   -1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5953   -0.3132   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146    1.0662   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4409    1.4543   -1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2668    0.5704   -2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631    0.6532   -1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -0.2126   -1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060   -0.0941   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    0.6315    0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -0.7587   -0.6332 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -0.7221    0.3197 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3396    0.7813    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078    0.8105    1.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    0.6488    3.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    0.9696    1.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267   -1.3160   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447   -1.4887   -1.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -1.7021    0.7810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830   -2.2282    0.3526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9249   -3.7615    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -3.9426    1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -5.1038    2.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350   -2.7222    2.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555   -1.8594    1.3412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4304   -2.2560    0.8945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4429   -3.5115    0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0670   -1.2235   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842   -1.1229   -1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1826   -0.5444    0.4084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2874    0.1298    0.8417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1544    1.2069    1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5862    0.7502    3.1850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4495   -0.2940    3.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553    1.9224    4.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2585    0.6501   -0.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9052   -0.4469   -1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0096    0.1734   -1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1883   -0.4921   -2.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1842    0.0760   -2.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0629    1.3536   -3.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8777    2.0369   -3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7407    3.3388   -3.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8802    1.4729   -2.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6640    2.2097   -1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5012    3.3789   -2.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7186    1.5646   -1.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0508    1.4707   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7877    1.8949   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7005    0.3810    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5943   -0.7320   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0837    1.3866   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4625    1.9228   -2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6160    0.4589   -3.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7340    1.3793   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2537   -0.1196    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1106   -1.5387   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7093   -0.1827   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8213   -1.0325   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9097   -0.5432    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8077    1.8380   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2636    1.1621    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    1.3314   -2.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330    2.4946   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9065    0.9508   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6152   -0.4673   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642    0.2997   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7887    1.6870   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255    0.1595   -2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429   -1.2650   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -1.3805   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -1.0898    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049    1.3103   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    1.1235    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.9729    3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347    0.1628    3.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565   -1.6156    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -1.9699   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464   -4.1729   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -4.1332    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -0.8004    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794   -2.2550    1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511   -4.2408    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430    0.2039   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9973   -0.7089    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5880    2.0640    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1865    1.6114    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5718    0.3128    3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2906   -0.1890    4.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1684   -1.3408    3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5187   -0.1184    3.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4905    2.3545    4.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8879    2.7316    3.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730    1.6469    5.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0842    1.1444    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3008   -1.2325   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1635   -0.8759   -1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2972   -1.4935   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0812   -0.5363   -2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8373    1.8133   -3.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4313    3.8314   -4.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 34 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 28 23  1  0
 50 39  1  0
 47 41  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  6
  3 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 14 74  1  0
 15 75  1  1
 16 76  1  0
 16 77  1  0
 18 78  1  0
 18 79  1  0
 22 80  1  0
 23 81  1  6
 24 82  1  0
 24 83  1  0
 28 84  1  1
 29 85  1  1
 30 86  1  0
 33 87  1  0
 34 88  1  1
 35 89  1  0
 35 90  1  0
 36 91  1  6
 37 92  1  0
 37 93  1  0
 37 94  1  0
 38 95  1  0
 38 96  1  0
 38 97  1  0
 39 98  1  1
 40 99  1  0
 40100  1  0
 42101  1  0
 43102  1  0
 44103  1  0
 46104  1  0
M  END


  Mrv1652307012121333D          

104106  0  0  0  0            999 V2000
   14.3149    1.0516   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2453    0.2631   -1.4681 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0746    1.0263   -2.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9827    0.3168   -0.6731 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8470   -0.4583   -1.2671 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5953   -0.3132   -0.4142 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0146    1.0662   -0.4016 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4409    1.4543   -1.7355 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2668    0.5704   -2.1353 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1631    0.6532   -1.1274 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9869   -0.2126   -1.5414 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9060   -0.0941   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    0.6315    0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -0.7587   -0.6332 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -0.7221    0.3197 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3396    0.7813    0.6871 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2078    0.8105    1.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    0.6488    3.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    0.9696    1.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267   -1.3160   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447   -1.4887   -1.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -1.7021    0.7810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830   -2.2282    0.3526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9249   -3.7615    0.4837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4188   -3.9426    1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -5.1038    2.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350   -2.7222    2.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555   -1.8594    1.3412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4304   -2.2560    0.8945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4429   -3.5115    0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0670   -1.2235   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842   -1.1229   -1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1826   -0.5444    0.4084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2874    0.1298    0.8417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1544    1.2069    1.8744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5862    0.7502    3.1850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4495   -0.2940    3.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553    1.9224    4.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2585    0.6501   -0.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9052   -0.4469   -1.0089 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0096    0.1734   -1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1883   -0.4921   -2.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1842    0.0760   -2.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0629    1.3536   -3.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8777    2.0369   -3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7407    3.3388   -3.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8802    1.4729   -2.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6640    2.2097   -1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5012    3.3789   -2.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7186    1.5646   -1.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0508    1.4707   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7877    1.8949   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7005    0.3810    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5943   -0.7320   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0837    1.3866   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4625    1.9228   -2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6160    0.4589   -3.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7340    1.3793   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2537   -0.1196    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1106   -1.5387   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7093   -0.1827   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8213   -1.0325   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9097   -0.5432    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8077    1.8380   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2636    1.1621    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    1.3314   -2.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330    2.4946   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9065    0.9508   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6152   -0.4673   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642    0.2997   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7887    1.6870   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255    0.1595   -2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429   -1.2650   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -1.3805   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -1.0898    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049    1.3103   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    1.1235    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.9729    3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347    0.1628    3.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565   -1.6156    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -1.9699   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464   -4.1729   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -4.1332    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -0.8004    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794   -2.2550    1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511   -4.2408    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430    0.2039   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9973   -0.7089    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5880    2.0640    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1865    1.6114    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5718    0.3128    3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2906   -0.1890    4.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1684   -1.3408    3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5187   -0.1184    3.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4905    2.3545    4.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8879    2.7316    3.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730    1.6469    5.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0842    1.1444    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3008   -1.2325   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1635   -0.8759   -1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2972   -1.4935   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0812   -0.5363   -2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8373    1.8133   -3.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4313    3.8314   -4.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  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
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 28 23  1  0  0  0  0
 50 39  1  0  0  0  0
 47 41  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  6  0  0  0
  3 55  1  0  0  0  0
  3 56  1  0  0  0  0
  3 57  1  0  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
  5 60  1  0  0  0  0
  5 61  1  0  0  0  0
  6 62  1  0  0  0  0
  6 63  1  0  0  0  0
  7 64  1  0  0  0  0
  7 65  1  0  0  0  0
  8 66  1  0  0  0  0
  8 67  1  0  0  0  0
  9 68  1  0  0  0  0
  9 69  1  0  0  0  0
 10 70  1  0  0  0  0
 10 71  1  0  0  0  0
 11 72  1  0  0  0  0
 11 73  1  0  0  0  0
 14 74  1  0  0  0  0
 15 75  1  1  0  0  0
 16 76  1  0  0  0  0
 16 77  1  0  0  0  0
 18 78  1  0  0  0  0
 18 79  1  0  0  0  0
 22 80  1  0  0  0  0
 23 81  1  6  0  0  0
 24 82  1  0  0  0  0
 24 83  1  0  0  0  0
 28 84  1  1  0  0  0
 29 85  1  1  0  0  0
 30 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 88  1  1  0  0  0
 35 89  1  0  0  0  0
 35 90  1  0  0  0  0
 36 91  1  6  0  0  0
 37 92  1  0  0  0  0
 37 93  1  0  0  0  0
 37 94  1  0  0  0  0
 38 95  1  0  0  0  0
 38 96  1  0  0  0  0
 38 97  1  0  0  0  0
 39 98  1  1  0  0  0
 40 99  1  0  0  0  0
 40100  1  0  0  0  0
 42101  1  0  0  0  0
 43102  1  0  0  0  0
 44103  1  0  0  0  0
 46104  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010687

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)O[C@@]([H])(C([H])([H])C2=C([H])C([H])=C1[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(O[H])[C@@]1([H])OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H54N4O10/c1-20(2)12-9-7-5-6-8-10-15-29(43)38-25(18-28(37)42)34(46)40-24-19-30(44)50-33(24)32(45)35(47)39-23(16-21(3)4)27-17-22-13-11-14-26(41)31(22)36(48)49-27/h11,13-14,20-21,23-25,27,32-33,41,45H,5-10,12,15-19H2,1-4H3,(H2,37,42)(H,38,43)(H,39,47)(H,40,46)/t23-,24-,25-,27-,32-,33-/m0/s1

> <INCHI_KEY>
ZHYMLVQZKWNBCJ-NXHPLVHXSA-N

> <FORMULA>
C36H54N4O10

> <MOLECULAR_WEIGHT>
702.846

> <EXACT_MASS>
702.383993955

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
77.87607638683227

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S,3S)-2-[(S)-hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]carbamoyl})methyl]-5-oxooxolan-3-yl]-2-(10-methylundecanamido)butanediamide

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.699662085666668

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.850602947031717

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.648034117854522

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5279447829733153

> <JCHEM_POLAR_SURFACE_AREA>
223.44999999999996

> <JCHEM_REFRACTIVITY>
181.43409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S,3S)-2-[(S)-hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]carbamoyl})methyl]-5-oxooxolan-3-yl]-2-(10-methylundecanamido)succinamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104106  0  0  0  0  0  0  0  0999 V2000
   14.3149    1.0516   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2453    0.2631   -1.4681 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0746    1.0263   -2.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9827    0.3168   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8470   -0.4583   -1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5953   -0.3132   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146    1.0662   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4409    1.4543   -1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2668    0.5704   -2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631    0.6532   -1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -0.2126   -1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060   -0.0941   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    0.6315    0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -0.7587   -0.6332 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -0.7221    0.3197 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3396    0.7813    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078    0.8105    1.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    0.6488    3.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    0.9696    1.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267   -1.3160   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447   -1.4887   -1.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -1.7021    0.7810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830   -2.2282    0.3526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9249   -3.7615    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -3.9426    1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -5.1038    2.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350   -2.7222    2.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555   -1.8594    1.3412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4304   -2.2560    0.8945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4429   -3.5115    0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0670   -1.2235   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842   -1.1229   -1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1826   -0.5444    0.4084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2874    0.1298    0.8417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1544    1.2069    1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5862    0.7502    3.1850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4495   -0.2940    3.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553    1.9224    4.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2585    0.6501   -0.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9052   -0.4469   -1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0096    0.1734   -1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1883   -0.4921   -2.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1842    0.0760   -2.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0629    1.3536   -3.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8777    2.0369   -3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7407    3.3388   -3.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8802    1.4729   -2.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6640    2.2097   -1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5012    3.3789   -2.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7186    1.5646   -1.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0508    1.4707   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7877    1.8949   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7005    0.3810    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5943   -0.7320   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0837    1.3866   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4625    1.9228   -2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6160    0.4589   -3.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7340    1.3793   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2537   -0.1196    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1106   -1.5387   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7093   -0.1827   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8213   -1.0325   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9097   -0.5432    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8077    1.8380   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2636    1.1621    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    1.3314   -2.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330    2.4946   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9065    0.9508   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6152   -0.4673   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642    0.2997   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7887    1.6870   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255    0.1595   -2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429   -1.2650   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -1.3805   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -1.0898    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049    1.3103   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    1.1235    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.9729    3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347    0.1628    3.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565   -1.6156    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -1.9699   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464   -4.1729   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -4.1332    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -0.8004    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794   -2.2550    1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511   -4.2408    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430    0.2039   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9973   -0.7089    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5880    2.0640    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1865    1.6114    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5718    0.3128    3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2906   -0.1890    4.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1684   -1.3408    3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5187   -0.1184    3.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4905    2.3545    4.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8879    2.7316    3.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730    1.6469    5.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0842    1.1444    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3008   -1.2325   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1635   -0.8759   -1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2972   -1.4935   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0812   -0.5363   -2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8373    1.8133   -3.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4313    3.8314   -4.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 34 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 28 23  1  0
 50 39  1  0
 47 41  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  6
  3 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 14 74  1  0
 15 75  1  1
 16 76  1  0
 16 77  1  0
 18 78  1  0
 18 79  1  0
 22 80  1  0
 23 81  1  6
 24 82  1  0
 24 83  1  0
 28 84  1  1
 29 85  1  1
 30 86  1  0
 33 87  1  0
 34 88  1  1
 35 89  1  0
 35 90  1  0
 36 91  1  6
 37 92  1  0
 37 93  1  0
 37 94  1  0
 38 95  1  0
 38 96  1  0
 38 97  1  0
 39 98  1  1
 40 99  1  0
 40100  1  0
 42101  1  0
 43102  1  0
 44103  1  0
 46104  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      14.315   1.052  -0.703  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.245   0.263  -1.468  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.075   1.026  -2.783  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.983   0.317  -0.673  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.847  -0.458  -1.267  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.595  -0.313  -0.414  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.015   1.066  -0.402  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.441   1.454  -1.736  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.267   0.570  -2.135  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.163   0.653  -1.127  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.987  -0.213  -1.541  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.906  -0.094  -0.488  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.201   0.632   0.507  0.00  0.00           O+0
HETATM   14  N   UNK     0       2.658  -0.759  -0.633  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.586  -0.722   0.320  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.340   0.781   0.687  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.208   0.811   1.684  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.520   0.649   3.076  0.00  0.00           N+0
HETATM   19  O   UNK     0      -0.970   0.970   1.320  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.327  -1.316  -0.095  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.145  -1.489  -1.337  0.00  0.00           O+0
HETATM   22  N   UNK     0      -0.720  -1.702   0.781  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.983  -2.228   0.353  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.925  -3.761   0.484  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.419  -3.943   1.863  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.521  -5.104   2.409  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.735  -2.722   2.429  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.055  -1.859   1.341  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.430  -2.256   0.895  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.443  -3.511   0.383  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.067  -1.224  -0.032  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.484  -1.123  -1.104  0.00  0.00           O+0
HETATM   33  N   UNK     0      -6.183  -0.544   0.408  0.00  0.00           N+0
HETATM   34  C   UNK     0      -7.287   0.130   0.842  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.154   1.207   1.874  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.586   0.750   3.185  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.449  -0.294   3.852  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.455   1.922   4.125  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.258   0.650  -0.215  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.905  -0.447  -1.009  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.010   0.173  -1.780  0.00  0.00           C+0
HETATM   42  C   UNK     0     -11.188  -0.492  -2.066  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.184   0.076  -2.809  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.063   1.354  -3.314  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.878   2.037  -3.034  0.00  0.00           C+0
HETATM   46  O   UNK     0     -10.741   3.339  -3.553  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.880   1.473  -2.290  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.664   2.210  -1.944  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.501   3.379  -2.389  0.00  0.00           O+0
HETATM   50  O   UNK     0      -7.719   1.565  -1.117  0.00  0.00           O+0
HETATM   51  H   UNK     0      15.051   1.471  -1.380  0.00  0.00           H+0
HETATM   52  H   UNK     0      13.788   1.895  -0.183  0.00  0.00           H+0
HETATM   53  H   UNK     0      14.700   0.381   0.079  0.00  0.00           H+0
HETATM   54  H   UNK     0      13.594  -0.732  -1.705  0.00  0.00           H+0
HETATM   55  H   UNK     0      14.084   1.387  -3.084  0.00  0.00           H+0
HETATM   56  H   UNK     0      12.463   1.923  -2.588  0.00  0.00           H+0
HETATM   57  H   UNK     0      12.616   0.459  -3.585  0.00  0.00           H+0
HETATM   58  H   UNK     0      11.734   1.379  -0.464  0.00  0.00           H+0
HETATM   59  H   UNK     0      12.254  -0.120   0.347  0.00  0.00           H+0
HETATM   60  H   UNK     0      11.111  -1.539  -1.257  0.00  0.00           H+0
HETATM   61  H   UNK     0      10.709  -0.183  -2.316  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.821  -1.032  -0.684  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.910  -0.543   0.635  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.808   1.838  -0.175  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.264   1.162   0.377  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.219   1.331  -2.533  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.133   2.495  -1.729  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.907   0.951  -3.118  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.615  -0.467  -2.337  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.564   0.300  -0.137  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.789   1.687  -0.986  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.526   0.160  -2.464  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.343  -1.265  -1.594  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.507  -1.381  -1.498  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.959  -1.090   1.313  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.105   1.310  -0.224  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.252   1.123   1.181  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.395   0.973   3.494  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.235   0.163   3.646  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.557  -1.616   1.824  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.214  -1.970  -0.706  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.546  -4.173  -0.316  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.869  -4.133   0.374  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.019  -0.800   1.673  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.079  -2.255   1.804  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.651  -4.241   0.994  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.143   0.204  -0.718  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.997  -0.709   1.300  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.588   2.064   1.502  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.187   1.611   2.143  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.572   0.313   3.110  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.291  -0.189   4.944  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.168  -1.341   3.575  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.519  -0.118   3.684  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.490   2.354   4.333  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.888   2.732   3.611  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.973   1.647   5.070  0.00  0.00           H+0
HETATM   98  H   UNK     0      -9.084   1.144   0.361  0.00  0.00           H+0
HETATM   99  H   UNK     0      -9.301  -1.232  -0.351  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.164  -0.876  -1.732  0.00  0.00           H+0
HETATM  101  H   UNK     0     -11.297  -1.494  -1.665  0.00  0.00           H+0
HETATM  102  H   UNK     0     -13.081  -0.536  -2.986  0.00  0.00           H+0
HETATM  103  H   UNK     0     -12.837   1.813  -3.892  0.00  0.00           H+0
HETATM  104  H   UNK     0     -11.431   3.831  -4.025  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3    4   54                                             
CONECT    3    2   55   56   57                                             
CONECT    4    2    5   58   59                                             
CONECT    5    4    6   60   61                                             
CONECT    6    5    7   62   63                                             
CONECT    7    6    8   64   65                                             
CONECT    8    7    9   66   67                                             
CONECT    9    8   10   68   69                                             
CONECT   10    9   11   70   71                                             
CONECT   11   10   12   72   73                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   74                                                  
CONECT   15   14   16   20   75                                             
CONECT   16   15   17   76   77                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   78   79                                                  
CONECT   19   17                                                            
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   80                                                  
CONECT   23   22   24   28   81                                             
CONECT   24   23   25   82   83                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   23   84                                             
CONECT   29   28   30   31   85                                             
CONECT   30   29   86                                                       
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   87                                                  
CONECT   34   33   35   39   88                                             
CONECT   35   34   36   89   90                                             
CONECT   36   35   37   38   91                                             
CONECT   37   36   92   93   94                                             
CONECT   38   36   95   96   97                                             
CONECT   39   34   40   50   98                                             
CONECT   40   39   41   99  100                                             
CONECT   41   40   42   47                                                  
CONECT   42   41   43  101                                                  
CONECT   43   42   44  102                                                  
CONECT   44   43   45  103                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45  104                                                       
CONECT   47   45   48   41                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   39                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   11                                                            
CONECT   74   14                                                            
CONECT   75   15                                                            
CONECT   76   16                                                            
CONECT   77   16                                                            
CONECT   78   18                                                            
CONECT   79   18                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   24                                                            
CONECT   83   24                                                            
CONECT   84   28                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   37                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   38                                                            
CONECT   97   38                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   40                                                            
CONECT  101   42                                                            
CONECT  102   43                                                            
CONECT  103   44                                                            
CONECT  104   46                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  212    0
END

RDKit          3D

104106  0  0  0  0  0  0  0  0999 V2000
   14.3149    1.0516   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2453    0.2631   -1.4681 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0746    1.0263   -2.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9827    0.3168   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8470   -0.4583   -1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5953   -0.3132   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146    1.0662   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4409    1.4543   -1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2668    0.5704   -2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631    0.6532   -1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -0.2126   -1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060   -0.0941   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    0.6315    0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -0.7587   -0.6332 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -0.7221    0.3197 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3396    0.7813    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078    0.8105    1.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    0.6488    3.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    0.9696    1.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267   -1.3160   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447   -1.4887   -1.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -1.7021    0.7810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830   -2.2282    0.3526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9249   -3.7615    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -3.9426    1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -5.1038    2.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350   -2.7222    2.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555   -1.8594    1.3412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4304   -2.2560    0.8945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4429   -3.5115    0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0670   -1.2235   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842   -1.1229   -1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1826   -0.5444    0.4084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2874    0.1298    0.8417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1544    1.2069    1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5862    0.7502    3.1850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4495   -0.2940    3.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553    1.9224    4.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2585    0.6501   -0.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9052   -0.4469   -1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0096    0.1734   -1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1883   -0.4921   -2.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1842    0.0760   -2.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0629    1.3536   -3.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8777    2.0369   -3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7407    3.3388   -3.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8802    1.4729   -2.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6640    2.2097   -1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5012    3.3789   -2.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7186    1.5646   -1.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0508    1.4707   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7877    1.8949   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7005    0.3810    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5943   -0.7320   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0837    1.3866   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4625    1.9228   -2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6160    0.4589   -3.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7340    1.3793   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2537   -0.1196    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1106   -1.5387   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7093   -0.1827   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8213   -1.0325   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9097   -0.5432    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8077    1.8380   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2636    1.1621    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    1.3314   -2.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330    2.4946   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9065    0.9508   -3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6152   -0.4673   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642    0.2997   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7887    1.6870   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255    0.1595   -2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429   -1.2650   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -1.3805   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -1.0898    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049    1.3103   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    1.1235    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.9729    3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347    0.1628    3.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565   -1.6156    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -1.9699   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464   -4.1729   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -4.1332    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -0.8004    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794   -2.2550    1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511   -4.2408    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430    0.2039   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9973   -0.7089    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5880    2.0640    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1865    1.6114    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5718    0.3128    3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2906   -0.1890    4.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1684   -1.3408    3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5187   -0.1184    3.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4905    2.3545    4.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8879    2.7316    3.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730    1.6469    5.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0842    1.1444    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3008   -1.2325   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1635   -0.8759   -1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2972   -1.4935   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0812   -0.5363   -2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8373    1.8133   -3.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4313    3.8314   -4.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 34 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 28 23  1  0
 50 39  1  0
 47 41  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  6
  3 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 14 74  1  0
 15 75  1  1
 16 76  1  0
 16 77  1  0
 18 78  1  0
 18 79  1  0
 22 80  1  0
 23 81  1  6
 24 82  1  0
 24 83  1  0
 28 84  1  1
 29 85  1  1
 30 86  1  0
 33 87  1  0
 34 88  1  1
 35 89  1  0
 35 90  1  0
 36 91  1  6
 37 92  1  0
 37 93  1  0
 37 94  1  0
 38 95  1  0
 38 96  1  0
 38 97  1  0
 39 98  1  1
 40 99  1  0
 40100  1  0
 42101  1  0
 43102  1  0
 44103  1  0
 46104  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-N-[(2S,3S)-2-[(S)-Hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl]-2-[(1-hydroxy-10-methylundecylidene)amino]butanediimidate	Generator

Chemical Formula

C₃₆H₅₄N₄O₁₀

Average Mass

702.8460 Da

Monoisotopic Mass

702.38399 Da

IUPAC Name

(2S)-N-[(2S,3S)-2-[(S)-hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]carbamoyl})methyl]-5-oxooxolan-3-yl]-2-(10-methylundecanamido)butanediamide

Traditional Name

(2S)-N-[(2S,3S)-2-[(S)-hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]carbamoyl})methyl]-5-oxooxolan-3-yl]-2-(10-methylundecanamido)succinamide

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1CC2=C(C(O)=CC=C2)C(=O)O1

InChI Identifier

InChI=1S/C36H54N4O10/c1-20(2)12-9-7-5-6-8-10-15-29(43)38-25(18-28(37)42)34(46)40-24-19-30(44)50-33(24)32(45)35(47)39-23(16-21(3)4)27-17-22-13-11-14-26(41)31(22)36(48)49-27/h11,13-14,20-21,23-25,27,32-33,41,45H,5-10,12,15-19H2,1-4H3,(H2,37,42)(H,38,43)(H,39,47)(H,40,46)/t23-,24-,25-,27-,32-,33-/m0/s1

InChI Key

ZHYMLVQZKWNBCJ-NXHPLVHXSA-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
Bacillus	NPAtlas	22412803

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as asparagine and derivatives. Asparagine and derivatives are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Asparagine and derivatives

Alternative Parents

Substituents

Asparagine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Benzopyran
Isochromane
2-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Fatty amide
Gamma butyrolactone
Fatty acyl
N-acyl-amine
Benzenoid
Vinylogous acid
Tetrahydrofuran
Carboxamide group
Carboxylic acid ester
Lactone
Secondary carboxylic acid amide
Primary carboxylic acid amide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.47	ALOGPS
logP	3.7	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.65	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	223.45 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	181.43 m³·mol⁻¹	ChemAxon
Polarizability	77.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA001643

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29214736

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583559

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Lipoamicoumacin A (NP0010687)

MOL for NP0010687 (Lipoamicoumacin A)

3D MOL for NP0010687 (Lipoamicoumacin A)

3D SDF for NP0010687 (Lipoamicoumacin A)

3D-SDF for NP0010687 (Lipoamicoumacin A)

PDB for NP0010687 (Lipoamicoumacin A)

3D PDB for NP0010687 (Lipoamicoumacin A)

SMILES for NP0010687 (Lipoamicoumacin A)

INCHI for NP0010687 (Lipoamicoumacin A)

Structure for NP0010687 (Lipoamicoumacin A)

3D Structure for NP0010687 (Lipoamicoumacin A)