NP-MRD: Showing NP-Card for Microginin 598 (NP0021013)

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Record Information

Version

2.0

Created at

2021-01-06 06:19:30 UTC

Updated at

2021-07-15 17:35:13 UTC

NP-MRD ID

NP0021013

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Microginin 598

Provided By

NPAtlas

Description

Microginin 598 is found in Gymnothorax unicolor and Unknown sp.. Based on a literature review very few articles have been published on 2-{[(1-{2-[(3-amino-10-chloro-1,2-dihydroxydecylidene)amino]-3-hydroxybutanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-3-(4-hydroxyphenyl)propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107563D          

 84 85  0  0  0  0            999 V2000
    0.1975    0.9836   -2.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    2.0099   -1.2810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4668    2.3856   -1.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182    1.3671    0.0452 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3939    0.9505    0.2052 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687    1.9548    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    3.1623    0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    1.6166    0.4771 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5444    2.7996    0.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    0.9123   -0.8198 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8785    1.7999   -1.9473 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.7107    0.6790   -0.8588 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1354   -0.1791    0.2886 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6222   -0.3869    0.2320 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0342   -1.0414   -1.0420 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3724   -2.3833   -1.1909 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7648   -3.2690   -0.0367 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1189   -4.6435   -0.1553 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6574   -5.6073    1.2630 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    2.0972    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654    2.2109    2.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826    2.7145    1.6444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498    3.4266    2.9463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0494    3.0805    3.3912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8011    3.4706    2.1192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8714    2.8385    1.0578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5258    1.5216    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635    0.4887    1.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444    1.4310    0.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3212    0.1162   -0.1501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6236    0.0982    0.6059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2744   -1.2175    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9908   -2.2866    1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6189   -3.5049    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492   -3.7101    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1965   -4.9285   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8421   -2.6539   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2160   -1.4389   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4574   -0.1776   -1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014    0.7022   -2.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9504   -1.3580   -2.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752    0.4799   -2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    0.2109   -1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    1.5501   -3.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    2.8986   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    2.2208   -2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657    0.3785    0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -0.0443    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    0.9872    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    3.4655   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -0.0547   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.2051   -2.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999    2.4580   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9317    0.1690   -1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1987    1.6687   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458    0.2779    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -1.1446    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9806   -0.9316    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337    0.6223    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8385   -0.4000   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1691   -1.1640   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7303   -2.8485   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2770   -2.2260   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681   -3.3594   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -2.8542    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213   -5.1209   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354   -4.5816   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037    4.5149    2.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258    3.0324    3.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    1.9811    3.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802    3.6535    4.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120    3.0637    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412    4.5631    2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    3.5477    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259    2.2819   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279   -0.6760    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2701    0.8853    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4255    0.3228    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523   -2.1259    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3898   -4.3370    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8642   -5.6560   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5831   -2.8232   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4411   -0.6018   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4961   -1.3545   -2.9485 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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 18 19  1  0  0  0  0
  4 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  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 30 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 26 22  1  0  0  0  0
 38 32  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  1  0  0  0
  3 46  1  0  0  0  0
  4 47  1  6  0  0  0
  5 48  1  0  0  0  0
  8 49  1  1  0  0  0
  9 50  1  0  0  0  0
 10 51  1  6  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 74  1  6  0  0  0
 29 75  1  0  0  0  0
 30 76  1  1  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  0  0  0  0
 36 81  1  0  0  0  0
 37 82  1  0  0  0  0
 38 83  1  0  0  0  0
 41 84  1  0  0  0  0
M  END

     RDKit          3D

 84 85  0  0  0  0  0  0  0  0999 V2000
    0.1975    0.9836   -2.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    2.0099   -1.2810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4668    2.3856   -1.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182    1.3671    0.0452 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3939    0.9505    0.2052 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687    1.9548    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    3.1623    0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    1.6166    0.4771 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5444    2.7996    0.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    0.9123   -0.8198 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8785    1.7999   -1.9473 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7107    0.6790   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1354   -0.1791    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6222   -0.3869    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0342   -1.0414   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3724   -2.3833   -1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7648   -3.2690   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1189   -4.6435   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574   -5.6073    1.2630 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    2.0972    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654    2.2109    2.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826    2.7145    1.6444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498    3.4266    2.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494    3.0805    3.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011    3.4706    2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714    2.8385    1.0578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5258    1.5216    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635    0.4887    1.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444    1.4310    0.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3212    0.1162   -0.1501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6236    0.0982    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2744   -1.2175    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9908   -2.2866    1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6189   -3.5049    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492   -3.7101    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1965   -4.9285   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8421   -2.6539   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2160   -1.4389   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4574   -0.1776   -1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014    0.7022   -2.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9504   -1.3580   -2.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752    0.4799   -2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    0.2109   -1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    1.5501   -3.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    2.8986   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    2.2208   -2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657    0.3785    0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -0.0443    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    0.9872    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    3.4655   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -0.0547   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.2051   -2.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999    2.4580   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9317    0.1690   -1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1987    1.6687   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458    0.2779    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -1.1446    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9806   -0.9316    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337    0.6223    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8385   -0.4000   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1691   -1.1640   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7303   -2.8485   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2770   -2.2260   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681   -3.3594   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -2.8542    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213   -5.1209   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354   -4.5816   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037    4.5149    2.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258    3.0324    3.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    1.9811    3.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802    3.6535    4.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120    3.0637    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412    4.5631    2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    3.5477    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259    2.2819   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279   -0.6760    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2701    0.8853    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4255    0.3228    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523   -2.1259    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3898   -4.3370    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8642   -5.6560   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5831   -2.8232   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4411   -0.6018   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4961   -1.3545   -2.9485 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  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4 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  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 30 39  1  0
 39 40  2  0
 39 41  1  0
 26 22  1  0
 38 32  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  1
  3 46  1  0
  4 47  1  6
  5 48  1  0
  8 49  1  1
  9 50  1  0
 10 51  1  6
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  6
 29 75  1  0
 30 76  1  1
 31 77  1  0
 31 78  1  0
 33 79  1  0
 34 80  1  0
 36 81  1  0
 37 82  1  0
 38 83  1  0
 41 84  1  0
M  END


  Mrv1652307042107563D          

 84 85  0  0  0  0            999 V2000
    0.1975    0.9836   -2.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    2.0099   -1.2810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4668    2.3856   -1.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182    1.3671    0.0452 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3939    0.9505    0.2052 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687    1.9548    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    3.1623    0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    1.6166    0.4771 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5444    2.7996    0.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    0.9123   -0.8198 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8785    1.7999   -1.9473 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.7107    0.6790   -0.8588 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1354   -0.1791    0.2886 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6222   -0.3869    0.2320 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0342   -1.0414   -1.0420 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3724   -2.3833   -1.1909 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7648   -3.2690   -0.0367 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1189   -4.6435   -0.1553 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6574   -5.6073    1.2630 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    2.0972    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654    2.2109    2.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826    2.7145    1.6444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498    3.4266    2.9463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0494    3.0805    3.3912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8011    3.4706    2.1192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8714    2.8385    1.0578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5258    1.5216    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635    0.4887    1.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444    1.4310    0.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3212    0.1162   -0.1501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6236    0.0982    0.6059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2744   -1.2175    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9908   -2.2866    1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6189   -3.5049    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492   -3.7101    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1965   -4.9285   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8421   -2.6539   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2160   -1.4389   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4574   -0.1776   -1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014    0.7022   -2.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9504   -1.3580   -2.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752    0.4799   -2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    0.2109   -1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    1.5501   -3.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    2.8986   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    2.2208   -2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657    0.3785    0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -0.0443    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    0.9872    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    3.4655   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -0.0547   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.2051   -2.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999    2.4580   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9317    0.1690   -1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1987    1.6687   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458    0.2779    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -1.1446    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9806   -0.9316    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337    0.6223    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8385   -0.4000   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1691   -1.1640   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7303   -2.8485   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2770   -2.2260   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681   -3.3594   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -2.8542    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213   -5.1209   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354   -4.5816   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037    4.5149    2.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258    3.0324    3.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    1.9811    3.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802    3.6535    4.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120    3.0637    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412    4.5631    2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    3.5477    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259    2.2819   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279   -0.6760    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2701    0.8853    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4255    0.3228    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523   -2.1259    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3898   -4.3370    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8642   -5.6560   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5831   -2.8232   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4411   -0.6018   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4961   -1.3545   -2.9485 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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 18 19  1  0  0  0  0
  4 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  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 30 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 26 22  1  0  0  0  0
 38 32  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  1  0  0  0
  3 46  1  0  0  0  0
  4 47  1  6  0  0  0
  5 48  1  0  0  0  0
  8 49  1  1  0  0  0
  9 50  1  0  0  0  0
 10 51  1  6  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 74  1  6  0  0  0
 29 75  1  0  0  0  0
 30 76  1  1  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  0  0  0  0
 36 81  1  0  0  0  0
 37 82  1  0  0  0  0
 38 83  1  0  0  0  0
 41 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021013

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H43ClN4O8/c1-17(34)23(32-26(38)24(36)20(30)8-5-3-2-4-6-14-29)27(39)33-15-7-9-22(33)25(37)31-21(28(40)41)16-18-10-12-19(35)13-11-18/h10-13,17,20-24,34-36H,2-9,14-16,30H2,1H3,(H,31,37)(H,32,38)(H,40,41)/t17-,20+,21+,22-,23-,24-/m1/s1

> <INCHI_KEY>
NXGFQTNWNWRMQX-UHFFFAOYSA-N

> <FORMULA>
C28H43ClN4O8

> <MOLECULAR_WEIGHT>
599.12

> <EXACT_MASS>
598.2769421

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
62.94678811887823

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2R)-1-[(2R,3R)-2-[(2R,3S)-3-amino-10-chloro-2-hydroxydecanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-1.424039342076803

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.577729439897778

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.25040511882994

> <JCHEM_PKA_STRONGEST_BASIC>
8.702492253532156

> <JCHEM_POLAR_SURFACE_AREA>
202.51999999999998

> <JCHEM_REFRACTIVITY>
151.11219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2R)-1-[(2R,3R)-2-[(2R,3S)-3-amino-10-chloro-2-hydroxydecanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 85  0  0  0  0  0  0  0  0999 V2000
    0.1975    0.9836   -2.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    2.0099   -1.2810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4668    2.3856   -1.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182    1.3671    0.0452 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3939    0.9505    0.2052 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687    1.9548    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    3.1623    0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    1.6166    0.4771 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5444    2.7996    0.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    0.9123   -0.8198 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8785    1.7999   -1.9473 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7107    0.6790   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1354   -0.1791    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6222   -0.3869    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6236    0.0982    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2744   -1.2175    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9908   -2.2866    1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6189   -3.5049    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492   -3.7101    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1965   -4.9285   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8421   -2.6539   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2160   -1.4389   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4574   -0.1776   -1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8663    0.2109   -1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    1.5501   -3.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    2.8986   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    2.2208   -2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657    0.3785    0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -0.0443    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    0.9872    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    3.4655   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -0.0547   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.2051   -2.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999    2.4580   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9317    0.1690   -1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1987    1.6687   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458    0.2779    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -1.1446    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9806   -0.9316    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337    0.6223    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8385   -0.4000   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1691   -1.1640   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7303   -2.8485   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2770   -2.2260   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681   -3.3594   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -2.8542    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213   -5.1209   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354   -4.5816   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037    4.5149    2.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258    3.0324    3.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    1.9811    3.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802    3.6535    4.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120    3.0637    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412    4.5631    2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    3.5477    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259    2.2819   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279   -0.6760    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2701    0.8853    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4255    0.3228    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523   -2.1259    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3898   -4.3370    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8642   -5.6560   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5831   -2.8232   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4411   -0.6018   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4961   -1.3545   -2.9485 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
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  4 20  1  0
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 37 82  1  0
 38 83  1  0
 41 84  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       0.198   0.984  -2.345  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.191   2.010  -1.281  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.467   2.386  -1.533  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.018   1.367   0.045  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.394   0.951   0.205  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.369   1.955   0.313  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.059   3.162   0.276  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.831   1.617   0.477  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.544   2.800   0.619  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.217   0.912  -0.820  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.878   1.800  -1.947  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.711   0.679  -0.859  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.135  -0.179   0.289  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.622  -0.387   0.232  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.034  -1.041  -1.042  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.372  -2.383  -1.191  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.765  -3.269  -0.037  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.119  -4.644  -0.155  0.00  0.00           C+0
HETATM   19 Cl   UNK     0       7.657  -5.607   1.263  0.00  0.00          Cl+0
HETATM   20  C   UNK     0      -0.386   2.097   1.241  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.565   2.211   2.119  0.00  0.00           O+0
HETATM   22  N   UNK     0      -1.583   2.715   1.644  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.650   3.427   2.946  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.049   3.080   3.391  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.801   3.471   2.119  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.871   2.838   1.058  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.526   1.522   0.784  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.963   0.489   1.202  0.00  0.00           O+0
HETATM   29  N   UNK     0      -4.744   1.431   0.077  0.00  0.00           N+0
HETATM   30  C   UNK     0      -5.321   0.116  -0.150  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.624   0.098   0.606  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.274  -1.218   0.418  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.991  -2.287   1.243  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.619  -3.505   1.068  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.549  -3.710   0.072  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.197  -4.928  -0.126  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.842  -2.654  -0.758  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.216  -1.439  -0.584  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.457  -0.178  -1.585  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.101   0.702  -2.417  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.950  -1.358  -2.099  0.00  0.00           O+0
HETATM   42  H   UNK     0      -0.675   0.480  -2.783  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.866   0.211  -1.942  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.710   1.550  -3.148  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.476   2.899  -1.361  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.699   2.221  -2.479  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.566   0.379   0.067  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.682  -0.044   0.239  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.984   0.987   1.361  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.290   3.466  -0.064  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.707  -0.055  -0.947  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.930   1.205  -2.827  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.700   2.458  -2.057  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.932   0.169  -1.829  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.199   1.669  -0.859  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.846   0.278   1.277  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.608  -1.145   0.267  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.981  -0.932   1.137  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.134   0.622   0.277  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.838  -0.400  -1.936  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.169  -1.164  -1.080  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.730  -2.849  -2.171  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.277  -2.226  -1.242  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.868  -3.359  -0.030  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.459  -2.854   0.940  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.521  -5.121  -1.050  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.035  -4.582  -0.236  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.504   4.515   2.796  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.926   3.032   3.663  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.088   1.981   3.520  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.380   3.654   4.264  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.812   3.064   2.080  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.841   4.563   2.029  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.955   3.548   0.214  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.226   2.282  -0.278  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.628  -0.676   0.258  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.270   0.885   0.168  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.426   0.323   1.674  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.252  -2.126   2.037  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.390  -4.337   1.718  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.864  -5.656  -0.713  0.00  0.00           H+0
HETATM   82  H   UNK     0      -9.583  -2.823  -1.550  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.441  -0.602  -1.232  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.496  -1.355  -2.949  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3    4   45                                             
CONECT    3    2   46                                                       
CONECT    4    2    5   20   47                                             
CONECT    5    4    6   48                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   49                                             
CONECT    9    8   50                                                       
CONECT   10    8   11   12   51                                             
CONECT   11   10   52   53                                                  
CONECT   12   10   13   54   55                                             
CONECT   13   12   14   56   57                                             
CONECT   14   13   15   58   59                                             
CONECT   15   14   16   60   61                                             
CONECT   16   15   17   62   63                                             
CONECT   17   16   18   64   65                                             
CONECT   18   17   19   66   67                                             
CONECT   19   18                                                            
CONECT   20    4   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24   68   69                                             
CONECT   24   23   25   70   71                                             
CONECT   25   24   26   72   73                                             
CONECT   26   25   27   22   74                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   75                                                  
CONECT   30   29   31   39   76                                             
CONECT   31   30   32   77   78                                             
CONECT   32   31   33   38                                                  
CONECT   33   32   34   79                                                  
CONECT   34   33   35   80                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   81                                                       
CONECT   37   35   38   82                                                  
CONECT   38   37   32   83                                                  
CONECT   39   30   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   84                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   41                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  170    0
END

RDKit          3D

84 85  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-{[(1-{2-[(3-amino-10-chloro-1,2-dihydroxydecylidene)amino]-3-hydroxybutanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-3-(4-hydroxyphenyl)propanoate	Generator

Chemical Formula

C₂₈H₄₃ClN₄O₈

Average Mass

599.1200 Da

Monoisotopic Mass

598.27694 Da

IUPAC Name

(2S)-2-{[(2R)-1-[(2R,3R)-2-[(2R,3S)-3-amino-10-chloro-2-hydroxydecanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

(2S)-2-{[(2R)-1-[(2R,3R)-2-[(2R,3S)-3-amino-10-chloro-2-hydroxydecanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)C(NC(=O)C(O)C(N)CCCCCCCCl)C(=O)N1CCCC1C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C28H43ClN4O8/c1-17(34)23(32-26(38)24(36)20(30)8-5-3-2-4-6-14-29)27(39)33-15-7-9-22(33)25(37)31-21(28(40)41)16-18-10-12-19(35)13-11-18/h10-13,17,20-24,34-36H,2-9,14-16,30H2,1H3,(H,31,37)(H,32,38)(H,40,41)

InChI Key

NXGFQTNWNWRMQX-UHFFFAOYSA-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
Gymnothorax unicolor	LOTUS Database	35616633
Unknown sp.	NPAtlas	32059332

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-1.4	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	8.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	202.52 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	151.11 m³·mol⁻¹	ChemAxon
Polarizability	62.95 Å³	ChemAxon
Number of Rings	2	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

NPA028940

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684951

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Microginin 598 (NP0021013)

MOL for NP0021013 (Microginin 598)

3D MOL for NP0021013 (Microginin 598)

3D SDF for NP0021013 (Microginin 598)

3D-SDF for NP0021013 (Microginin 598)

PDB for NP0021013 (Microginin 598)

3D PDB for NP0021013 (Microginin 598)

SMILES for NP0021013 (Microginin 598)

INCHI for NP0021013 (Microginin 598)

Structure for NP0021013 (Microginin 598)

3D Structure for NP0021013 (Microginin 598)