NP-MRD: Showing NP-Card for Lystabactin B (NP0011551)

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Record Information

Version

2.0

Created at

2021-01-05 21:12:06 UTC

Updated at

2021-07-15 17:09:16 UTC

NP-MRD ID

NP0011551

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lystabactin B

Provided By

NPAtlas

Description

(3S,4S)-4-amino-8-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxy-N-[(3S,6R,9S,12R)-5,8,11-trihydroxy-6-[(C-hydroxycarbonimidoyl)methyl]-3,9-bis[3-(N-hydroxyformamido)propyl]-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-12-yl]octanimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Lystabactin B is found in Pseudoalteromonas sp. S2B. Based on a literature review very few articles have been published on (3S,4S)-4-amino-8-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxy-N-[(3S,6R,9S,12R)-5,8,11-trihydroxy-6-[(C-hydroxycarbonimidoyl)methyl]-3,9-bis[3-(N-hydroxyformamido)propyl]-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-12-yl]octanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121543D          

109110  0  0  0  0            999 V2000
   -7.9531   -1.7114   -0.4133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9244   -1.8624    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2294   -1.7588    1.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5135   -2.1410    0.0812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6511   -2.2342    1.2788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2559   -2.5256    1.0834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -3.1147    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -4.0403    0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060   -2.8483   -1.3913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7329   -4.1218   -2.1715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8882   -4.9902   -1.9884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0508   -5.5906   -0.6385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2453   -6.4664   -0.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4614   -5.9808   -0.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0415   -7.8064   -1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -8.2341   -1.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -2.1917   -1.8835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -0.8815   -2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873   -0.4566   -3.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    0.1963   -1.1152 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7109    0.2085   -0.7480 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    1.3738   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    2.4626   -0.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507    1.2444   -0.3048 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6895    2.5230   -0.3049 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2301    3.5183    0.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    3.0496   -1.6633 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8162    3.6863   -2.2336 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.1093    4.0093   -1.6844 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4368    3.4629   -1.2423 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8041    2.3532   -2.1894 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1307    1.7770   -1.8196 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0690    1.1967   -0.4913 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2489    0.5842    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2476    0.6124   -0.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2360   -0.0120    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0854   -0.0124    2.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834   -0.5882    3.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2352   -1.1730    3.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883   -1.1973    3.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5484   -1.7783    3.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3862   -0.6057    1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5648   -0.6621    1.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    0.1738    0.1313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8629    0.2472   -0.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767    1.1021   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281    1.9869   -1.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087    1.0718    0.7455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0747    2.5520    1.1389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0931    2.6885    2.2468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2157    4.1563    2.5835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6485    4.9454    1.4694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9872    5.1334    1.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7424    5.5370    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1734    6.2189   -0.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666    0.2776    1.8606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8023   -1.0464    2.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602   -1.2586    3.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8241   -0.9889   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8295   -2.2752   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222   -1.3053   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5899   -3.1138   -0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890   -3.1208    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716   -2.2132    1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346   -2.2782   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698   -3.7647   -3.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -4.6904   -2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8575   -4.4883   -2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601   -5.8807   -2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -4.8656    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -6.2296   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4890   -5.4640    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8946   -8.4671   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -2.9141   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703    1.2261   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425   -0.7088   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    0.7041    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    0.4985   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178    2.2180    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    3.2424    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2150    2.1489   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526    3.8709   -3.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    4.5808   -1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    4.8854   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105    4.4345   -2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2008    4.2781   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4699    3.1006   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768    2.7111   -3.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    1.5147   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8624    2.6212   -1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    1.0348   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1761    1.2509    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1950    0.4517    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1645   -0.5706    3.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2414   -1.6371    4.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4018   -1.8001    3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757   -0.3631    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -0.6488    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    1.1023    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9028    0.7999    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    2.9570    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570    3.0847    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0737    2.3838    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8551    2.0742    3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545    4.5942    2.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9258    4.2449    3.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2968    4.4714    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698    5.4314    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874    0.8131    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  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  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
 20 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 48 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57  5  1  0  0  0  0
 42 36  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  4 61  1  0  0  0  0
  4 62  1  0  0  0  0
  5 63  1  1  0  0  0
  6 64  1  0  0  0  0
  9 65  1  1  0  0  0
 10 66  1  0  0  0  0
 10 67  1  0  0  0  0
 11 68  1  0  0  0  0
 11 69  1  0  0  0  0
 12 70  1  0  0  0  0
 12 71  1  0  0  0  0
 14 72  1  0  0  0  0
 15 73  1  0  0  0  0
 17 74  1  0  0  0  0
 20 75  1  6  0  0  0
 21 76  1  0  0  0  0
 24 77  1  0  0  0  0
 24 78  1  0  0  0  0
 25 79  1  1  0  0  0
 26 80  1  0  0  0  0
 27 81  1  6  0  0  0
 28 82  1  0  0  0  0
 28 83  1  0  0  0  0
 29 84  1  0  0  0  0
 29 85  1  0  0  0  0
 30 86  1  0  0  0  0
 30 87  1  0  0  0  0
 31 88  1  0  0  0  0
 31 89  1  0  0  0  0
 32 90  1  0  0  0  0
 32 91  1  0  0  0  0
 33 92  1  0  0  0  0
 37 93  1  0  0  0  0
 38 94  1  0  0  0  0
 39 95  1  0  0  0  0
 41 96  1  0  0  0  0
 43 97  1  0  0  0  0
 44 98  1  0  0  0  0
 44 99  1  0  0  0  0
 48100  1  6  0  0  0
 49101  1  0  0  0  0
 49102  1  0  0  0  0
 50103  1  0  0  0  0
 50104  1  0  0  0  0
 51105  1  0  0  0  0
 51106  1  0  0  0  0
 53107  1  0  0  0  0
 54108  1  0  0  0  0
 56109  1  0  0  0  0
M  END

     RDKit          3D

109110  0  0  0  0  0  0  0  0999 V2000
   -7.9531   -1.7114   -0.4133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9244   -1.8624    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2294   -1.7588    1.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5135   -2.1410    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511   -2.2342    1.2788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2559   -2.5256    1.0834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -3.1147    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -4.0403    0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060   -2.8483   -1.3913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7329   -4.1218   -2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882   -4.9902   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508   -5.5906   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2453   -6.4664   -0.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4614   -5.9808   -0.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0415   -7.8064   -1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -8.2341   -1.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -2.1917   -1.8835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -0.8815   -2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873   -0.4566   -3.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    0.1963   -1.1152 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7109    0.2085   -0.7480 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    1.3738   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    2.4626   -0.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507    1.2444   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    2.5230   -0.3049 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2301    3.5183    0.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    3.0496   -1.6633 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8162    3.6863   -2.2336 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093    4.0093   -1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121543D          

109110  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0011551

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C2=C([H])C([H])=C([H])C(O[H])=C2O[H])C([H])([H])OC1=O)C([H])([H])C([H])([H])C([H])([H])N(O[H])C([H])=O)C([H])([H])C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H51N9O15/c35-20(7-1-2-11-37-30(51)19-6-3-10-25(46)29(19)50)26(47)15-28(49)38-24-16-58-34(55)22(9-5-13-43(57)18-45)40-32(53)23(14-27(36)48)41-31(52)21(39-33(24)54)8-4-12-42(56)17-44/h3,6,10,17-18,20-24,26,46-47,50,56-57H,1-2,4-5,7-9,11-16,35H2,(H2,36,48)(H,37,51)(H,38,49)(H,39,54)(H,40,53)(H,41,52)/t20-,21-,22-,23+,24+,26-/m0/s1

> <INCHI_KEY>
FFAYQCOAOXEBPN-CXBWMIOTSA-N

> <FORMULA>
C34H51N9O15

> <MOLECULAR_WEIGHT>
825.83

> <EXACT_MASS>
825.350461978

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
81.73290424560355

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S)-4-amino-N-[(3S,6R,9S,12R)-6-(carbamoylmethyl)-3,9-bis[3-(N-hydroxyformamido)propyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]-8-[(2,3-dihydroxyphenyl)formamido]-3-hydroxyoctanamide

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-6.366955234997585

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.423958418573578

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.94546620885078

> <JCHEM_PKA_STRONGEST_BASIC>
9.651544672333484

> <JCHEM_POLAR_SURFACE_AREA>
382.68

> <JCHEM_REFRACTIVITY>
196.42930000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S)-4-amino-N-[(3S,6R,9S,12R)-6-(carbamoylmethyl)-3,9-bis[3-(N-hydroxyformamido)propyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]-8-[(2,3-dihydroxyphenyl)formamido]-3-hydroxyoctanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109110  0  0  0  0  0  0  0  0999 V2000
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   -4.6511   -2.2342    1.2788 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6060   -2.8483   -1.3913 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.2352   -1.1730    3.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5484   -1.7783    3.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5648   -0.6621    1.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8629    0.2472   -0.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1281    1.9869   -1.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0747    2.5520    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2157    4.1563    2.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2602   -1.2586    3.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5346   -2.2782   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8601   -5.8807   -2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -4.8656    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -6.2296   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0419    0.7041    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1761    1.2509    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1950    0.4517    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1645   -0.5706    3.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2414   -1.6371    4.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4018   -1.8001    3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757   -0.3631    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -0.6488    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    1.1023    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9028    0.7999    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    2.9570    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570    3.0847    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0737    2.3838    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8551    2.0742    3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545    4.5942    2.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9258    4.2449    3.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2968    4.4714    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698    5.4314    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874    0.8131    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 20 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  2  0
 48 56  1  0
 56 57  1  0
 57 58  2  0
 57  5  1  0
 42 36  1  0
  1 59  1  0
  1 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  1
  6 64  1  0
  9 65  1  1
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 14 72  1  0
 15 73  1  0
 17 74  1  0
 20 75  1  6
 21 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  1
 26 80  1  0
 27 81  1  6
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  0
 37 93  1  0
 38 94  1  0
 39 95  1  0
 41 96  1  0
 43 97  1  0
 44 98  1  0
 44 99  1  0
 48100  1  6
 49101  1  0
 49102  1  0
 50103  1  0
 50104  1  0
 51105  1  0
 51106  1  0
 53107  1  0
 54108  1  0
 56109  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  N   UNK     0      -7.953  -1.711  -0.413  0.00  0.00           N+0
HETATM    2  C   UNK     0      -6.924  -1.862   0.556  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.229  -1.759   1.757  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.513  -2.141   0.081  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.651  -2.234   1.279  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.256  -2.526   1.083  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.553  -3.115   0.048  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.711  -4.040   0.365  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.606  -2.848  -1.391  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.733  -4.122  -2.172  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.888  -4.990  -1.988  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.051  -5.591  -0.639  0.00  0.00           C+0
HETATM   13  N   UNK     0      -5.245  -6.466  -0.708  0.00  0.00           N+0
HETATM   14  O   UNK     0      -6.461  -5.981  -0.422  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.042  -7.806  -1.081  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.910  -8.234  -1.344  0.00  0.00           O+0
HETATM   17  N   UNK     0      -1.409  -2.192  -1.884  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.012  -0.882  -2.079  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.887  -0.457  -3.309  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.678   0.196  -1.115  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.711   0.209  -0.748  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.541   1.374  -0.679  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.029   2.463  -0.944  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.951   1.244  -0.305  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.689   2.523  -0.305  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.230   3.518   0.521  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.973   3.050  -1.663  0.00  0.00           C+0
HETATM   28  N   UNK     0       2.816   3.686  -2.234  0.00  0.00           N+0
HETATM   29  C   UNK     0       5.109   4.009  -1.684  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.437   3.463  -1.242  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.804   2.353  -2.189  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.131   1.777  -1.820  0.00  0.00           C+0
HETATM   33  N   UNK     0       8.069   1.197  -0.491  0.00  0.00           N+0
HETATM   34  C   UNK     0       9.249   0.584   0.038  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.248   0.612  -0.715  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.236  -0.012   1.350  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.085  -0.012   2.137  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.083  -0.588   3.381  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.235  -1.173   3.855  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.388  -1.197   3.120  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.548  -1.778   3.580  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.386  -0.606   1.846  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.565  -0.662   1.163  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.577   0.174   0.131  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.863   0.247  -0.288  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.877   1.102  -0.354  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.128   1.987  -1.248  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.909   1.072   0.746  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.075   2.552   1.139  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.093   2.688   2.247  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.216   4.156   2.583  0.00  0.00           C+0
HETATM   52  N   UNK     0      -6.649   4.945   1.469  0.00  0.00           N+0
HETATM   53  O   UNK     0      -7.987   5.133   1.291  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.742   5.537   0.550  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.173   6.219  -0.411  0.00  0.00           O+0
HETATM   56  N   UNK     0      -4.467   0.278   1.861  0.00  0.00           N+0
HETATM   57  C   UNK     0      -4.802  -1.046   2.196  0.00  0.00           C+0
HETATM   58  O   UNK     0      -5.260  -1.259   3.347  0.00  0.00           O+0
HETATM   59  H   UNK     0      -7.824  -0.989  -1.152  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.829  -2.275  -0.436  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.322  -1.305  -0.614  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.590  -3.114  -0.408  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.089  -3.121   1.842  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.672  -2.213   1.943  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.535  -2.278  -1.676  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.770  -3.765  -3.268  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.748  -4.690  -2.160  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.857  -4.488  -2.328  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.860  -5.881  -2.720  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.190  -4.866   0.153  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.167  -6.230  -0.423  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.489  -5.464   0.417  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.895  -8.467  -1.135  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.658  -2.914  -2.166  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.870   1.226  -1.510  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.143  -0.709  -0.512  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.042   0.704   0.691  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.397   0.499  -1.023  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.718   2.218   0.181  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.278   3.242   1.476  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.215   2.149  -2.301  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.953   3.871  -3.256  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.575   4.581  -1.726  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.838   4.885  -1.038  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.210   4.434  -2.717  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.201   4.278  -1.309  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.470   3.101  -0.221  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.777   2.711  -3.252  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.061   1.515  -2.090  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.862   2.621  -1.769  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.490   1.035  -2.567  0.00  0.00           H+0
HETATM   92  H   UNK     0       7.176   1.251   0.006  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.195   0.452   1.742  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.165  -0.571   3.974  0.00  0.00           H+0
HETATM   95  H   UNK     0       9.241  -1.637   4.852  0.00  0.00           H+0
HETATM   96  H   UNK     0      12.402  -1.800   3.040  0.00  0.00           H+0
HETATM   97  H   UNK     0      11.876  -0.363   0.310  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.275  -0.649   0.807  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.298   1.102   0.714  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.903   0.800   0.343  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.104   2.957   1.452  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.457   3.085   0.270  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.074   2.384   1.810  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.855   2.074   3.119  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.255   4.594   2.945  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.926   4.245   3.422  0.00  0.00           H+0
HETATM  107  H   UNK     0      -8.297   4.471   0.602  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.670   5.431   0.632  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.787   0.813   2.502  0.00  0.00           H+0
CONECT    1    2   59   60                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   61   62                                             
CONECT    5    4    6   57   63                                             
CONECT    6    5    7   64                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17   65                                             
CONECT   10    9   11   66   67                                             
CONECT   11   10   12   68   69                                             
CONECT   12   11   13   70   71                                             
CONECT   13   12   14   15                                                  
CONECT   14   13   72                                                       
CONECT   15   13   16   73                                                  
CONECT   16   15                                                            
CONECT   17    9   18   74                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   44   75                                             
CONECT   21   20   22   76                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   77   78                                             
CONECT   25   24   26   27   79                                             
CONECT   26   25   80                                                       
CONECT   27   25   28   29   81                                             
CONECT   28   27   82   83                                                  
CONECT   29   27   30   84   85                                             
CONECT   30   29   31   86   87                                             
CONECT   31   30   32   88   89                                             
CONECT   32   31   33   90   91                                             
CONECT   33   32   34   92                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   42                                                  
CONECT   37   36   38   93                                                  
CONECT   38   37   39   94                                                  
CONECT   39   38   40   95                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   96                                                       
CONECT   42   40   43   36                                                  
CONECT   43   42   97                                                       
CONECT   44   20   45   98   99                                             
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   56  100                                             
CONECT   49   48   50  101  102                                             
CONECT   50   49   51  103  104                                             
CONECT   51   50   52  105  106                                             
CONECT   52   51   53   54                                                  
CONECT   53   52  107                                                       
CONECT   54   52   55  108                                                  
CONECT   55   54                                                            
CONECT   56   48   57  109                                                  
CONECT   57   56   58    5                                                  
CONECT   58   57                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   11                                                            
CONECT   70   12                                                            
CONECT   71   12                                                            
CONECT   72   14                                                            
CONECT   73   15                                                            
CONECT   74   17                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   24                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   31                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   41                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   48                                                            
CONECT  101   49                                                            
CONECT  102   49                                                            
CONECT  103   50                                                            
CONECT  104   50                                                            
CONECT  105   51                                                            
CONECT  106   51                                                            
CONECT  107   53                                                            
CONECT  108   54                                                            
CONECT  109   56                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  220    0
END

RDKit          3D

109110  0  0  0  0  0  0  0  0999 V2000
   -7.9531   -1.7114   -0.4133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9244   -1.8624    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2294   -1.7588    1.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5135   -2.1410    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511   -2.2342    1.2788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2559   -2.5256    1.0834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -3.1147    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -4.0403    0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060   -2.8483   -1.3913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7329   -4.1218   -2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882   -4.9902   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508   -5.5906   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2453   -6.4664   -0.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4614   -5.9808   -0.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0415   -7.8064   -1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -8.2341   -1.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -2.1917   -1.8835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -0.8815   -2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873   -0.4566   -3.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    0.1963   -1.1152 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7109    0.2085   -0.7480 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    1.3738   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    2.4626   -0.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507    1.2444   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    2.5230   -0.3049 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2301    3.5183    0.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    3.0496   -1.6633 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8162    3.6863   -2.2336 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093    4.0093   -1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4368    3.4629   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041    2.3532   -2.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1307    1.7770   -1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0690    1.1967   -0.4913 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2489    0.5842    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2476    0.6124   -0.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2360   -0.0120    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0854   -0.0124    2.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834   -0.5882    3.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2352   -1.1730    3.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883   -1.1973    3.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5484   -1.7783    3.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3862   -0.6057    1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5648   -0.6621    1.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    0.1738    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629    0.2472   -0.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767    1.1021   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281    1.9869   -1.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087    1.0718    0.7455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0747    2.5520    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0931    2.6885    2.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2157    4.1563    2.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6485    4.9454    1.4694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9872    5.1334    1.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7424    5.5370    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1734    6.2189   -0.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666    0.2776    1.8606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8023   -1.0464    2.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602   -1.2586    3.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8241   -0.9889   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8295   -2.2752   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222   -1.3053   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5899   -3.1138   -0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890   -3.1208    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716   -2.2132    1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346   -2.2782   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698   -3.7647   -3.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -4.6904   -2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8575   -4.4883   -2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601   -5.8807   -2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -4.8656    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -6.2296   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4890   -5.4640    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8946   -8.4671   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -2.9141   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703    1.2261   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425   -0.7088   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    0.7041    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    0.4985   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178    2.2180    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    3.2424    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2150    2.1489   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526    3.8709   -3.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    4.5808   -1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    4.8854   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105    4.4345   -2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2008    4.2781   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4699    3.1006   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768    2.7111   -3.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    1.5147   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8624    2.6212   -1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    1.0348   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1761    1.2509    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1950    0.4517    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1645   -0.5706    3.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2414   -1.6371    4.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4018   -1.8001    3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757   -0.3631    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -0.6488    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    1.1023    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9028    0.7999    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    2.9570    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570    3.0847    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0737    2.3838    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8551    2.0742    3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545    4.5942    2.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9258    4.2449    3.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2968    4.4714    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698    5.4314    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874    0.8131    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
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 56109  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3S,4S)-4-Amino-8-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxy-N-[(3S,6R,9S,12R)-5,8,11-trihydroxy-6-[(C-hydroxycarbonimidoyl)methyl]-3,9-bis[3-(N-hydroxyformamido)propyl]-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-12-yl]octanimidate	Generator

Chemical Formula

C₃₄H₅₁N₉O₁₅

Average Mass

825.8300 Da

Monoisotopic Mass

825.35046 Da

IUPAC Name

(3S,4S)-4-amino-N-[(3S,6R,9S,12R)-6-(carbamoylmethyl)-3,9-bis[3-(N-hydroxyformamido)propyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]-8-[(2,3-dihydroxyphenyl)formamido]-3-hydroxyoctanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

N[C@@H](CCCCNC(=O)C1=C(O)C(O)=CC=C1)[C@@H](O)CC(=O)N[C@@H]1COC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCN(O)C=O)NC1=O

InChI Identifier

InChI=1S/C34H51N9O15/c35-20(7-1-2-11-37-30(51)19-6-3-10-25(46)29(19)50)26(47)15-28(49)38-24-16-58-34(55)22(9-5-13-43(57)18-45)40-32(53)23(14-27(36)48)41-31(52)21(39-33(24)54)8-4-12-42(56)17-44/h3,6,10,17-18,20-24,26,46-47,50,56-57H,1-2,4-5,7-9,11-16,35H2,(H2,36,48)(H,37,51)(H,38,49)(H,39,54)(H,40,53)(H,41,52)/t20-,21-,22-,23+,24+,26-/m0/s1

InChI Key

FFAYQCOAOXEBPN-CXBWMIOTSA-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
Pseudoalteromonas sp. S2B	NPAtlas	23444833

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Macrolactam
Gamma amino acid or derivatives
Alpha-amino acid or derivatives
Salicylamide
Salicylic acid or derivatives
Benzamide
Benzoic acid or derivatives
Catechol
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Fatty amide
N-acyl-amine
Vinylogous acid
1,2-aminoalcohol
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Hydroxamic acid
Lactam
Lactone
Primary carboxylic acid amide
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Alcohol
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary aliphatic amine
Amine
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.4	ALOGPS
logP	-6.4	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.95	ChemAxon
pKa (Strongest Basic)	9.65	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	382.68 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	196.43 m³·mol⁻¹	ChemAxon
Polarizability	81.73 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

NPA015576

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30770830

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665721

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Lystabactin B (NP0011551)

MOL for NP0011551 (Lystabactin B)

3D MOL for NP0011551 (Lystabactin B)

3D SDF for NP0011551 (Lystabactin B)

3D-SDF for NP0011551 (Lystabactin B)

PDB for NP0011551 (Lystabactin B)

3D PDB for NP0011551 (Lystabactin B)

SMILES for NP0011551 (Lystabactin B)

INCHI for NP0011551 (Lystabactin B)

Structure for NP0011551 (Lystabactin B)

3D Structure for NP0011551 (Lystabactin B)