NP-MRD: Showing NP-Card for Tubulysin E (NP0003539)

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Record Information

Version

1.0

Created at

2020-12-09 00:45:49 UTC

Updated at

2021-07-15 16:46:41 UTC

NP-MRD ID

NP0003539

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tubulysin E

Provided By

NPAtlas

Description

Tubulysin E is found in Angiococcus disciformis An d48, Archangium and Archangium gephyra. It was first documented in 2000 (PMID: 11099220). Based on a literature review very few articles have been published on 4-[({2-[1-(acetyloxy)-3-{N-[(butanoyloxy)methyl]-2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-3-methylpentanamido}-4-methylpentyl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-2-methyl-5-phenylpentanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117103D          

120122  0  0  0  0            999 V2000
   -3.9746    4.7319    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    4.6872   -0.1744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4499    3.4101   -0.9271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4091    2.2170   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    1.9975    0.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    1.2589    0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136    0.0590    0.8156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4341   -0.9437    0.3487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -1.8581   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -2.4838   -1.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595   -2.0981   -0.7051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2673   -1.0655   -1.3719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4823   -0.4407   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2275   -0.7318   -0.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988    0.6470   -2.0705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9984    1.9752   -1.2524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8930    1.8243   -0.0419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2149    1.2020   -0.2933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2908    0.1927   -1.3857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3680    0.4876   -2.4091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7130    0.2220   -3.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1581   -3.0351    0.2657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6121   -3.3934    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728   -2.7228    1.7285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7376   -3.8728    2.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -1.3665    0.7224 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0941   -1.0229    0.0316 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8633    0.1201   -0.2543 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4648    0.9492    0.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    2.2903    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    3.2175    1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    2.8406   -0.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551   -0.3153   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465   -0.2787   -0.8889 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096   -0.6772   -1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6698   -0.6555   -1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4230   -0.6229   -2.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117   -0.6672   -0.3252 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760   -0.5997   -0.2898 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3944   -1.9656   -0.0487 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8909   -1.8758   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5921   -1.6851    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9783   -1.6027    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6237   -1.7166   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9228   -1.9097   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637   -1.9891   -1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1602    0.4172    0.7425 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5266    1.7302    0.3239 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8376    2.8559    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0189    2.1137   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076    2.2512   -1.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3780    2.3166   -1.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969   -1.1220   -2.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -0.9324   -2.7467 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953   -1.6918    2.1847 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4358   -2.1500    2.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136   -0.6657    3.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    4.3800    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467    5.7890    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7797    4.1717    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    4.9207    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403    5.5138   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154    3.5211   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    3.2917   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915    0.4128    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912   -0.3358    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5819   -2.8845   -1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7263   -0.6848   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3787    0.8175   -2.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4142    2.7260   -1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9713    2.1438   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3795    1.3373    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0636    2.8905    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9876    1.9997   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5222    0.6767    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3114   -0.8663   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3273    0.3197   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2862    0.9859   -4.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5383   -0.7988   -4.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8278    0.4154   -3.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5790   -4.0132    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8608   -3.1455   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2593   -3.0484    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6602   -4.5383    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298   -2.6845    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6930   -1.8410    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3092   -3.9708    3.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6551   -4.8269    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8113   -3.6575    2.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977   -2.5012    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568   -1.8495    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866   -1.5389   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    0.8094   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    3.5688    2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269    4.0847    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229    2.7123    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -0.7362    0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1368   -0.2868   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0848   -2.6969   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1239   -2.3351    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1119   -1.5932    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5576   -1.4526    2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7006   -1.6531   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4476   -1.9959   -2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001   -2.1418   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2511    0.5573    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7378    0.1096    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232    1.5680    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0962    2.5133    2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9002    3.4543    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6144    3.5170    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8657    3.1138   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478   -1.4966   -3.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307   -2.5836    2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875   -1.3602    2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -2.3895    3.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -3.1003    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758   -0.7917    3.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    0.3932    2.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651   -0.7722    4.0352 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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 35 53  2  0  0  0  0
 53 54  1  0  0  0  0
 26 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 20 15  1  0  0  0  0
 54 33  1  0  0  0  0
 46 41  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  2 61  1  0  0  0  0
  2 62  1  0  0  0  0
  3 63  1  0  0  0  0
  3 64  1  0  0  0  0
  7 65  1  0  0  0  0
  7 66  1  0  0  0  0
 11 67  1  6  0  0  0
 12 68  1  0  0  0  0
 15 69  1  6  0  0  0
 16 70  1  0  0  0  0
 16 71  1  0  0  0  0
 17 72  1  0  0  0  0
 17 73  1  0  0  0  0
 18 74  1  0  0  0  0
 18 75  1  0  0  0  0
 19 76  1  0  0  0  0
 19 77  1  0  0  0  0
 21 78  1  0  0  0  0
 21 79  1  0  0  0  0
 21 80  1  0  0  0  0
 22 81  1  1  0  0  0
 23 82  1  0  0  0  0
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 23 84  1  0  0  0  0
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 40100  1  0  0  0  0
 42101  1  0  0  0  0
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 56117  1  0  0  0  0
 57118  1  0  0  0  0
 57119  1  0  0  0  0
 57120  1  0  0  0  0
M  END

     RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
   -3.9746    4.7319    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    4.6872   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499    3.4101   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091    2.2170   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    1.9975    0.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    1.2589    0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136    0.0590    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -0.9437    0.3487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -1.8581   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -2.4838   -1.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595   -2.0981   -0.7051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2673   -1.0655   -1.3719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4823   -0.4407   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2275   -0.7318   -0.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988    0.6470   -2.0705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9984    1.9752   -1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8930    1.8243   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117103D          

120122  0  0  0  0            999 V2000
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   -4.3912   -0.3358    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5344   -2.3895    3.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57120  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(N([H])C(=O)C1=C([H])SC(=N1)[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H63N5O9S/c1-9-16-36(49)55-25-47(41(52)37(27(5)10-2)45-39(51)33-19-14-15-20-46(33)8)34(26(3)4)23-35(56-29(7)48)40-44-32(24-57-40)38(50)43-31(21-28(6)42(53)54)22-30-17-12-11-13-18-30/h11-13,17-18,24,26-28,31,33-35,37H,9-10,14-16,19-23,25H2,1-8H3,(H,43,50)(H,45,51)(H,53,54)/t27-,28-,31+,33+,34+,35-,37-/m1/s1

> <INCHI_KEY>
SEIXESXDPXDGRK-UHFFFAOYSA-N

> <FORMULA>
C42H63N5O9S

> <MOLECULAR_WEIGHT>
814.05

> <EXACT_MASS>
813.434649803

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
89.92640885411295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S)-4-({2-[(1R)-1-(acetyloxy)-3-[(3R)-N-[(butanoyloxy)methyl]-3-methyl-2-{[(2S)-1-methylpiperidin-2-yl]formamido}pentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-2-methyl-5-phenylpentanoic acid

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
3.406036522277503

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.186941177761653

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.911940757123669

> <JCHEM_PKA_STRONGEST_BASIC>
7.08556781023162

> <JCHEM_POLAR_SURFACE_AREA>
184.54

> <JCHEM_REFRACTIVITY>
215.3221

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S)-4-({2-[(1R)-1-(acetyloxy)-3-[(3R)-N-[(butanoyloxy)methyl]-3-methyl-2-{[(2S)-1-methylpiperidin-2-yl]formamido}pentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-2-methyl-5-phenylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
   -3.9746    4.7319    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    4.6872   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499    3.4101   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091    2.2170   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    1.9975    0.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    1.2589    0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136    0.0590    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -0.9437    0.3487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -1.8581   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -2.4838   -1.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595   -2.0981   -0.7051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2673   -1.0655   -1.3719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4823   -0.4407   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2275   -0.7318   -0.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988    0.6470   -2.0705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9984    1.9752   -1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8930    1.8243   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2149    1.2020   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2908    0.1927   -1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3680    0.4876   -2.4091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7130    0.2220   -3.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1581   -3.0351    0.2657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6121   -3.3934    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728   -2.7228    1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376   -3.8728    2.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -1.3665    0.7224 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0941   -1.0229    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633    0.1201   -0.2543 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4648    0.9492    0.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    2.2903    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    3.2175    1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    2.8406   -0.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551   -0.3153   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465   -0.2787   -0.8889 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096   -0.6772   -1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6698   -0.6555   -1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4230   -0.6229   -2.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117   -0.6672   -0.3252 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760   -0.5997   -0.2898 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3944   -1.9656   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8909   -1.8758   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5921   -1.6851    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9783   -1.6027    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6237   -1.7166   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9228   -1.9097   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637   -1.9891   -1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1602    0.4172    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5266    1.7302    0.3239 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8376    2.8559    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0189    2.1137   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076    2.2512   -1.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3780    2.3166   -1.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969   -1.1220   -2.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.975   4.732   0.578  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.675   4.687  -0.174  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.450   3.410  -0.927  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.409   2.217  -0.062  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.391   1.998   0.694  0.00  0.00           O+0
HETATM    6  O   UNK     0      -3.367   1.259   0.042  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.314   0.059   0.816  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.434  -0.944   0.349  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.124  -1.858  -0.583  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.293  -2.484  -1.349  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.559  -2.098  -0.705  0.00  0.00           C+0
HETATM   12  N   UNK     0      -5.267  -1.065  -1.372  0.00  0.00           N+0
HETATM   13  C   UNK     0      -6.482  -0.441  -1.166  0.00  0.00           C+0
HETATM   14  O   UNK     0      -7.228  -0.732  -0.225  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.999   0.647  -2.071  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.998   1.975  -1.252  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.893   1.824  -0.042  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.215   1.202  -0.293  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.291   0.193  -1.386  0.00  0.00           C+0
HETATM   20  N   UNK     0      -8.368   0.488  -2.409  0.00  0.00           N+0
HETATM   21  C   UNK     0      -8.713   0.222  -3.745  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.158  -3.035   0.266  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.612  -3.393   0.008  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.073  -2.723   1.728  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.738  -3.873   2.485  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.135  -1.367   0.722  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.094  -1.023   0.032  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.863   0.120  -0.254  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.465   0.949   0.662  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.621   2.290   0.477  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.271   3.217   1.474  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.207   2.841  -0.597  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.055  -0.315  -1.175  0.00  0.00           C+0
HETATM   34  N   UNK     0       3.346  -0.279  -0.889  0.00  0.00           N+0
HETATM   35  C   UNK     0       4.210  -0.677  -1.785  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.670  -0.656  -1.577  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.423  -0.623  -2.613  0.00  0.00           O+0
HETATM   38  N   UNK     0       6.312  -0.667  -0.325  0.00  0.00           N+0
HETATM   39  C   UNK     0       7.776  -0.600  -0.290  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.394  -1.966  -0.049  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.891  -1.876  -0.047  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.592  -1.685   1.101  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.978  -1.603   1.090  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.624  -1.717  -0.110  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.923  -1.910  -1.281  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.564  -1.989  -1.251  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.160   0.417   0.743  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.527   1.730   0.324  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.838   2.856   1.283  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.019   2.114  -1.017  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.208   2.251  -1.984  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.378   2.317  -1.178  0.00  0.00           O+0
HETATM   53  C   UNK     0       3.697  -1.122  -2.988  0.00  0.00           C+0
HETATM   54  S   UNK     0       2.018  -0.932  -2.747  0.00  0.00           S+0
HETATM   55  C   UNK     0      -0.995  -1.692   2.185  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.436  -2.150   2.422  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.314  -0.666   3.180  0.00  0.00           C+0
HETATM   58  H   UNK     0      -3.878   4.380   1.615  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.347   5.789   0.655  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.780   4.172   0.086  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.819   4.921   0.500  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.740   5.514  -0.944  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.515   3.521  -1.524  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.325   3.292  -1.634  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.192   0.413   1.850  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.391  -0.336   0.844  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.582  -2.885  -1.650  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.726  -0.685  -2.237  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.379   0.818  -2.931  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.414   2.726  -1.918  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.971   2.144  -0.894  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.380   1.337   0.803  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.064   2.890   0.313  0.00  0.00           H+0
HETATM   74  H   UNK     0      -9.988   2.000  -0.414  0.00  0.00           H+0
HETATM   75  H   UNK     0      -9.522   0.677   0.664  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.311  -0.866  -1.042  0.00  0.00           H+0
HETATM   77  H   UNK     0     -10.327   0.320  -1.851  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.286   0.986  -4.458  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.538  -0.799  -4.095  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.828   0.415  -3.839  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.579  -4.013   0.160  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.861  -3.146  -1.026  0.00  0.00           H+0
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HETATM   84  H   UNK     0      -6.660  -4.538   0.058  0.00  0.00           H+0
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HETATM   86  H   UNK     0      -5.693  -1.841   2.025  0.00  0.00           H+0
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HETATM   88  H   UNK     0      -5.655  -4.827   1.923  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.811  -3.658   2.654  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.198  -2.501   0.304  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.857  -1.849   0.370  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.087  -1.539  -1.056  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.368   0.809  -1.026  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.559   3.569   2.237  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.727   4.085   0.957  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.123   2.712   1.993  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.757  -0.736   0.541  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.137  -0.287  -1.282  0.00  0.00           H+0
HETATM   99  H   UNK     0       8.085  -2.697  -0.810  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.124  -2.335   0.965  0.00  0.00           H+0
HETATM  101  H   UNK     0      10.112  -1.593   2.069  0.00  0.00           H+0
HETATM  102  H   UNK     0      12.558  -1.453   2.009  0.00  0.00           H+0
HETATM  103  H   UNK     0      13.701  -1.653  -0.131  0.00  0.00           H+0
HETATM  104  H   UNK     0      12.448  -1.996  -2.231  0.00  0.00           H+0
HETATM  105  H   UNK     0      10.000  -2.142  -2.167  0.00  0.00           H+0
HETATM  106  H   UNK     0       9.251   0.557   0.822  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.738   0.110   1.733  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.423   1.568   0.280  0.00  0.00           H+0
HETATM  109  H   UNK     0       8.096   2.513   2.296  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.900   3.454   1.374  0.00  0.00           H+0
HETATM  111  H   UNK     0       8.614   3.517   0.852  0.00  0.00           H+0
HETATM  112  H   UNK     0       9.866   3.114  -0.776  0.00  0.00           H+0
HETATM  113  H   UNK     0       4.248  -1.497  -3.872  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.631  -2.584   2.398  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.188  -1.360   2.264  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.534  -2.389   3.535  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.605  -3.100   1.928  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.276  -0.792   3.713  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.187   0.393   2.899  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.565  -0.772   4.035  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3   61   62                                             
CONECT    3    2    4   63   64                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   65   66                                             
CONECT    8    7    9   26                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   22   67                                             
CONECT   12   11   13   68                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20   69                                             
CONECT   16   15   17   70   71                                             
CONECT   17   16   18   72   73                                             
CONECT   18   17   19   74   75                                             
CONECT   19   18   20   76   77                                             
CONECT   20   19   21   15                                                  
CONECT   21   20   78   79   80                                             
CONECT   22   11   23   24   81                                             
CONECT   23   22   82   83   84                                             
CONECT   24   22   25   85   86                                             
CONECT   25   24   87   88   89                                             
CONECT   26    8   27   55   90                                             
CONECT   27   26   28   91   92                                             
CONECT   28   27   29   33   93                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   94   95   96                                             
CONECT   32   30                                                            
CONECT   33   28   34   54                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   53                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   97                                                  
CONECT   39   38   40   47   98                                             
CONECT   40   39   41   99  100                                             
CONECT   41   40   42   46                                                  
CONECT   42   41   43  101                                                  
CONECT   43   42   44  102                                                  
CONECT   44   43   45  103                                                  
CONECT   45   44   46  104                                                  
CONECT   46   45   41  105                                                  
CONECT   47   39   48  106  107                                             
CONECT   48   47   49   50  108                                             
CONECT   49   48  109  110  111                                             
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50  112                                                       
CONECT   53   35   54  113                                                  
CONECT   54   53   33                                                       
CONECT   55   26   56   57  114                                             
CONECT   56   55  115  116  117                                             
CONECT   57   55  118  119  120                                             
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    2                                                            
CONECT   63    3                                                            
CONECT   64    3                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   19                                                            
CONECT   78   21                                                            
CONECT   79   21                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   23                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   25                                                            
CONECT   89   25                                                            
CONECT   90   26                                                            
CONECT   91   27                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   31                                                            
CONECT   95   31                                                            
CONECT   96   31                                                            
CONECT   97   38                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   40                                                            
CONECT  101   42                                                            
CONECT  102   43                                                            
CONECT  103   44                                                            
CONECT  104   45                                                            
CONECT  105   46                                                            
CONECT  106   47                                                            
CONECT  107   47                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
CONECT  110   49                                                            
CONECT  111   49                                                            
CONECT  112   52                                                            
CONECT  113   53                                                            
CONECT  114   55                                                            
CONECT  115   56                                                            
CONECT  116   56                                                            
CONECT  117   56                                                            
CONECT  118   57                                                            
CONECT  119   57                                                            
CONECT  120   57                                                            
MASTER        0    0    0    0    0    0    0    0  120    0  244    0
END

RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
   -3.9746    4.7319    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    4.6872   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499    3.4101   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091    2.2170   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    1.9975    0.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    1.2589    0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136    0.0590    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -0.9437    0.3487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -1.8581   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -2.4838   -1.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595   -2.0981   -0.7051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2673   -1.0655   -1.3719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4823   -0.4407   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2275   -0.7318   -0.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988    0.6470   -2.0705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9984    1.9752   -1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8930    1.8243   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2149    1.2020   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6121   -3.3934    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728   -2.7228    1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376   -3.8728    2.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -1.3665    0.7224 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0941   -1.0229    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6210    2.2903    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    3.2175    1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    2.8406   -0.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551   -0.3153   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465   -0.2787   -0.8889 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096   -0.6772   -1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6698   -0.6555   -1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4230   -0.6229   -2.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117   -0.6672   -0.3252 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760   -0.5997   -0.2898 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3944   -1.9656   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8909   -1.8758   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5921   -1.6851    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9783   -1.6027    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6237   -1.7166   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9228   -1.9097   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1602    0.4172    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5266    1.7302    0.3239 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8376    2.8559    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0189    2.1137   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076    2.2512   -1.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3780    2.3166   -1.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969   -1.1220   -2.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -0.9324   -2.7467 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4358   -2.1500    2.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136   -0.6657    3.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    4.3800    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467    5.7890    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7797    4.1717    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    4.9207    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9713    2.1438   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7269    4.0847    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-[({2-[1-(acetyloxy)-3-{n-[(butanoyloxy)methyl]-2-{[hydroxy(1-methylpiperidin-2-yl)methylidene]amino}-3-methylpentanamido}-4-methylpentyl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-2-methyl-5-phenylpentanoate	Generator

Chemical Formula

C₄₂H₆₃N₅O₉S

Average Mass

814.0500 Da

Monoisotopic Mass

813.43465 Da

IUPAC Name

(2R,4S)-4-({2-[(1R)-1-(acetyloxy)-3-[(3R)-N-[(butanoyloxy)methyl]-3-methyl-2-{[(2S)-1-methylpiperidin-2-yl]formamido}pentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-2-methyl-5-phenylpentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCC(=O)OCN(C(CC(OC(C)=O)C1=NC(=CS1)C(=O)NC(CC(C)C(O)=O)CC1=CC=CC=C1)C(C)C)C(=O)C(NC(=O)C1CCCCN1C)C(C)CC

InChI Identifier

InChI=1S/C42H63N5O9S/c1-9-16-36(49)55-25-47(41(52)37(27(5)10-2)45-39(51)33-19-14-15-20-46(33)8)34(26(3)4)23-35(56-29(7)48)40-44-32(24-57-40)38(50)43-31(21-28(6)42(53)54)22-30-17-12-11-13-18-30/h11-13,17-18,24,26-28,31,33-35,37H,9-10,14-16,19-23,25H2,1-8H3,(H,43,50)(H,45,51)(H,53,54)

InChI Key

SEIXESXDPXDGRK-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
Angiococcus disciformis An d48	Bacteria	KNApSAcK
Archangium	NPAtlas	11099220
Archangium gephyra	Plant	KNApSAcK

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	4.87	ALOGPS
logP	3.41	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	3.91	ChemAxon
pKa (Strongest Basic)	7.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	184.54 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	215.32 m³·mol⁻¹	ChemAxon
Polarizability	89.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA015172

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8094509

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9918866

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sasse F, Steinmetz H, Heil J, Hofle G, Reichenbach H: Tubulysins, new cytostatic peptides from myxobacteria acting on microtubuli. Production, isolation, physico-chemical and biological properties. J Antibiot (Tokyo). 2000 Sep;53(9):879-85. doi: 10.7164/antibiotics.53.879. [PubMed:11099220 ]

Showing NP-Card for Tubulysin E (NP0003539)

MOL for NP0003539 (Tubulysin E)

3D MOL for NP0003539 (Tubulysin E)

3D SDF for NP0003539 (Tubulysin E)

3D-SDF for NP0003539 (Tubulysin E)

PDB for NP0003539 (Tubulysin E)

3D PDB for NP0003539 (Tubulysin E)

SMILES for NP0003539 (Tubulysin E)

INCHI for NP0003539 (Tubulysin E)

Structure for NP0003539 (Tubulysin E)

3D Structure for NP0003539 (Tubulysin E)