NP-MRD: Showing NP-Card for Aeruginoside 126A (NP0007082)

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Record Information

Version

1.0

Created at

2020-12-09 03:58:12 UTC

Updated at

2021-07-15 16:56:36 UTC

NP-MRD ID

NP0007082

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aeruginoside 126A

Provided By

NPAtlas

Description

(2S,3aS,6R,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-1-[(2R)-2-{[(2R)-1,2-dihydroxy-3-phenylpropylidene]amino}-4-methylpentanoyl]-6-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-octahydro-1H-indole-2-carboximidic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Aeruginoside 126A is found in Planktothrix and Planktothrix agardhii. It was first documented in 2007 (PMID: 17524987). Based on a literature review very few articles have been published on (2S,3aS,6R,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-1-[(2R)-2-{[(2R)-1,2-dihydroxy-3-phenylpropylidene]amino}-4-methylpentanoyl]-6-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-octahydro-1H-indole-2-carboximidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119093D          

105109  0  0  0  0            999 V2000
   -2.2786   -0.1412   -4.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136   -0.7101   -3.1053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6467   -1.9307   -2.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    0.4012   -2.1331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4737    0.1359   -0.7235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3070   -0.9611   -0.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -0.6892    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696    0.5415    0.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644   -1.6792    1.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8808   -2.9867    1.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7527   -1.5770    0.5425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6186   -2.5820    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6604   -3.8475    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4892   -4.7766    1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2458   -4.4457    2.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1926   -3.1597    2.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3758   -2.2330    2.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.2617   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -1.4976   -0.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919    0.5578   -0.7099 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    0.0970   -0.5977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7775   -1.1098    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -1.8386    0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442   -1.5671   -0.0830 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470   -2.7547    0.5312 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0771   -3.0411    0.1704 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5634   -4.2946    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9186   -5.1015    1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -6.2209    2.0673 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0814   -5.8636    1.5651 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167   -6.4583    1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2034   -6.7091    1.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525   -6.7636    3.2863 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9402   -4.7961    0.6197 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1502    1.3044    0.0563 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5580    2.3978   -0.8420 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8201    3.7421   -0.2489 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8067    4.7103   -0.7426 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4663    4.3004   -0.2389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5622    5.0569   -0.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816    5.8191    0.0694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1533    7.1443   -0.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983    7.6061   -1.0867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4905    7.6764   -0.2957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5623    7.6693   -1.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429    6.5146    0.6728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9414    6.9311    1.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    5.3809    0.1140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1844    4.9736   -1.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    2.8452   -0.3517 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1597    1.9740   -0.9991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8584   -0.7792   -5.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -0.0731   -4.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    0.8575   -4.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -1.0126   -3.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -2.2389   -3.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003   -1.7434   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -2.7993   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567    1.2606   -2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935    0.6868   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    1.0053   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   -1.9549   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849   -1.4727    2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0394   -3.5228    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1864   -0.5691    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6868   -1.8518   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0968   -4.1847   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5398   -5.7858    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8671   -5.2159    2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8034   -2.9217    3.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3431   -1.2123    2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247    0.0371   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493   -0.9980   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826   -2.6584    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -3.6430    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702   -3.1717   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112   -2.2216    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932   -4.9634    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855   -7.1525    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7801   -6.3680    3.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0248   -6.4817    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123   -7.7029    3.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3665   -6.0539    4.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6916   -3.9879    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505   -5.1968   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214    1.1738   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.3792    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327    2.3271   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    4.0670   -0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    3.7515    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    5.7199   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782    4.7733   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    4.5711    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508    5.7461    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241    7.0400   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    8.6485   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919    8.6402    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989    8.6058   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026    6.2590    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471    7.7103    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078    4.5372    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966    4.0588   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    2.4683    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894    2.8125   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420    2.0190   -2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  5 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
 26 27  1  0  0  0  0
 27 28  2  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
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 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  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 39 50  1  0  0  0  0
 50 51  1  0  0  0  0
 17 12  1  0  0  0  0
 51 20  1  0  0  0  0
 34 27  1  0  0  0  0
 51 36  1  0  0  0  0
 48 41  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2 55  1  6  0  0  0
  3 56  1  0  0  0  0
  3 57  1  0  0  0  0
  3 58  1  0  0  0  0
  4 59  1  0  0  0  0
  4 60  1  0  0  0  0
  5 61  1  1  0  0  0
  6 62  1  0  0  0  0
  9 63  1  1  0  0  0
 10 64  1  0  0  0  0
 11 65  1  0  0  0  0
 11 66  1  0  0  0  0
 13 67  1  0  0  0  0
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 21 72  1  6  0  0  0
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 39 93  1  1  0  0  0
 41 94  1  1  0  0  0
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 45 98  1  0  0  0  0
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 47100  1  0  0  0  0
 48101  1  1  0  0  0
 49102  1  0  0  0  0
 50103  1  0  0  0  0
 50104  1  0  0  0  0
 51105  1  6  0  0  0
M  END

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
   -2.2786   -0.1412   -4.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136   -0.7101   -3.1053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6467   -1.9307   -2.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    0.4012   -2.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    0.1359   -0.7235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3070   -0.9611   -0.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -0.6892    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696    0.5415    0.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644   -1.6792    1.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8808   -2.9867    1.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7527   -1.5770    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6186   -2.5820    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6604   -3.8475    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4892   -4.7766    1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2458   -4.4457    2.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1926   -3.1597    2.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3758   -2.2330    2.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.2617   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -1.4976   -0.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919    0.5578   -0.7099 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    0.0970   -0.5977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7775   -1.1098    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -1.8386    0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442   -1.5671   -0.0830 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470   -2.7547    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -3.0411    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5634   -4.2946    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9186   -5.1015    1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -6.2209    2.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0814   -5.8636    1.5651 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167   -6.4583    1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119093D          

105109  0  0  0  0            999 V2000
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 51105  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0007082

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N1[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C2=C([H])C([H])([H])N(C(=N[H])N([H])[H])C2([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]([H])(O[C@@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[C@]12[H])C([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/C36H54N6O9/c1-20(2)14-25(40-33(48)28(43)15-21-6-4-3-5-7-21)34(49)42-26-17-24(51-35-31(46)30(45)29(44)19-50-35)9-8-23(26)16-27(42)32(47)39-12-10-22-11-13-41(18-22)36(37)38/h3-7,11,20,23-31,35,43-46H,8-10,12-19H2,1-2H3,(H3,37,38)(H,39,47)(H,40,48)/t23-,24+,25+,26-,27-,28+,29+,30-,31+,35+/m0/s1

> <INCHI_KEY>
ZLUQPKGCJYFQGT-PUWCCGQOSA-N

> <FORMULA>
C36H54N6O9

> <MOLECULAR_WEIGHT>
714.861

> <EXACT_MASS>
714.395227343

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
78.94197630438562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3aS,6R,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-1-[(2R)-2-[(2R)-2-hydroxy-3-phenylpropanamido]-4-methylpentanoyl]-6-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-octahydro-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-1.3166912356212845

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.515559550496501

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.01663519844886

> <JCHEM_PKA_STRONGEST_BASIC>
11.40638872720886

> <JCHEM_POLAR_SURFACE_AREA>
230.99999999999997

> <JCHEM_REFRACTIVITY>
197.2532

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3aS,6R,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-1-[(2R)-2-[(2R)-2-hydroxy-3-phenylpropanamido]-4-methylpentanoyl]-6-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-octahydroindole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
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    1.1597    1.9740   -0.9991 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9420    2.0190   -2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 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
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 30 34  1  0
 21 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 39 50  1  0
 50 51  1  0
 17 12  1  0
 51 20  1  0
 34 27  1  0
 51 36  1  0
 48 41  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  6
  3 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  1
  6 62  1  0
  9 63  1  1
 10 64  1  0
 11 65  1  0
 11 66  1  0
 13 67  1  0
 14 68  1  0
 15 69  1  0
 16 70  1  0
 17 71  1  0
 21 72  1  6
 24 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 26 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  6
 37 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  1
 41 94  1  1
 43 95  1  0
 43 96  1  0
 44 97  1  1
 45 98  1  0
 46 99  1  1
 47100  1  0
 48101  1  1
 49102  1  0
 50103  1  0
 50104  1  0
 51105  1  6
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      -2.279  -0.141  -4.457  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.814  -0.710  -3.105  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.647  -1.931  -2.790  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.904   0.401  -2.133  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.474   0.136  -0.724  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.307  -0.961  -0.183  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.467  -0.689   0.579  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.770   0.542   0.771  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.364  -1.679   1.180  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.881  -2.987   1.033  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.753  -1.577   0.543  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.619  -2.582   1.191  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.660  -3.848   0.687  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.489  -4.777   1.317  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.246  -4.446   2.410  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.193  -3.160   2.907  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.376  -2.233   2.292  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.077  -0.262  -0.586  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.149  -1.498  -0.321  0.00  0.00           O+0
HETATM   20  N   UNK     0       1.092   0.558  -0.710  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.423   0.097  -0.598  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.777  -1.110   0.114  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.122  -1.839   0.871  0.00  0.00           O+0
HETATM   24  N   UNK     0       4.144  -1.567  -0.083  0.00  0.00           N+0
HETATM   25  C   UNK     0       4.647  -2.755   0.531  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.077  -3.041   0.170  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.563  -4.295   0.836  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.919  -5.101   1.647  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.792  -6.221   2.067  0.00  0.00           C+0
HETATM   30  N   UNK     0       8.081  -5.864   1.565  0.00  0.00           N+0
HETATM   31  C   UNK     0       9.317  -6.458   1.926  0.00  0.00           C+0
HETATM   32  N   UNK     0      10.203  -6.709   1.008  0.00  0.00           N+0
HETATM   33  N   UNK     0       9.553  -6.764   3.286  0.00  0.00           N+0
HETATM   34  C   UNK     0       7.940  -4.796   0.620  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.150   1.304   0.056  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.558   2.398  -0.842  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.820   3.742  -0.249  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.807   4.710  -0.743  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.466   4.300  -0.239  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.562   5.057  -0.813  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.282   5.819   0.069  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.153   7.144  -0.304  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.198   7.606  -1.087  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.490   7.676  -0.296  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.562   7.669  -1.190  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.543   6.515   0.673  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.941   6.931   1.857  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.751   5.381   0.114  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.184   4.974  -1.142  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.150   2.845  -0.352  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.160   1.974  -0.999  0.00  0.00           C+0
HETATM   52  H   UNK     0      -1.858  -0.779  -5.275  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.369  -0.073  -4.521  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.810   0.858  -4.516  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.765  -1.013  -3.240  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.124  -2.239  -3.778  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.500  -1.743  -2.139  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.016  -2.799  -2.541  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.357   1.261  -2.544  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.994   0.687  -2.063  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.816   1.005  -0.139  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.050  -1.955  -0.336  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.485  -1.473   2.255  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.039  -3.523   1.852  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.186  -0.569   0.685  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.687  -1.852  -0.550  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.097  -4.185  -0.169  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.540  -5.786   0.938  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.867  -5.216   2.849  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.803  -2.922   3.776  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.343  -1.212   2.698  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.825   0.037  -1.655  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.749  -0.998  -0.691  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.583  -2.658   1.634  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.035  -3.643   0.237  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.270  -3.172  -0.893  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.711  -2.222   0.541  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.893  -4.963   1.962  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.486  -7.152   1.531  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.780  -6.368   3.170  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.025  -6.482   0.013  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.912  -7.703   3.531  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.367  -6.054   4.017  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.692  -3.988   0.764  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.050  -5.197  -0.430  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.221   1.174  -0.069  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.845   1.379   1.094  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.133   2.327  -1.788  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.835   4.067  -0.548  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.807   3.752   0.858  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.031   5.720  -0.303  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.878   4.773  -1.846  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.418   4.571   0.858  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.951   5.746   1.135  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.324   7.040  -2.032  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.945   8.649  -1.379  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.492   8.640   0.253  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.799   8.606  -1.458  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.603   6.259   0.872  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.347   7.710   1.722  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.808   4.537   0.822  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.497   4.059  -1.083  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.151   2.468   0.639  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.789   2.813  -0.977  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.942   2.019  -2.117  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3    4   55                                             
CONECT    3    2   56   57   58                                             
CONECT    4    2    5   59   60                                             
CONECT    5    4    6   18   61                                             
CONECT    6    5    7   62                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   63                                             
CONECT   10    9   64                                                       
CONECT   11    9   12   65   66                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14   67                                                  
CONECT   14   13   15   68                                                  
CONECT   15   14   16   69                                                  
CONECT   16   15   17   70                                                  
CONECT   17   16   12   71                                                  
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   51                                                  
CONECT   21   20   22   35   72                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   73                                                  
CONECT   25   24   26   74   75                                             
CONECT   26   25   27   76   77                                             
CONECT   27   26   28   34                                                  
CONECT   28   27   29   78                                                  
CONECT   29   28   30   79   80                                             
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   81                                                       
CONECT   33   31   82   83                                                  
CONECT   34   30   27   84   85                                             
CONECT   35   21   36   86   87                                             
CONECT   36   35   37   51   88                                             
CONECT   37   36   38   89   90                                             
CONECT   38   37   39   91   92                                             
CONECT   39   38   40   50   93                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   48   94                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   95   96                                             
CONECT   44   43   45   46   97                                             
CONECT   45   44   98                                                       
CONECT   46   44   47   48   99                                             
CONECT   47   46  100                                                       
CONECT   48   46   49   41  101                                             
CONECT   49   48  102                                                       
CONECT   50   39   51  103  104                                             
CONECT   51   50   20   36  105                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    9                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   11                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   21                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   41                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   45                                                            
CONECT   99   46                                                            
CONECT  100   47                                                            
CONECT  101   48                                                            
CONECT  102   49                                                            
CONECT  103   50                                                            
CONECT  104   50                                                            
CONECT  105   51                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  218    0
END

RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
   -2.2786   -0.1412   -4.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136   -0.7101   -3.1053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6467   -1.9307   -2.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    0.4012   -2.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    0.1359   -0.7235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3070   -0.9611   -0.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -0.6892    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696    0.5415    0.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644   -1.6792    1.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8808   -2.9867    1.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7527   -1.5770    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6186   -2.5820    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6604   -3.8475    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4892   -4.7766    1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2458   -4.4457    2.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1926   -3.1597    2.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3758   -2.2330    2.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.2617   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -1.4976   -0.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919    0.5578   -0.7099 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    0.0970   -0.5977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7775   -1.1098    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -1.8386    0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442   -1.5671   -0.0830 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470   -2.7547    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -3.0411    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5634   -4.2946    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9186   -5.1015    1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -6.2209    2.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0814   -5.8636    1.5651 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167   -6.4583    1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2034   -6.7091    1.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525   -6.7636    3.2863 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9402   -4.7961    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    1.3044    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    2.3978   -0.8420 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8201    3.7421   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067    4.7103   -0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    4.3004   -0.2389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5622    5.0569   -0.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816    5.8191    0.0694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1533    7.1443   -0.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983    7.6061   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905    7.6764   -0.2957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5623    7.6693   -1.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429    6.5146    0.6728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9414    6.9311    1.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    5.3809    0.1140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1844    4.9736   -1.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    2.8452   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    1.9740   -0.9991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8584   -0.7792   -5.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -0.0731   -4.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    0.8575   -4.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -1.0126   -3.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -2.2389   -3.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003   -1.7434   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -2.7993   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567    1.2606   -2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935    0.6868   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    1.0053   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   -1.9549   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849   -1.4727    2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0394   -3.5228    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1864   -0.5691    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6868   -1.8518   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0968   -4.1847   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5398   -5.7858    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8671   -5.2159    2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8034   -2.9217    3.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3431   -1.2123    2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247    0.0371   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493   -0.9980   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826   -2.6584    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -3.6430    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702   -3.1717   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112   -2.2216    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932   -4.9634    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855   -7.1525    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7801   -6.3680    3.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0248   -6.4817    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123   -7.7029    3.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3665   -6.0539    4.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6916   -3.9879    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505   -5.1968   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214    1.1738   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.3792    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327    2.3271   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    4.0670   -0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    3.7515    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    5.7199   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782    4.7733   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    4.5711    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508    5.7461    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241    7.0400   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    8.6485   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919    8.6402    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989    8.6058   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026    6.2590    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471    7.7103    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078    4.5372    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966    4.0588   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    2.4683    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894    2.8125   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420    2.0190   -2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3AS,6R,7as)-N-[2-(1-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-1-[(2R)-2-{[(2R)-1,2-dihydroxy-3-phenylpropylidene]amino}-4-methylpentanoyl]-6-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-octahydro-1H-indole-2-carboximidate	Generator

Chemical Formula

C₃₆H₅₄N₆O₉

Average Mass

714.8610 Da

Monoisotopic Mass

714.39523 Da

IUPAC Name

(2S,3aS,6R,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-1-[(2R)-2-[(2R)-2-hydroxy-3-phenylpropanamido]-4-methylpentanoyl]-6-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-octahydro-1H-indole-2-carboxamide

Traditional Name

(2S,3aS,6R,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-1-[(2R)-2-[(2R)-2-hydroxy-3-phenylpropanamido]-4-methylpentanoyl]-6-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-octahydroindole-2-carboxamide

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H](NC(=O)[C@H](O)CC1=CC=CC=C1)C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCC1=CCN(C1)C(N)=N)O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C36H54N6O9/c1-20(2)14-25(40-33(48)28(43)15-21-6-4-3-5-7-21)34(49)42-26-17-24(51-35-31(46)30(45)29(44)19-50-35)9-8-23(26)16-27(42)32(47)39-12-10-22-11-13-41(18-22)36(37)38/h3-7,11,20,23-31,35,43-46H,8-10,12-19H2,1-2H3,(H3,37,38)(H,39,47)(H,40,48)/t23-,24+,25+,26-,27-,28+,29+,30-,31+,35+/m0/s1

InChI Key

ZLUQPKGCJYFQGT-PUWCCGQOSA-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
Planktothrix	NPAtlas	17524987
Planktothrix agardhii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
O-glycosyl compound
Glycosyl compound
Alpha-amino acid or derivatives
Indole or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Monocyclic benzene moiety
Oxane
Fatty amide
Fatty acyl
Monosaccharide
Benzenoid
Pyrrolidine
Pyrroline
Tertiary carboxylic acid amide
Secondary alcohol
Secondary carboxylic acid amide
Guanidine
Carboxamide group
Acetal
Oxacycle
Azacycle
Organoheterocyclic compound
Carboximidamide
Polyol
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Imine
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.38	ALOGPS
logP	-1.3	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.02	ChemAxon
pKa (Strongest Basic)	11.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	231 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	197.25 m³·mol⁻¹	ChemAxon
Polarizability	78.94 Å³	ChemAxon
Number of Rings	5	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

NPA006922

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437065

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585053

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ishida K, Christiansen G, Yoshida WY, Kurmayer R, Welker M, Valls N, Bonjoch J, Hertweck C, Borner T, Hemscheidt T, Dittmann E: Biosynthesis and structure of aeruginoside 126A and 126B, cyanobacterial peptide glycosides bearing a 2-carboxy-6-hydroxyoctahydroindole moiety. Chem Biol. 2007 May;14(5):565-576. doi: 10.1016/j.chembiol.2007.04.006. [PubMed:17524987 ]

Showing NP-Card for Aeruginoside 126A (NP0007082)

MOL for NP0007082 (Aeruginoside 126A)

3D MOL for NP0007082 (Aeruginoside 126A)

3D SDF for NP0007082 (Aeruginoside 126A)

3D-SDF for NP0007082 (Aeruginoside 126A)

PDB for NP0007082 (Aeruginoside 126A)

3D PDB for NP0007082 (Aeruginoside 126A)

SMILES for NP0007082 (Aeruginoside 126A)

INCHI for NP0007082 (Aeruginoside 126A)

Structure for NP0007082 (Aeruginoside 126A)

3D Structure for NP0007082 (Aeruginoside 126A)