NP-MRD: Showing NP-Card for Aeruginosin NAL4 (NP0012116)

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Record Information

Version

2.0

Created at

2021-01-05 21:35:50 UTC

Updated at

2021-07-15 17:10:52 UTC

NP-MRD ID

NP0012116

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aeruginosin NAL4

Provided By

NPAtlas

Description

Aeruginosin NAL4 is found in Nodularia spumigena AV1. Based on a literature review very few articles have been published on (2S,3aS,7aS)-N-(5-carbamimidamido-1-oxopentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-2-[(1-hydroxyoctylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydro-1H-indole-2-carboximidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121583D          

111114  0  0  0  0            999 V2000
    5.3454   -4.5867   -2.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895   -3.1554   -2.6287 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3287   -2.2605   -1.4752 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9875   -0.7779   -1.7919 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7453   -0.2991   -2.9571 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5622    1.0987   -3.3623 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2393    1.6135   -3.7497 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2614    1.7006   -2.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022    1.7050   -1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    1.7879   -2.8808 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886    1.8681   -1.7773 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2982    3.2439   -1.7112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4113    3.6654   -2.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    3.3826   -3.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    3.7187   -4.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    4.3780   -5.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679    4.7180   -6.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260    4.6695   -5.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272    4.3167   -3.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    0.8581   -1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290    0.1121   -2.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349    0.5413   -1.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860    0.9970    0.1785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8612    1.4858    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    1.6387    1.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261    1.8384    2.4695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745    2.3530    3.5995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6252    1.2361    4.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    0.1619    4.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    3.5044    4.2773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5539    3.9672    5.4173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2757    5.1362    6.0958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5338    4.6271    6.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6112    5.3328    6.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057    4.7143    7.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061    6.6693    6.1965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869   -0.2512    0.7234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3053   -0.4884   -0.5198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0857   -1.7593   -0.4643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9150   -2.5567   -1.7150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4654   -2.9010   -1.8631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0053   -3.6326   -0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988   -4.9282   -1.1097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3348   -5.2521   -0.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -6.6562   -0.9414 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9941   -7.2320   -0.6595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8520   -6.8116   -1.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129   -6.9777    0.0564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8926   -6.8817    1.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361   -5.8818   -0.2250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7838   -5.3275    1.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -1.6563   -2.0082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2709   -0.4161   -1.5670 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0913   -4.6776   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4316   -4.7361   -2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -5.2988   -2.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6631   -2.9136   -3.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348   -3.0759   -2.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051   -2.4934   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3837   -2.2863   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720   -0.2554   -0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7496   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676   -0.4992   -2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -0.9332   -3.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3098    1.3043   -4.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0182    1.7480   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    2.6919   -4.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    1.0484   -4.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010    1.7962   -3.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012    1.7232   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    3.9636   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    3.3133   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795    2.8658   -2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    3.5005   -4.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086    5.1962   -7.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976    5.1884   -5.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    4.5440   -3.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203    1.7667   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537    1.7499    2.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    2.6227    3.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    1.3253    5.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167    4.3510    3.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044    3.2320    4.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398    4.2876    5.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861    3.1875    6.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976    5.8741    5.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744    5.5379    6.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049    4.6698    8.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463    4.3257    6.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033    6.9162    5.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811    7.4230    6.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -1.0122    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    0.0498    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897    0.3978   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8573   -2.4054    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -1.4996   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5452   -3.4689   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910   -2.0027   -2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064   -3.5867   -2.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -5.1677   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -7.0468   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -6.8853    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326   -8.3431   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -6.9959   -2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995   -7.9421   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -7.7551    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676   -6.2812   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893   -4.4752    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -1.8773   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619   -1.5943   -3.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    0.0771   -2.4661 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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  3  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 23 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
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 48 50  1  0  0  0  0
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 41 52  1  0  0  0  0
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 19 13  1  0  0  0  0
 53 22  1  0  0  0  0
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  1 54  1  0  0  0  0
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  2 57  1  0  0  0  0
  2 58  1  0  0  0  0
  3 59  1  0  0  0  0
  3 60  1  0  0  0  0
  4 61  1  0  0  0  0
  4 62  1  0  0  0  0
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  6 65  1  0  0  0  0
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  7 67  1  0  0  0  0
  7 68  1  0  0  0  0
 10 69  1  0  0  0  0
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 45101  1  6  0  0  0
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 50107  1  6  0  0  0
 51108  1  0  0  0  0
 52109  1  0  0  0  0
 52110  1  0  0  0  0
 53111  1  6  0  0  0
M  END

     RDKit          3D

111114  0  0  0  0  0  0  0  0999 V2000
    5.3454   -4.5867   -2.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895   -3.1554   -2.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287   -2.2605   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -0.7779   -1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453   -0.2991   -2.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622    1.0987   -3.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393    1.6135   -3.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614    1.7006   -2.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022    1.7050   -1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    1.7879   -2.8808 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886    1.8681   -1.7773 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2982    3.2439   -1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4113    3.6654   -2.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    3.3826   -3.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    3.7187   -4.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    4.3780   -5.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679    4.7180   -6.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260    4.6695   -5.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272    4.3167   -3.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    0.8581   -1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290    0.1121   -2.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349    0.5413   -1.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860    0.9970    0.1785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8612    1.4858    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    1.6387    1.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261    1.8384    2.4695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745    2.3530    3.5995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6252    1.2361    4.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121583D          

111114  0  0  0  0            999 V2000
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 53111  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0012116

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N1[C@]([H])(C(=O)N([H])[C@]([H])(C([H])=O)C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H58N6O10/c1-2-3-4-5-6-9-31(47)42-27(17-22-10-13-25(46)14-11-22)35(51)43-28-19-26(52-36-33(49)32(48)30(21-45)53-36)15-12-23(28)18-29(43)34(50)41-24(20-44)8-7-16-40-37(38)39/h10-11,13-14,20,23-24,26-30,32-33,36,45-46,48-49H,2-9,12,15-19,21H2,1H3,(H,41,50)(H,42,47)(H4,38,39,40)/t23-,24-,26-,27-,28-,29-,30-,32+,33+,36-/m0/s1

> <INCHI_KEY>
KCMPXGXUUZANFE-FAQOGLRESA-N

> <FORMULA>
C37H58N6O10

> <MOLECULAR_WEIGHT>
746.903

> <EXACT_MASS>
746.421442092

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
80.89525332741809

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3aS,6S,7aS)-N-[(2S)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]-6-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-3-(4-hydroxyphenyl)-2-octanamidopropanoyl]-octahydro-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
-0.20233072192060064

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.066819088962273

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.49513040054605

> <JCHEM_PKA_STRONGEST_BASIC>
11.20895423644467

> <JCHEM_POLAR_SURFACE_AREA>
259.36

> <JCHEM_REFRACTIVITY>
192.9543

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3aS,6S,7aS)-N-[(2S)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]-6-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-3-(4-hydroxyphenyl)-2-octanamidopropanoyl]-octahydroindole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111114  0  0  0  0  0  0  0  0999 V2000
    5.3454   -4.5867   -2.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895   -3.1554   -2.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287   -2.2605   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -0.7779   -1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453   -0.2991   -2.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622    1.0987   -3.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393    1.6135   -3.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614    1.7006   -2.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022    1.7050   -1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    1.7879   -2.8808 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886    1.8681   -1.7773 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2982    3.2439   -1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4113    3.6654   -2.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5493    3.7187   -4.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    4.3780   -5.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6260    4.6695   -5.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272    4.3167   -3.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6860    0.9970    0.1785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8612    1.4858    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    1.6387    1.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4654   -2.9010   -1.8631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0053   -3.6326   -0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988   -4.9282   -1.1097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3348   -5.2521   -0.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -6.6562   -0.9414 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9941   -7.2320   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -6.8116   -1.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129   -6.9777    0.0564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8926   -6.8817    1.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361   -5.8818   -0.2250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7838   -5.3275    1.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -1.6563   -2.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709   -0.4161   -1.5670 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0913   -4.6776   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4316   -4.7361   -2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -5.2988   -2.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6631   -2.9136   -3.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348   -3.0759   -2.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051   -2.4934   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3837   -2.2863   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720   -0.2554   -0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7496   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676   -0.4992   -2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -0.9332   -3.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3098    1.3043   -4.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0182    1.7480   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    2.6919   -4.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    1.0484   -4.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010    1.7962   -3.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012    1.7232   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    3.9636   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    3.3133   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795    2.8658   -2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4086    5.1962   -7.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976    5.1884   -5.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    4.5440   -3.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203    1.7667   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1086    1.3253    5.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4976    5.8741    5.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9049    4.6698    8.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463    4.3257    6.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033    6.9162    5.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811    7.4230    6.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -1.0122    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    0.0498    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897    0.3978   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8573   -2.4054    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -1.4996   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5452   -3.4689   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910   -2.0027   -2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064   -3.5867   -2.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -5.1677   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -7.0468   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -6.8853    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326   -8.3431   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -6.9959   -2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995   -7.9421   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -7.7551    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676   -6.2812   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893   -4.4752    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -1.8773   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619   -1.5943   -3.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    0.0771   -2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  6  7  1  0
  7  8  1  0
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  8 10  1  0
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 14 15  1  0
 15 16  2  0
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 18 19  2  0
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 20 21  2  0
 20 22  1  0
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 31 32  1  0
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 34 36  1  0
 23 37  1  0
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  3 59  1  0
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 37 93  1  0
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 43100  1  6
 45101  1  6
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 46103  1  0
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 50107  1  6
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 52110  1  0
 53111  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       5.345  -4.587  -2.246  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.989  -3.155  -2.629  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.329  -2.260  -1.475  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.987  -0.778  -1.792  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.745  -0.299  -2.957  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.562   1.099  -3.362  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.239   1.613  -3.750  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.261   1.701  -2.677  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.602   1.705  -1.446  0.00  0.00           O+0
HETATM   10  N   UNK     0       1.859   1.788  -2.881  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.889   1.868  -1.777  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.298   3.244  -1.711  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.411   3.665  -2.925  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.757   3.383  -3.006  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.549   3.719  -4.086  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.959   4.378  -5.149  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.768   4.718  -6.244  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.626   4.670  -5.093  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.127   4.317  -3.998  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.151   0.858  -1.876  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.029   0.112  -2.948  0.00  0.00           O+0
HETATM   22  N   UNK     0      -1.235   0.541  -1.065  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.686   0.997   0.179  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.861   1.486   1.241  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.347   1.639   1.227  0.00  0.00           O+0
HETATM   26  N   UNK     0      -1.526   1.838   2.470  0.00  0.00           N+0
HETATM   27  C   UNK     0      -0.775   2.353   3.599  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.625   1.236   4.586  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.107   0.162   4.323  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.435   3.504   4.277  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.554   3.967   5.417  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.276   5.136   6.096  0.00  0.00           C+0
HETATM   33  N   UNK     0      -2.534   4.627   6.587  0.00  0.00           N+0
HETATM   34  C   UNK     0      -3.611   5.333   6.622  0.00  0.00           C+0
HETATM   35  N   UNK     0      -4.806   4.714   7.135  0.00  0.00           N+0
HETATM   36  N   UNK     0      -3.706   6.669   6.197  0.00  0.00           N+0
HETATM   37  C   UNK     0      -2.487  -0.251   0.723  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.305  -0.488  -0.520  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.086  -1.759  -0.464  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.915  -2.557  -1.715  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.465  -2.901  -1.863  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.005  -3.633  -0.790  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.699  -4.928  -1.110  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.335  -5.252  -0.977  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.344  -6.656  -0.941  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.994  -7.232  -0.660  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.852  -6.812  -1.693  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.413  -6.978   0.056  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.893  -6.882   1.351  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.436  -5.882  -0.225  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.784  -5.327   1.010  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.625  -1.656  -2.008  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.271  -0.416  -1.567  0.00  0.00           C+0
HETATM   54  H   UNK     0       5.091  -4.678  -1.151  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.432  -4.736  -2.336  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.767  -5.299  -2.850  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.663  -2.914  -3.491  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.935  -3.076  -2.918  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.705  -2.493  -0.590  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.384  -2.286  -1.199  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.272  -0.255  -0.874  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.899  -0.750  -2.029  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.868  -0.499  -2.831  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.515  -0.933  -3.877  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.310   1.304  -4.198  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.018   1.748  -2.526  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.419   2.692  -4.093  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.840   1.048  -4.636  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.501   1.796  -3.836  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.501   1.723  -0.888  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.133   3.964  -1.542  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.358   3.313  -0.839  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.280   2.866  -2.200  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.599   3.501  -4.151  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.409   5.196  -7.054  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.198   5.188  -5.949  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.186   4.544  -3.953  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.520   1.767  -0.083  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.554   1.750   2.613  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.263   2.623   3.321  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.109   1.325   5.532  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.617   4.351   3.558  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.404   3.232   4.748  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.440   4.288   5.045  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.486   3.188   6.187  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.498   5.874   5.286  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.674   5.538   6.922  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.905   4.670   8.157  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.546   4.326   6.522  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.903   6.916   5.196  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.581   7.423   6.880  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.718  -1.012   0.884  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.063   0.050   1.602  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.990   0.398  -0.622  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.857  -2.405   0.411  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.175  -1.500  -0.364  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.545  -3.469  -1.622  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.291  -2.003  -2.600  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.406  -3.587  -2.747  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.928  -5.168  -2.190  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.701  -7.047  -1.931  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.430  -6.885   0.292  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.933  -8.343  -0.729  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.354  -6.996  -2.531  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.900  -7.942  -0.090  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.509  -7.755   1.582  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.368  -6.281  -0.663  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.289  -4.475   1.193  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.619  -1.877  -1.597  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.462  -1.594  -3.141  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.767   0.077  -2.466  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3   57   58                                             
CONECT    3    2    4   59   60                                             
CONECT    4    3    5   61   62                                             
CONECT    5    4    6   63   64                                             
CONECT    6    5    7   65   66                                             
CONECT    7    6    8   67   68                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   69                                                  
CONECT   11   10   12   20   70                                             
CONECT   12   11   13   71   72                                             
CONECT   13   12   14   19                                                  
CONECT   14   13   15   73                                                  
CONECT   15   14   16   74                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   75                                                       
CONECT   18   16   19   76                                                  
CONECT   19   18   13   77                                                  
CONECT   20   11   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   53                                                  
CONECT   23   22   24   37   78                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   79                                                  
CONECT   27   26   28   30   80                                             
CONECT   28   27   29   81                                                  
CONECT   29   28                                                            
CONECT   30   27   31   82   83                                             
CONECT   31   30   32   84   85                                             
CONECT   32   31   33   86   87                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   88   89                                                  
CONECT   36   34   90   91                                                  
CONECT   37   23   38   92   93                                             
CONECT   38   37   39   53   94                                             
CONECT   39   38   40   95   96                                             
CONECT   40   39   41   97   98                                             
CONECT   41   40   42   52   99                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   50  100                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   48  101                                             
CONECT   46   45   47  102  103                                             
CONECT   47   46  104                                                       
CONECT   48   45   49   50  105                                             
CONECT   49   48  106                                                       
CONECT   50   48   51   43  107                                             
CONECT   51   50  108                                                       
CONECT   52   41   53  109  110                                             
CONECT   53   52   22   38  111                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    2                                                            
CONECT   59    3                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    6                                                            
CONECT   67    7                                                            
CONECT   68    7                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   12                                                            
CONECT   72   12                                                            
CONECT   73   14                                                            
CONECT   74   15                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   19                                                            
CONECT   78   23                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   43                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
CONECT  103   46                                                            
CONECT  104   47                                                            
CONECT  105   48                                                            
CONECT  106   49                                                            
CONECT  107   50                                                            
CONECT  108   51                                                            
CONECT  109   52                                                            
CONECT  110   52                                                            
CONECT  111   53                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  228    0
END

RDKit          3D

111114  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3AS,7as)-N-(5-carbamimidamido-1-oxopentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-2-[(1-hydroxyoctylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydro-1H-indole-2-carboximidate	Generator

Chemical Formula

C₃₇H₅₈N₆O₁₀

Average Mass

746.9030 Da

Monoisotopic Mass

746.42144 Da

IUPAC Name

(2S,3aS,6S,7aS)-N-[(2S)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]-6-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-3-(4-hydroxyphenyl)-2-octanamidopropanoyl]-octahydro-1H-indole-2-carboxamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1[C@H]2CC(CC[C@H]2C[C@H]1C(=O)NC(CCCN=C(N)N)C=O)OC1OC(CO)C(O)C1O

InChI Identifier

InChI=1S/C37H58N6O10/c1-2-3-4-5-6-9-31(47)42-27(17-22-10-13-25(46)14-11-22)35(51)43-28-19-26(52-36-33(49)32(48)30(21-45)53-36)15-12-23(28)18-29(43)34(50)41-24(20-44)8-7-16-40-37(38)39/h10-11,13-14,20,23-24,26-30,32-33,36,45-46,48-49H,2-9,12,15-19,21H2,1H3,(H,41,50)(H,42,47)(H4,38,39,40)/t23-,24?,26?,27-,28-,29-,30?,32?,33?,36?/m0/s1

InChI Key

KCMPXGXUUZANFE-FAQOGLRESA-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
Nodularia spumigena AV1	NPAtlas	24040002

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	1.29	ALOGPS
logP	-0.2	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	11.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	259.36 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	192.95 m³·mol⁻¹	ChemAxon
Polarizability	80.9 Å³	ChemAxon
Number of Rings	4	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

NPA027416

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683743

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aeruginosin NAL4 (NP0012116)

MOL for NP0012116 (Aeruginosin NAL4)

3D MOL for NP0012116 (Aeruginosin NAL4)

3D SDF for NP0012116 (Aeruginosin NAL4)

3D-SDF for NP0012116 (Aeruginosin NAL4)

PDB for NP0012116 (Aeruginosin NAL4)

3D PDB for NP0012116 (Aeruginosin NAL4)

SMILES for NP0012116 (Aeruginosin NAL4)

INCHI for NP0012116 (Aeruginosin NAL4)

Structure for NP0012116 (Aeruginosin NAL4)

3D Structure for NP0012116 (Aeruginosin NAL4)