NP-MRD: Showing NP-Card for Aeruginosin KT608A (NP0010606)

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Record Information

Version

2.0

Created at

2021-01-05 20:04:15 UTC

Updated at

2021-07-15 17:06:34 UTC

NP-MRD ID

NP0010606

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aeruginosin KT608A

Provided By

NPAtlas

Description

Aeruginosin KT608A is found in Microcystis aeruginosa. Based on a literature review very few articles have been published on (2R,3aR,6R,7aR)-N-(4-carbamimidamidobutyl)-1-[(2R)-2-{[(2S)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121333D          

 88 91  0  0  0  0            999 V2000
    6.4929    0.4662    2.6370 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433    0.8008    1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6247    1.6536    2.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5425    0.3410    0.5641 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705   -0.5187   -0.0345 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6727    0.3154   -0.9511 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9902    1.3731   -0.1099 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0841    2.2428   -0.9546 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0485    1.4682   -1.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    0.7137   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166    0.6740    0.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -0.0426   -1.6301 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7963   -1.1582   -2.3118 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8565   -2.3384   -2.2955 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6962   -3.5538   -2.0882 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0702   -4.6959   -1.3840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2892   -4.3734   -0.8786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8067   -5.3066   -0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -3.0187   -0.1370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1176   -1.9985   -1.2304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0359   -0.6329   -0.8396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226    0.1225    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    1.3375    0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -0.3055    0.8694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5779   -0.3586    2.3271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5364   -1.2169    2.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -0.7052    2.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977   -1.4741    3.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337   -2.7978    3.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639   -3.3048    3.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -2.5285    3.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813    0.8383    0.8234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    0.5744    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876   -0.5531   -0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    1.5949    0.0856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7192    2.7565    0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903    1.9981   -1.3721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4578    3.0084   -1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7612    2.5978   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7929    3.5075   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5548    4.8722   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6298    5.7571   -1.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2562    5.2799   -1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2314    4.3780   -1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4704   -0.4984    3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375    1.1167    2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5895    1.2723    2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4406    2.6313    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634   -0.9553    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417   -1.2812   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -0.3048   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2420    0.8068   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    0.8998    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793    1.9948    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580    2.8571   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507    2.9470   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    1.5006   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    0.6568   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -0.9161   -3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -1.4064   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -2.3455   -3.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011   -3.2674   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763   -3.9207   -3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -5.6465   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -4.9449   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201   -4.1907   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108   -5.2125   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -2.9895    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -3.0515    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482   -2.0295   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360   -1.1425    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250   -0.6246    2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    0.6995    2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    0.3279    2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884   -1.0679    3.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255   -3.4302    4.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -4.3384    3.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   -2.8906    3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    1.7215    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1739    1.2667    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547    2.5868    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    1.1038   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209    2.3383   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0299    1.5435   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8206    3.1712   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9221    6.1234   -2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0951    6.3649   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2293    4.7346   -1.2594 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  2  3  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 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  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 21 12  1  0  0  0  0
 31 26  1  0  0  0  0
 44 38  1  0  0  0  0
 20 14  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 57  1  0  0  0  0
 12 58  1  6  0  0  0
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 15 62  1  0  0  0  0
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 35 80  1  1  0  0  0
 36 81  1  0  0  0  0
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 39 84  1  0  0  0  0
 40 85  1  0  0  0  0
 42 86  1  0  0  0  0
 43 87  1  0  0  0  0
 44 88  1  0  0  0  0
M  END

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
    6.4929    0.4662    2.6370 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433    0.8008    1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6247    1.6536    2.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5425    0.3410    0.5641 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705   -0.5187   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727    0.3154   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902    1.3731   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    2.2428   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485    1.4682   -1.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    0.7137   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166    0.6740    0.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -0.0426   -1.6301 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7963   -1.1582   -2.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565   -2.3384   -2.2955 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6962   -3.5538   -2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -4.6959   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -4.3734   -0.8786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8067   -5.3066   -0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -3.0187   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176   -1.9985   -1.2304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0359   -0.6329   -0.8396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226    0.1225    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    1.3375    0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -0.3055    0.8694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5779   -0.3586    2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5364   -1.2169    2.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -0.7052    2.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977   -1.4741    3.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337   -2.7978    3.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639   -3.3048    3.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -2.5285    3.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813    0.8383    0.8234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    0.5744    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876   -0.5531   -0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4578    3.0084   -1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5548    4.8722   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6298    5.7571   -1.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2314    4.3780   -1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4704   -0.4984    3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9634   -0.9553    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417   -1.2812   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -0.3048   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2420    0.8068   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    0.8998    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6580    2.8571   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0420    1.5006   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    0.6568   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -0.9161   -3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -1.4064   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -2.3455   -3.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011   -3.2674   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763   -3.9207   -3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -5.6465   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -4.9449   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201   -4.1907   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108   -5.2125   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -2.9895    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -3.0515    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482   -2.0295   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360   -1.1425    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250   -0.6246    2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    0.6995    2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    0.3279    2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884   -1.0679    3.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255   -3.4302    4.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -4.3384    3.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   -2.8906    3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    1.7215    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1739    1.2667    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547    2.5868    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    1.1038   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209    2.3383   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0299    1.5435   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8206    3.1712   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9221    6.1234   -2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0951    6.3649   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2293    4.7346   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 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  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 21 12  1  0
 31 26  1  0
 44 38  1  0
 20 14  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
 12 58  1  6
 13 59  1  0
 13 60  1  0
 14 61  1  6
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  6
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  6
 24 71  1  6
 25 72  1  0
 25 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 32 79  1  0
 35 80  1  1
 36 81  1  0
 37 82  1  0
 37 83  1  0
 39 84  1  0
 40 85  1  0
 42 86  1  0
 43 87  1  0
 44 88  1  0
M  END


  Mrv1652307012121333D          

 88 91  0  0  0  0            999 V2000
    6.4929    0.4662    2.6370 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433    0.8008    1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6247    1.6536    2.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5425    0.3410    0.5641 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705   -0.5187   -0.0345 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6727    0.3154   -0.9511 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9902    1.3731   -0.1099 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0841    2.2428   -0.9546 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0485    1.4682   -1.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    0.7137   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166    0.6740    0.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -0.0426   -1.6301 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7963   -1.1582   -2.3118 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8565   -2.3384   -2.2955 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6962   -3.5538   -2.0882 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0702   -4.6959   -1.3840 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.8946   -0.3055    0.8694 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7620   -0.7052    2.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977   -1.4741    3.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337   -2.7978    3.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639   -3.3048    3.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -2.5285    3.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813    0.8383    0.8234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    0.5744    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876   -0.5531   -0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7192    2.7565    0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903    1.9981   -1.3721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4578    3.0084   -1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7612    2.5978   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7929    3.5075   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5548    4.8722   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6298    5.7571   -1.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2562    5.2799   -1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2314    4.3780   -1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4704   -0.4984    3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375    1.1167    2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5895    1.2723    2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4406    2.6313    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634   -0.9553    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417   -1.2812   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7793    1.9948    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6293    0.6568   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7011   -3.2674   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763   -3.9207   -3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -5.6465   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -4.9449   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201   -4.1907   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9276    0.3279    2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884   -1.0679    3.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0484   -4.3384    3.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   -2.8906    3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    1.7215    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4209    2.3383   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0951    6.3649   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2293    4.7346   -1.2594 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  2  3  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 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  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 21 12  1  0  0  0  0
 31 26  1  0  0  0  0
 44 38  1  0  0  0  0
 20 14  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 57  1  0  0  0  0
 12 58  1  6  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 61  1  6  0  0  0
 15 62  1  0  0  0  0
 15 63  1  0  0  0  0
 16 64  1  0  0  0  0
 16 65  1  0  0  0  0
 17 66  1  6  0  0  0
 18 67  1  0  0  0  0
 19 68  1  0  0  0  0
 19 69  1  0  0  0  0
 20 70  1  6  0  0  0
 24 71  1  6  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 79  1  0  0  0  0
 35 80  1  1  0  0  0
 36 81  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 39 84  1  0  0  0  0
 40 85  1  0  0  0  0
 42 86  1  0  0  0  0
 43 87  1  0  0  0  0
 44 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010606

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N6O6/c33-32(34)36-15-5-4-14-35-29(42)27-18-22-10-13-24(40)19-26(22)38(27)31(44)25(16-20-6-2-1-3-7-20)37-30(43)28(41)17-21-8-11-23(39)12-9-21/h1-3,6-9,11-12,22,24-28,39-41H,4-5,10,13-19H2,(H,35,42)(H,37,43)(H4,33,34,36)/t22-,24-,25-,26-,27-,28+/m1/s1

> <INCHI_KEY>
HYPWKJJQJSEUDS-XGISLDBZSA-N

> <FORMULA>
C32H44N6O6

> <MOLECULAR_WEIGHT>
608.74

> <EXACT_MASS>
608.332233161

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
65.53341874363193

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3aR,6R,7aR)-N-{4-[(diaminomethylidene)amino]butyl}-6-hydroxy-1-[(2R)-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoyl]-octahydro-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
-0.10635337334550125

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.36591023221991

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.495105193985765

> <JCHEM_PKA_STRONGEST_BASIC>
11.255223717722476

> <JCHEM_POLAR_SURFACE_AREA>
203.59999999999997

> <JCHEM_REFRACTIVITY>
164.78219999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3aR,6R,7aR)-N-{4-[(diaminomethylidene)amino]butyl}-6-hydroxy-1-[(2R)-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoyl]-octahydroindole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
    6.4929    0.4662    2.6370 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433    0.8008    1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6247    1.6536    2.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5425    0.3410    0.5641 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705   -0.5187   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727    0.3154   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902    1.3731   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    2.2428   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485    1.4682   -1.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    0.7137   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166    0.6740    0.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -0.0426   -1.6301 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7963   -1.1582   -2.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565   -2.3384   -2.2955 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6962   -3.5538   -2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -4.6959   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -4.3734   -0.8786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8067   -5.3066   -0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -3.0187   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176   -1.9985   -1.2304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0359   -0.6329   -0.8396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226    0.1225    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    1.3375    0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -0.3055    0.8694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5779   -0.3586    2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5364   -1.2169    2.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -0.7052    2.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977   -1.4741    3.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337   -2.7978    3.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639   -3.3048    3.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -2.5285    3.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813    0.8383    0.8234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    0.5744    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876   -0.5531   -0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    1.5949    0.0856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7192    2.7565    0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903    1.9981   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4578    3.0084   -1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7612    2.5978   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7929    3.5075   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5548    4.8722   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6298    5.7571   -1.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2562    5.2799   -1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2314    4.3780   -1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4704   -0.4984    3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375    1.1167    2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5895    1.2723    2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4406    2.6313    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634   -0.9553    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417   -1.2812   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -0.3048   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2420    0.8068   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    0.8998    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793    1.9948    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580    2.8571   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507    2.9470   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    1.5006   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    0.6568   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -0.9161   -3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -1.4064   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -2.3455   -3.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011   -3.2674   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763   -3.9207   -3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -5.6465   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -4.9449   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201   -4.1907   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108   -5.2125   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -2.9895    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -3.0515    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482   -2.0295   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360   -1.1425    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250   -0.6246    2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    0.6995    2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    0.3279    2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884   -1.0679    3.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255   -3.4302    4.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -4.3384    3.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   -2.8906    3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    1.7215    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1739    1.2667    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547    2.5868    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    1.1038   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209    2.3383   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0299    1.5435   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8206    3.1712   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9221    6.1234   -2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0951    6.3649   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2293    4.7346   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 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  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 21 12  1  0
 31 26  1  0
 44 38  1  0
 20 14  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
 12 58  1  6
 13 59  1  0
 13 60  1  0
 14 61  1  6
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  6
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  6
 24 71  1  6
 25 72  1  0
 25 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 32 79  1  0
 35 80  1  1
 36 81  1  0
 37 82  1  0
 37 83  1  0
 39 84  1  0
 40 85  1  0
 42 86  1  0
 43 87  1  0
 44 88  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  N   UNK     0       6.493   0.466   2.637  0.00  0.00           N+0
HETATM    2  C   UNK     0       7.543   0.801   1.751  0.00  0.00           C+0
HETATM    3  N   UNK     0       8.625   1.654   2.148  0.00  0.00           N+0
HETATM    4  N   UNK     0       7.543   0.341   0.564  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.571  -0.519  -0.035  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.673   0.315  -0.951  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.990   1.373  -0.110  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.084   2.243  -0.955  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.049   1.468  -1.607  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.106   0.714  -0.867  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.117   0.674   0.367  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.086  -0.043  -1.630  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.796  -1.158  -2.312  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.857  -2.338  -2.296  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.696  -3.554  -2.088  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.070  -4.696  -1.384  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.289  -4.373  -0.879  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.807  -5.307  -0.012  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.171  -3.019  -0.137  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.118  -1.999  -1.230  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.036  -0.633  -0.840  0.00  0.00           N+0
HETATM   22  C   UNK     0      -0.723   0.123   0.090  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.370   1.337   0.289  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.895  -0.306   0.869  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.578  -0.359   2.327  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.536  -1.217   2.822  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.762  -0.705   2.968  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.798  -1.474   3.450  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.534  -2.798   3.799  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.264  -3.305   3.659  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.749  -2.529   3.180  0.00  0.00           C+0
HETATM   32  N   UNK     0      -2.881   0.838   0.823  0.00  0.00           N+0
HETATM   33  C   UNK     0      -4.120   0.574   0.209  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.388  -0.553  -0.276  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.197   1.595   0.086  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.719   2.757   0.722  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.390   1.998  -1.372  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.458   3.008  -1.482  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.761   2.598  -1.669  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.793   3.507  -1.773  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.555   4.872  -1.694  0.00  0.00           C+0
HETATM   42  O   UNK     0      -9.630   5.757  -1.805  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.256   5.280  -1.508  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.231   4.378  -1.404  0.00  0.00           C+0
HETATM   45  H   UNK     0       6.470  -0.498   3.040  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.737   1.117   2.918  0.00  0.00           H+0
HETATM   47  H   UNK     0       9.589   1.272   2.140  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.441   2.631   2.439  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.963  -0.955   0.788  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.042  -1.281  -0.659  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.878  -0.305  -1.411  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.242   0.807  -1.738  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.434   0.900   0.730  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.779   1.995   0.352  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.658   2.857  -1.641  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.551   2.947  -0.260  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.042   1.501  -2.662  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.629   0.657  -2.408  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.124  -0.916  -3.352  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.719  -1.406  -1.706  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.384  -2.345  -3.327  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.701  -3.267  -1.654  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.976  -3.921  -3.121  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.080  -5.646  -1.984  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.708  -4.945  -0.485  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.020  -4.191  -1.697  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.811  -5.213  -0.045  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.088  -2.990   0.460  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.698  -3.051   0.519  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.148  -2.030  -1.739  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.436  -1.143   0.448  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.525  -0.625   2.906  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.389   0.700   2.687  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.928   0.328   2.707  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.788  -1.068   3.557  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.325  -3.430   4.180  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.048  -4.338   3.931  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.774  -2.891   3.051  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.585   1.722   1.238  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.174   1.267   0.461  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.855   2.587   1.704  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.689   1.104  -1.952  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.421   2.338  -1.788  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.030   1.544  -1.742  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.821   3.171  -1.921  0.00  0.00           H+0
HETATM   86  H   UNK     0      -9.922   6.123  -2.700  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.095   6.365  -1.450  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.229   4.735  -1.259  0.00  0.00           H+0
CONECT    1    2   45   46                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   47   48                                                  
CONECT    4    2    5                                                       
CONECT    5    4    6   49   50                                             
CONECT    6    5    7   51   52                                             
CONECT    7    6    8   53   54                                             
CONECT    8    7    9   55   56                                             
CONECT    9    8   10   57                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   21   58                                             
CONECT   13   12   14   59   60                                             
CONECT   14   13   15   20   61                                             
CONECT   15   14   16   62   63                                             
CONECT   16   15   17   64   65                                             
CONECT   17   16   18   19   66                                             
CONECT   18   17   67                                                       
CONECT   19   17   20   68   69                                             
CONECT   20   19   21   14   70                                             
CONECT   21   20   22   12                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   32   71                                             
CONECT   25   24   26   72   73                                             
CONECT   26   25   27   31                                                  
CONECT   27   26   28   74                                                  
CONECT   28   27   29   75                                                  
CONECT   29   28   30   76                                                  
CONECT   30   29   31   77                                                  
CONECT   31   30   26   78                                                  
CONECT   32   24   33   79                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   80                                             
CONECT   36   35   81                                                       
CONECT   37   35   38   82   83                                             
CONECT   38   37   39   44                                                  
CONECT   39   38   40   84                                                  
CONECT   40   39   41   85                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   86                                                       
CONECT   43   41   44   87                                                  
CONECT   44   43   38   88                                                  
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
CONECT   84   39                                                            
CONECT   85   40                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   44                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  182    0
END

RDKit          3D

88 91  0  0  0  0  0  0  0  0999 V2000
    6.4929    0.4662    2.6370 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433    0.8008    1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6247    1.6536    2.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5425    0.3410    0.5641 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705   -0.5187   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727    0.3154   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902    1.3731   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    2.2428   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485    1.4682   -1.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    0.7137   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166    0.6740    0.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -0.0426   -1.6301 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7963   -1.1582   -2.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565   -2.3384   -2.2955 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6962   -3.5538   -2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -4.6959   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -4.3734   -0.8786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8067   -5.3066   -0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -3.0187   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176   -1.9985   -1.2304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0359   -0.6329   -0.8396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226    0.1225    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    1.3375    0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -0.3055    0.8694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5779   -0.3586    2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5364   -1.2169    2.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -0.7052    2.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977   -1.4741    3.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337   -2.7978    3.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639   -3.3048    3.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -2.5285    3.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1203    0.5744    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876   -0.5531   -0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    1.5949    0.0856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7192    2.7565    0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903    1.9981   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4578    3.0084   -1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7612    2.5978   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7929    3.5075   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5548    4.8722   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6298    5.7571   -1.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2562    5.2799   -1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2314    4.3780   -1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4704   -0.4984    3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375    1.1167    2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5895    1.2723    2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4406    2.6313    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634   -0.9553    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417   -1.2812   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -0.3048   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2420    0.8068   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    0.8998    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793    1.9948    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580    2.8571   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507    2.9470   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    1.5006   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    0.6568   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -0.9161   -3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -1.4064   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -2.3455   -3.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011   -3.2674   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763   -3.9207   -3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -5.6465   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -4.9449   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201   -4.1907   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108   -5.2125   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -2.9895    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -3.0515    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482   -2.0295   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360   -1.1425    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250   -0.6246    2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    0.6995    2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    0.3279    2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884   -1.0679    3.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255   -3.4302    4.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -4.3384    3.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   -2.8906    3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    1.7215    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1739    1.2667    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547    2.5868    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    1.1038   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209    2.3383   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0299    1.5435   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8206    3.1712   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9221    6.1234   -2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0951    6.3649   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2293    4.7346   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
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 24 25  1  0
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 29 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 21 12  1  0
 31 26  1  0
 44 38  1  0
 20 14  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
 12 58  1  6
 13 59  1  0
 13 60  1  0
 14 61  1  6
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  6
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  6
 24 71  1  6
 25 72  1  0
 25 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 32 79  1  0
 35 80  1  1
 36 81  1  0
 37 82  1  0
 37 83  1  0
 39 84  1  0
 40 85  1  0
 42 86  1  0
 43 87  1  0
 44 88  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3AR,6R,7ar)-N-(4-carbamimidamidobutyl)-1-[(2R)-2-{[(2S)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidate	Generator

Chemical Formula

C₃₂H₄₄N₆O₆

Average Mass

608.7400 Da

Monoisotopic Mass

608.33223 Da

IUPAC Name

(2R,3aR,6R,7aR)-N-{4-[(diaminomethylidene)amino]butyl}-6-hydroxy-1-[(2R)-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoyl]-octahydro-1H-indole-2-carboxamide

Traditional Name

(2R,3aR,6R,7aR)-N-{4-[(diaminomethylidene)amino]butyl}-6-hydroxy-1-[(2R)-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoyl]-octahydroindole-2-carboxamide

CAS Registry Number

Not Available

SMILES

NC(N)=NCCCCNC(=O)[C@H]1C[C@H]2CC[C@@H](O)C[C@H]2N1C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](O)CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C32H44N6O6/c33-32(34)36-15-5-4-14-35-29(42)27-18-22-10-13-24(40)19-26(22)38(27)31(44)25(16-20-6-2-1-3-7-20)37-30(43)28(41)17-21-8-11-23(39)12-9-21/h1-3,6-9,11-12,22,24-28,39-41H,4-5,10,13-19H2,(H,35,42)(H,37,43)(H4,33,34,36)/t22-,24-,25-,26-,27-,28+/m1/s1

InChI Key

HYPWKJJQJSEUDS-XGISLDBZSA-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
Microcystis aeruginosa	NPAtlas	22280481

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	0.75	ALOGPS
logP	-0.11	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	11.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.6 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	164.78 m³·mol⁻¹	ChemAxon
Polarizability	65.53 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

NPA001308

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28502833

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57332917

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aeruginosin KT608A (NP0010606)

MOL for NP0010606 (Aeruginosin KT608A)

3D MOL for NP0010606 (Aeruginosin KT608A)

3D SDF for NP0010606 (Aeruginosin KT608A)

3D-SDF for NP0010606 (Aeruginosin KT608A)

PDB for NP0010606 (Aeruginosin KT608A)

3D PDB for NP0010606 (Aeruginosin KT608A)

SMILES for NP0010606 (Aeruginosin KT608A)

INCHI for NP0010606 (Aeruginosin KT608A)

Structure for NP0010606 (Aeruginosin KT608A)

3D Structure for NP0010606 (Aeruginosin KT608A)