NP-MRD: Showing NP-Card for (2s)-2-{[(2s)-2-{[(2s)-2-{[(2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid (NP0222217)

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Record Information

Version

2.0

Created at

2022-09-06 00:00:08 UTC

Updated at

2022-09-06 00:00:09 UTC

NP-MRD ID

NP0222217

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-{[(2s)-2-{[(2s)-2-{[(2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid

Description

(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. (2s)-2-{[(2s)-2-{[(2s)-2-{[(2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid is found in Phytolacca americana. Based on a literature review very few articles have been published on (2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062202002D          

 49 50  0  0  1  0            999 V2000
   18.9885   -8.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1784   -8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9084   -7.9294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4485   -7.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0982   -7.7735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8282   -6.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3683   -6.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1784   -6.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0982   -5.5908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2881   -5.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6383   -4.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3683   -4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5789   -3.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5629   -3.1230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3425   -2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6634   -2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4821   -1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9798   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6589   -3.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8402   -3.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5581   -8.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8282   -9.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7480   -8.2413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2079   -8.8649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3978   -8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1277   -7.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8577   -9.3326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0476   -9.1767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7775   -8.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9674   -8.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4273   -8.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   -7.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5075   -9.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7775  -10.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   -9.6445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1573  -10.2681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3471  -10.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070  -10.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9969  -10.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4568  -11.2036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467  -11.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1066  -11.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766  -10.2681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4273  -11.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2374  -11.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872  -11.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4780   -9.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2881   -9.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9379  -10.2681    0.0000 C   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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 20  1  0  0  0  0
 15 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  4  0  0  0
 21 23  2  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  4  0  0  0
 25 27  2  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  4  0  0  0
 33 35  2  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 24 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

104105  0  0  0  0  0  0  0  0999 V2000
   11.1324   -1.7935    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4353   -0.8022    1.0625 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7747    0.0036    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1800    1.3484    0.2254 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6373   -0.4674   -0.3822 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1720    0.1782   -1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9031   -0.2716   -2.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978   -0.0584   -1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4486   -0.5622   -0.1290 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0999   -0.4180    0.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687    0.0268   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118    0.5280   -1.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898    0.0728    0.6541 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8525   -0.2703    2.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413   -1.6605    2.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -1.6158    4.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   -2.4969    2.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630   -0.4672   -0.0924 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965   -0.2802   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643   -1.4854   -1.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    0.9038   -1.3095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3475    0.6779   -1.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    0.0072   -1.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -0.4865   -3.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957   -0.2399   -1.8176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9002    0.5344   -0.6647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587    0.2590    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429    1.2165    1.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5809   -0.9540    0.2695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4408   -1.6615    1.5194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0155   -0.7808   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7909    0.1441    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0891    1.4683    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7919    1.9856    1.4405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9646    1.0594    2.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6088    1.0612    3.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6653   -0.0468    4.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0348   -1.1778    4.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3811   -1.2336    2.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3366   -0.1204    1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164    0.3193   -3.0032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9453    1.8069   -3.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -0.3798   -4.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304   -1.8682   -4.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795    2.2001   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285    3.2247   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    2.2305    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152    0.3330    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5591   -0.1384    1.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4820    1.6076    0.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7897    2.0513    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8624    1.6583   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1252   -1.3428   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806   -0.0894   -2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2923    1.2874   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9932   -1.4133   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7911    0.1257   -3.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8555   -0.6513   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2559    1.0245   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7483   -1.6027   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0103    0.2148    2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    0.2727    2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560   -2.1612    2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068   -2.5939    4.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076   -1.2964    4.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -0.7952    4.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024   -2.8571    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -3.4807    2.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669   -2.1405    2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372   -2.1684   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494    1.0697   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5976   -1.3252   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813    1.0481    2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5343   -2.2037    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1909   -0.5198   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7866    1.9666   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1637    2.9708    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0844    1.9923    3.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1833    0.0001    5.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5533    3.0820   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    3.0866   -2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    4.2328   -1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752    2.9632    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    2.6106    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    1.2559    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369    2.4033    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
 44 43  1  0
 43 41  1  0
 41 42  1  0
 41 25  1  0
 25 26  1  0
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 24 74  1  0
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 46 99  1  0
 46100  1  0
 47101  1  0
 47102  1  0
 47103  1  0
 20 72  1  0
 13 62  1  1
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 12 61  1  0
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  7 56  1  0
  7 57  1  0
  6 54  1  0
  6 55  1  0
  5 53  1  0
  4 51  1  0
  4 52  1  0
  2  1  1  0
 50104  1  0
M  END


  Mrv1652309062202002D          

 49 50  0  0  1  0            999 V2000
   18.9885   -8.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1784   -8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9084   -7.9294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4485   -7.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0982   -7.7735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8282   -6.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3683   -6.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1784   -6.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0982   -5.5908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2881   -5.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6383   -4.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3683   -4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5789   -3.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5629   -3.1230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3425   -2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6634   -2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4821   -1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9798   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6589   -3.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8402   -3.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5581   -8.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8282   -9.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7480   -8.2413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2079   -8.8649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3978   -8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1277   -7.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8577   -9.3326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0476   -9.1767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7775   -8.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9674   -8.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4273   -8.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   -7.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5075   -9.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7775  -10.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   -9.6445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1573  -10.2681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3471  -10.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070  -10.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9969  -10.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4568  -11.2036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467  -11.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1066  -11.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766  -10.2681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4273  -11.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2374  -11.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872  -11.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4780   -9.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2881   -9.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9379  -10.2681    0.0000 C   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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 20  1  0  0  0  0
 15 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  4  0  0  0
 21 23  2  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  4  0  0  0
 25 27  2  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  4  0  0  0
 33 35  2  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 24 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222217

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](N=C(O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H55N9O6/c1-7-20(6)28(43-29(44)23(35)16-21-17-39-24-12-9-8-11-22(21)24)32(47)42-27(19(4)5)31(46)41-26(15-18(2)3)30(45)40-25(33(48)49)13-10-14-38-34(36)37/h8-9,11-12,17-20,23,25-28,39H,7,10,13-16,35H2,1-6H3,(H,40,45)(H,41,46)(H,42,47)(H,43,44)(H,48,49)(H4,36,37,38)/t20-,23-,25-,26-,27-,28-/m0/s1

> <INCHI_KEY>
YEDKWJKZUPWFIU-NQGZQRGVSA-N

> <FORMULA>
C34H55N9O6

> <MOLECULAR_WEIGHT>
685.871

> <EXACT_MASS>
685.427530527

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
75.39107116593892

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid

> <JCHEM_LOGP>
0.48705024862551555

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.5284178747145214

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.045520579826143

> <JCHEM_PKA_STRONGEST_BASIC>
12.073712131881786

> <JCHEM_POLAR_SURFACE_AREA>
271.37

> <JCHEM_REFRACTIVITY>
197.17080000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      35.445 -16.548   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.933 -16.257   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.429 -14.802   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.437 -13.638   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.917 -14.511   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      31.413 -13.055   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      32.421 -11.891   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      33.933 -12.182   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      31.917 -10.436   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      30.404 -10.145   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      32.925  -9.272   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.421  -7.817   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.947  -7.369   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      30.918  -5.830   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      32.373  -5.326   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.972  -3.907   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.500  -3.716   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.429  -4.944   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.830  -6.363   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.302  -6.554   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.909 -15.675   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      31.413 -17.130   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      29.396 -15.384   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      28.388 -16.548   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.876 -16.257   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      26.372 -14.802   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      25.868 -17.421   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      24.355 -17.130   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.851 -15.675   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.339 -15.384   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.331 -16.548   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.835 -13.929   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.347 -18.294   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      23.851 -19.749   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      21.835 -18.003   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      20.827 -19.167   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.315 -18.876   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.306 -20.040   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.794 -19.749   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      15.786 -20.913   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      14.274 -20.622   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      13.266 -21.786   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      13.770 -19.167   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      21.331 -20.622   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      22.843 -20.913   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      20.323 -21.786   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      28.892 -18.003   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      30.404 -18.294   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      27.884 -19.167   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   12   15                                                  
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   47                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   36   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   24   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoate	Generator

Chemical Formula

C₃₄H₅₅N₉O₆

Average Mass

685.8710 Da

Monoisotopic Mass

685.42753 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](N=C(O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CCCNC(N)=N)C(O)=O

InChI Identifier

InChI=1S/C34H55N9O6/c1-7-20(6)28(43-29(44)23(35)16-21-17-39-24-12-9-8-11-22(21)24)32(47)42-27(19(4)5)31(46)41-26(15-18(2)3)30(45)40-25(33(48)49)13-10-14-38-34(36)37/h8-9,11-12,17-20,23,25-28,39H,7,10,13-16,35H2,1-6H3,(H,40,45)(H,41,46)(H,42,47)(H,43,44)(H,48,49)(H4,36,37,38)/t20-,23-,25-,26-,27-,28-/m0/s1

InChI Key

YEDKWJKZUPWFIU-NQGZQRGVSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Phytolacca americana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Arginine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
3-alkylindole
Indole or derivatives
Indole
Aralkylamine
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Amino acid or derivatives
Amino acid
Guanidine
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Imine
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.49	ChemAxon
pKa (Strongest Acidic)	3.05	ChemAxon
pKa (Strongest Basic)	12.07	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	271.37 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	197.17 m³·mol⁻¹	ChemAxon
Polarizability	75.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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

163189436

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-{[(2s)-2-{[(2s)-2-{[(2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid (NP0222217)

MOL for NP0222217 ((2s)-2-{[(2s)-2-{[(2s)-2-{[(2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid)

3D MOL for NP0222217 ((2s)-2-{[(2s)-2-{[(2s)-2-{[(2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid)

3D SDF for NP0222217 ((2s)-2-{[(2s)-2-{[(2s)-2-{[(2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid)

3D-SDF for NP0222217 ((2s)-2-{[(2s)-2-{[(2s)-2-{[(2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid)

PDB for NP0222217 ((2s)-2-{[(2s)-2-{[(2s)-2-{[(2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid)

3D PDB for NP0222217 ((2s)-2-{[(2s)-2-{[(2s)-2-{[(2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid)

SMILES for NP0222217 ((2s)-2-{[(2s)-2-{[(2s)-2-{[(2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid)

INCHI for NP0222217 ((2s)-2-{[(2s)-2-{[(2s)-2-{[(2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid)

Structure for NP0222217 ((2s)-2-{[(2s)-2-{[(2s)-2-{[(2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid)

3D Structure for NP0222217 ((2s)-2-{[(2s)-2-{[(2s)-2-{[(2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid)