NP-MRD: Showing NP-Card for {9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl}acetic acid (NP0238650)

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Record Information

Version

2.0

Created at

2022-09-06 22:04:35 UTC

Updated at

2022-09-06 22:04:35 UTC

NP-MRD ID

NP0238650

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl}acetic acid

Description

2-{9-Benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-C-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl}acetic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 2-{9-Benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-C-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl}acetic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261505392D          

 51 52  0  0  0  0            999 V2000
   -2.7174    0.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372   -0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672   -1.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169   -1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271   -0.8607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073    0.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570    0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531    0.3866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    1.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    2.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    3.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    2.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    1.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    2.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240    1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -0.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -0.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637   -1.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -1.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -3.8230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637   -3.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -2.4198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -3.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941   -3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -1.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -2.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531   -1.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 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
 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  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 35 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
  6 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

102103  0  0  0  0  0  0  0  0999 V2000
    4.8573   -3.8855   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8876   -3.6808   -0.4660 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2511   -2.6529    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310   -1.9977    0.9318 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1486   -1.0051    1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2174   -2.6405   -1.3769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7547   -4.0740   -1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1685   -5.9323   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829   -6.8752    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385   -6.5361    1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349   -2.5438   -1.6384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6239   -1.7377   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7087   -1.7162   -1.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7908   -0.8499   -0.0128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1609   -1.2268    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486    0.5539   -0.3295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405    1.3384   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0136    1.7881   -2.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067    1.7754   -1.4302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8332    2.8211   -2.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676    3.9945   -2.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6837    7.2392    2.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    6.5032    1.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3935    2.6624   -0.3964 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903    3.6245   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954    1.2684   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    0.9557   -1.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392   -2.5515    0.5040 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2365   -1.4101    1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9195   -1.4589    1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988   -2.3550    1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4451   -2.3772    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1596   -1.6060    2.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  1  0
 14 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
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 28 29  1  0
 29 30  1  0
 30 32  1  0
 30 31  2  0
 28 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
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 46  8  1  0
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 43 38  1  0
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 45 96  1  0
 45 97  1  0
  8 60  1  1
  7 58  1  0
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  6 56  1  0
  6 57  1  0
  5 54  1  0
  5 55  1  0
  4 53  1  0
  2  1  1  0
 48 98  1  0
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 52100  1  0
 52101  1  0
 52102  1  0
  9 61  1  0
 12 62  1  1
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 13 65  1  0
M  END


  Mrv1533004261505392D          

 51 52  0  0  0  0            999 V2000
   -2.7174    0.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372   -0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672   -1.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169   -1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271   -0.8607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073    0.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570    0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531    0.3866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    1.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    2.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    3.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    2.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    1.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    2.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240    1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -0.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -0.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637   -1.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -1.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -3.8230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637   -3.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -2.4198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -3.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941   -3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -1.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -2.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531   -1.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 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
 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  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 35 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
  6 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238650

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC=CCC1NC(=O)C(C)NC(=O)C(CC(O)=O)NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CCCNC(=N)NC(=O)NC)NC(=O)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C34H51N9O8/c1-6-7-9-15-23-20(2)28(46)40-24(16-12-17-37-33(35)42-34(51)36-4)32(50)43(5)26(18-22-13-10-8-11-14-22)31(49)41-25(19-27(44)45)30(48)38-21(3)29(47)39-23/h7-11,13-14,20-21,23-26H,6,12,15-19H2,1-5H3,(H,38,48)(H,39,47)(H,40,46)(H,41,49)(H,44,45)(H4,35,36,37,42,51)

> <INCHI_KEY>
OPFHYLNKVKPGNV-UHFFFAOYSA-N

> <FORMULA>
C34H51N9O8

> <MOLECULAR_WEIGHT>
713.837

> <EXACT_MASS>
713.386059638

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
74.37601239599837

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{9-benzyl-3,10,15-trimethyl-12-[3-({[(methylcarbamoyl)amino]methanimidoyl}amino)propyl]-2,5,8,11,14-pentaoxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadecan-6-yl}acetic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-2.0577698039199093

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.852849535575562

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7003145531973227

> <JCHEM_PKA_STRONGEST_BASIC>
9.387697964470622

> <JCHEM_POLAR_SURFACE_AREA>
251.02

> <JCHEM_REFRACTIVITY>
197.12350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{9-benzyl-3,10,15-trimethyl-12-[3-({[(methylcarbamoyl)amino]methanimidoyl}amino)propyl]-2,5,8,11,14-pentaoxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadecan-6-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -5.072   0.431   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.568  -1.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.056  -1.316   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.552  -2.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.040  -3.062   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.032  -1.898   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.544  -1.607   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.048  -0.151   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.560   0.140   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.040   1.013   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.544   2.468   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.472   0.722   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.481   1.886   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.977   3.341   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.993   1.595   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.489   3.050   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.497   4.214   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.993   5.669   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.009   3.923   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       4.001   2.759   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.513   2.468   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.521   3.632   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.017   1.013   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.530   0.722   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.538   1.886   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.034   3.341   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.042   4.505   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.554   4.214   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.058   2.759   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.050   1.595   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       5.009  -0.151   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.497   0.140   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.513  -1.607   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.026  -1.898   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.505  -2.771   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.009  -4.226   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.505  -6.845   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       6.017  -7.136   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       7.026  -5.972   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       6.521  -4.517   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       8.538  -6.263   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       9.546  -5.099   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.042  -3.644   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0      11.058  -5.390   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      11.562  -6.845   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       2.993  -2.480   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       1.985  -3.644   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.489  -5.099   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.472  -3.353   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.536  -4.517   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   50                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   23   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   35   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    6   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

View in JSmol

Synonyms

Value	Source
2-{9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-C-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl}acetate	Generator

Chemical Formula

C₃₄H₅₁N₉O₈

Average Mass

713.8370 Da

Monoisotopic Mass

713.38606 Da

IUPAC Name

2-{9-benzyl-3,10,15-trimethyl-12-[3-({[(methylcarbamoyl)amino]methanimidoyl}amino)propyl]-2,5,8,11,14-pentaoxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadecan-6-yl}acetic acid

Traditional Name

{9-benzyl-3,10,15-trimethyl-12-[3-({[(methylcarbamoyl)amino]methanimidoyl}amino)propyl]-2,5,8,11,14-pentaoxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadecan-6-yl}acetic acid

CAS Registry Number

Not Available

SMILES

CCC=CCC1NC(=O)C(C)NC(=O)C(CC(O)=O)NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CCCNC(=N)NC(=O)NC)NC(=O)C1C

InChI Identifier

InChI=1S/C34H51N9O8/c1-6-7-9-15-23-20(2)28(46)40-24(16-12-17-37-33(35)42-34(51)36-4)32(50)43(5)26(18-22-13-10-8-11-14-22)31(49)41-25(19-27(44)45)30(48)38-21(3)29(47)39-23/h7-11,13-14,20-21,23-26H,6,12,15-19H2,1-5H3,(H,38,48)(H,39,47)(H,40,46)(H,41,49)(H,44,45)(H4,35,36,37,42,51)

InChI Key

OPFHYLNKVKPGNV-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, 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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Macrolactam
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Guanidine
Lactam
Carbonic acid derivative
Urea
Secondary carboxylic acid amide
Carboxylic acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboximidamide
Imine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.65	ALOGPS
logP	-2.1	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.7	ChemAxon
pKa (Strongest Basic)	9.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	251.02 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	197.12 m³·mol⁻¹	ChemAxon
Polarizability	74.38 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

72832353

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl}acetic acid (NP0238650)

MOL for NP0238650 ({9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl}acetic acid)

3D MOL for NP0238650 ({9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl}acetic acid)

3D SDF for NP0238650 ({9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl}acetic acid)

3D-SDF for NP0238650 ({9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl}acetic acid)

PDB for NP0238650 ({9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl}acetic acid)

3D PDB for NP0238650 ({9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl}acetic acid)

SMILES for NP0238650 ({9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl}acetic acid)

INCHI for NP0238650 ({9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl}acetic acid)

Structure for NP0238650 ({9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl}acetic acid)

3D Structure for NP0238650 ({9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl}acetic acid)