NP-MRD: Showing NP-Card for n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyhexadecanimidic acid (NP0145669)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 00:55:02 UTC

Updated at

2022-09-02 00:55:02 UTC

NP-MRD ID

NP0145669

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyhexadecanimidic acid

Description

N-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]methyl}-3-hydroxyhexadecanimidic 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. n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyhexadecanimidic acid is found in Xenorhabdus nematophila. Based on a literature review very few articles have been published on N-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]methyl}-3-hydroxyhexadecanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022202552D          

 78 78  0  0  0  0            999 V2000
    0.5195  -12.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339  -11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484  -12.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629  -11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774  -12.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918  -11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063  -12.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208  -11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2352  -12.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497  -11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6642  -12.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3786  -11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931  -12.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8076  -11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8076  -10.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5221  -12.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2365  -11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2365  -10.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9510  -12.1656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655  -11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3799  -12.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0944  -11.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3799  -12.9906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0944  -13.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8089  -12.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5234  -13.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2378  -12.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9523  -13.4031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6668  -12.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6668  -12.1656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3812  -13.4031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0944  -14.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8089  -14.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3799  -14.6406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3799  -15.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1564  -15.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6615  -15.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1973  -16.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2801  -17.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279  -17.9251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7392  -18.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5028  -19.0548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0869  -19.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8505  -19.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9619  -20.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3096  -20.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4209  -21.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7686  -22.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1983  -20.0651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5460  -20.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6573  -21.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7824  -20.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1301  -20.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3665  -20.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142  -20.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9506  -20.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2984  -21.1487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6711  -19.4405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9075  -19.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2552  -19.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7961  -18.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0325  -17.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3803  -18.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167  -18.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9644  -18.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2008  -18.3841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4484  -17.8056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3371  -16.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5735  -16.6758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9893  -16.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2257  -16.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1144  -15.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7667  -14.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6554  -14.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3076  -13.5255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8780  -15.6655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5303  -15.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4012  -14.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  4  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
 40 39  1  4  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  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 43  1  4  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 58 52  1  4  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 67 61  1  4  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 76 70  1  4  0  0  0
 76 77  2  0  0  0  0
 35 77  1  0  0  0  0
 77 78  1  0  0  0  0
M  END

     RDKit          3D

183183  0  0  0  0  0  0  0  0999 V2000
    3.6553    1.1292   -2.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625    0.1383   -2.9050 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -0.2697   -2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541   -1.6442   -2.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860    0.6550   -1.3496 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316    1.6854   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    1.3110    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528    0.6141    1.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -0.6939    1.6618 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7158   -1.7678    1.1994 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286   -2.6725    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -3.9819    1.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4480   -2.7850   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -1.6022   -0.7157 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080   -1.5911   -1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4480   -0.4037   -2.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6552   -2.8658   -1.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0985   -3.0035   -1.5106 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8658   -2.3022   -2.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242   -2.8112   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9111   -3.3020    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0142   -2.6974   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3263   -3.3255   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6383   -3.0795    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7523   -1.5885    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8602   -0.9925    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9675    0.4757    1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0674    1.0386    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3299    2.4964    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1508    3.3802    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6663    3.2393   -1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4616    4.1606   -1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314   -0.7686    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130   -1.9710    2.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152    0.0186    1.0882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410   -0.2456    1.0994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4292    1.1121    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    2.0023    2.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    2.6354    2.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870    3.8002    2.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339    3.2983    1.0185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8930    3.1913    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120    2.2117   -0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0853    4.0820   -0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6547    4.6119    1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1063    3.5775    2.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6177    4.2919    3.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7864    5.1783    3.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8683    4.3707    2.5800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9577    3.7063   -1.0876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7456    3.3030   -1.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0133    3.7904   -3.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6325    2.0824   -1.5005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8402    2.7138   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9528    1.8658   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6563    0.8238    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0003    0.1267    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9452    1.0738    1.4493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9477    1.1992   -0.7307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3932    0.3093   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7562    0.5541    1.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1949   -1.1551   -0.5961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4205   -1.4270   -2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6911   -0.7793   -3.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2397   -0.8890   -3.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568   -0.1145   -4.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2699    1.2484   -4.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2359   -1.7243    0.1969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3608   -2.2323    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4371   -2.3377    2.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913   -2.8333    0.3427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1404   -3.7914   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055   -5.0672   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1797   -5.4387   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8077   -5.1875    0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0130   -5.8487    1.8534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474   -1.9507    0.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -1.2040    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342   -1.1012   -1.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022   -2.0698   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492   -2.2240   -2.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471    0.5529   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986    2.3946   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834    2.2719   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620    0.8085    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    2.3246    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756    1.3239    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    0.5290    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536   -0.9664    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296   -4.2922    2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085   -3.4453   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818   -3.2902    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359   -0.2178   -3.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0552   -3.7091   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4946   -3.0339   -2.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3095   -4.1350   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4773   -2.4461   -3.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4575   -1.7311    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373   -3.3325    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908   -3.0633    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9092   -4.4272    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9240   -2.8713   -1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0823   -1.5876   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1653   -3.0046   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -4.4466   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9035   -3.5206    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6283   -3.5533    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7968   -1.0999    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0458   -1.5129    2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6250   -1.0951   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8007   -1.5582    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2315    0.5577    2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9848    0.9261    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7900    0.7980   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9752    0.4377    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1412    2.7671   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7309    2.6514    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3361    3.3023    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5505    4.4387    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3664    2.1872   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4279    3.5273   -2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7370    3.6095   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7752    5.1024   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0116    4.4246   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -2.7960    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -0.6741    2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    1.5709    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4999    0.9357    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081    2.8344    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.4714    2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419    1.8688    3.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    3.0146    3.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478    4.5353    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479    4.2077    2.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328    1.2423   -0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5446    5.0314   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5609    5.2364    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9815    5.3300    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2882    2.9051    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9009    2.9100    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8027    4.9783    3.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8280    3.5956    4.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5238    6.0249    2.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0947    5.6098    4.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0723    3.6301    3.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6735    4.9688    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9255    3.7846   -3.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9973    1.5949   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1794    3.4860   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4853    3.3011    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5103    1.3789   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7313    2.5465    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2496    1.2553    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0704   -0.0217    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7634   -0.7120    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3559   -0.2546   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5227    1.4248    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4502    1.8765    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3573    0.5859    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2649   -1.5372   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5589   -1.3868   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2685   -2.5582   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9931    0.3216   -3.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1354   -1.0944   -4.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9228   -1.9421   -3.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098   -0.4538   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691   -0.5391   -5.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688   -0.2424   -4.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4487    1.5288   -3.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0563    1.5442   -4.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6530   -2.0480    2.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588   -3.5008    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219   -4.0469   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812   -3.2173   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5219   -5.6736   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146   -5.7659   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8340   -5.0173   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3540   -6.5673   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8278   -5.7693    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0188   -4.1715    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278   -5.2715    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7894   -6.8232    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294   -0.8025   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  1  0
 18 17  1  0
 17 15  1  0
 15 16  1  0
 15 14  2  0
 14 13  1  0
 13 11  1  0
 11 12  1  0
 11 10  2  3
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  9 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 44 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 53 59  1  0
 59 60  2  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 62 68  1  0
 68 69  2  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 71 77  1  0
 77 78  2  3
 78 79  1  0
 78 36  1  0
 32122  1  0
 32123  1  0
 32124  1  0
 31120  1  0
 31121  1  0
 30118  1  0
 30119  1  0
 29116  1  0
 29117  1  0
 28114  1  0
 28115  1  0
 27112  1  0
 27113  1  0
 26110  1  0
 26111  1  0
 25108  1  0
 25109  1  0
 24106  1  0
 24107  1  0
 23104  1  0
 23105  1  0
 22102  1  0
 22103  1  0
 21100  1  0
 21101  1  0
 20 98  1  0
 20 99  1  0
 18 96  1  6
 19 97  1  0
 17 94  1  0
 17 95  1  0
 16 93  1  0
 13 91  1  0
 13 92  1  0
 12 90  1  0
  9 89  1  1
  8 87  1  0
  8 88  1  0
  7 85  1  0
  7 86  1  0
  6 83  1  0
  6 84  1  0
  5 82  1  0
  4 80  1  0
  4 81  1  0
  2  1  1  0
 34125  1  0
 36126  1  1
 37127  1  0
 37128  1  0
 38129  1  0
 38130  1  0
 39131  1  0
 39132  1  0
 40133  1  0
 40134  1  0
 43135  1  0
 44136  1  6
 45137  1  0
 45138  1  0
 46139  1  0
 46140  1  0
 47141  1  0
 47142  1  0
 48143  1  0
 48144  1  0
 49145  1  0
 49146  1  0
 52147  1  0
 53148  1  6
 54149  1  0
 54150  1  0
 55151  1  0
 55152  1  0
 56153  1  0
 56154  1  0
 57155  1  0
 57156  1  0
 58157  1  0
 58158  1  0
 61159  1  0
 62160  1  1
 63161  1  0
 63162  1  0
 64163  1  0
 64164  1  0
 65165  1  0
 65166  1  0
 66167  1  0
 66168  1  0
 67169  1  0
 67170  1  0
 70171  1  0
 71172  1  1
 72173  1  0
 72174  1  0
 73175  1  0
 73176  1  0
 74177  1  0
 74178  1  0
 75179  1  0
 75180  1  0
 76181  1  0
 76182  1  0
 79183  1  0
M  END


  Mrv1652309022202552D          

 78 78  0  0  0  0            999 V2000
    0.5195  -12.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339  -11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484  -12.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629  -11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774  -12.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918  -11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063  -12.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208  -11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2352  -12.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497  -11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6642  -12.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3786  -11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931  -12.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8076  -11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8076  -10.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5221  -12.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2365  -11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2365  -10.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9510  -12.1656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655  -11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3799  -12.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0944  -11.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3799  -12.9906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0944  -13.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8089  -12.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5234  -13.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2378  -12.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9523  -13.4031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6668  -12.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6668  -12.1656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3812  -13.4031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0944  -14.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8089  -14.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3799  -14.6406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3799  -15.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1564  -15.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6615  -15.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1973  -16.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2801  -17.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279  -17.9251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7392  -18.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5028  -19.0548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0869  -19.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8505  -19.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9619  -20.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3096  -20.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4209  -21.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7686  -22.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1983  -20.0651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5460  -20.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6573  -21.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7824  -20.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1301  -20.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3665  -20.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142  -20.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9506  -20.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2984  -21.1487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6711  -19.4405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9075  -19.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2552  -19.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7961  -18.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0325  -17.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3803  -18.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167  -18.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9644  -18.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2008  -18.3841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4484  -17.8056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3371  -16.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5735  -16.6758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9893  -16.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2257  -16.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1144  -15.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7667  -14.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6554  -14.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3076  -13.5255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8780  -15.6655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5303  -15.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4012  -14.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  4  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
 40 39  1  4  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  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 43  1  4  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 58 52  1  4  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 67 61  1  4  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 76 70  1  4  0  0  0
 76 77  2  0  0  0  0
 35 77  1  0  0  0  0
 77 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0145669

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(O)CC(O)=NCC(O)=NC(CCCNC(N)=N)C(O)=NC1CCCCN=C(O)C(CCCCN)N=C(O)C(CCCCN)N=C(O)C(CCCCN)N=C(O)C(CCCCN)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H105N15O9/c1-2-3-4-5-6-7-8-9-10-11-12-24-39(70)37-46(71)63-38-47(72)64-41(30-23-36-62-54(59)60)49(74)66-45-29-17-22-35-61-48(73)40(25-13-18-31-55)65-50(75)42(26-14-19-32-56)67-51(76)43(27-15-20-33-57)68-52(77)44(69-53(45)78)28-16-21-34-58/h39-45,70H,2-38,55-58H2,1H3,(H,61,73)(H,63,71)(H,64,72)(H,65,75)(H,66,74)(H,67,76)(H,68,77)(H,69,78)(H4,59,60,62)

> <INCHI_KEY>
OGEUBMFDYZFRJF-UHFFFAOYSA-N

> <FORMULA>
C54H105N15O9

> <MOLECULAR_WEIGHT>
1108.53

> <EXACT_MASS>
1107.821970021

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
183

> <JCHEM_AVERAGE_POLARIZABILITY>
130.22762916128298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]methyl}-3-hydroxyhexadecanimidic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
3.7649898124453958

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
3.493435647293059

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.048014578982432

> <JCHEM_PKA_STRONGEST_BASIC>
11.966052909047738

> <JCHEM_POLAR_SURFACE_AREA>
446.93000000000006

> <JCHEM_REFRACTIVITY>
316.1475

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]methyl}-3-hydroxyhexadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       0.970 -22.709   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.303 -21.939   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.637 -22.709   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.971 -21.939   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.304 -22.709   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.638 -21.939   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.972 -22.709   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.305 -21.939   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.639 -22.709   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.973 -21.939   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.306 -22.709   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.640 -21.939   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.974 -22.709   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.307 -21.939   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.307 -20.399   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      19.641 -22.709   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.975 -21.939   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      20.975 -20.399   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      22.309 -22.709   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      23.642 -21.939   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.976 -22.709   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      26.310 -21.939   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      24.976 -24.249   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      26.310 -25.019   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.643 -24.249   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.977 -25.019   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.311 -24.249   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      31.644 -25.019   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      32.978 -24.249   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      32.978 -22.709   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      34.312 -25.019   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      26.310 -26.559   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      27.643 -27.329   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      24.976 -27.329   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      24.976 -28.869   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.425 -28.348   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.368 -29.566   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.502 -30.839   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.656 -32.517   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      25.439 -33.460   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      25.647 -34.986   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      27.072 -35.569   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      24.429 -35.929   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      25.854 -36.512   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      26.062 -38.038   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.845 -38.981   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.052 -40.507   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      23.835 -41.450   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      24.637 -37.455   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      23.419 -38.398   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      23.627 -39.924   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      21.994 -37.815   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.776 -38.758   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      19.351 -38.175   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.133 -39.118   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.708 -38.535   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      15.490 -39.478   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      21.786 -36.289   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      20.361 -35.706   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      19.143 -36.649   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      20.153 -34.180   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      18.727 -33.597   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      17.510 -34.540   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      16.084 -33.957   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      14.867 -34.900   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0      13.441 -34.317   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0      21.370 -33.237   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      21.163 -31.711   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      19.737 -31.128   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      22.380 -30.768   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      20.955 -30.185   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      20.747 -28.659   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      21.964 -27.716   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      21.757 -26.190   0.000  0.00  0.00           C+0
HETATM   75  N   UNK     0      22.974 -25.248   0.000  0.00  0.00           N+0
HETATM   76  N   UNK     0      22.172 -29.242   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0      23.390 -28.299   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      23.149 -26.778   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   24   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   77                                                  
CONECT   36   35   37                                                       
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   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   43   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   58                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   52   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   67                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65                                                            
CONECT   67   61   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   76                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74                                                            
CONECT   76   70   77                                                       
CONECT   77   76   35   78                                                  
CONECT   78   77                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  156    0
END

View in JSmol

Synonyms

Value	Source
N-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]methyl}-3-hydroxyhexadecanimidate	Generator

Chemical Formula

C₅₄H₁₀₅N₁₅O₉

Average Mass

1108.5300 Da

Monoisotopic Mass

1107.82197 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(O)CC(O)=NCC(O)=NC(CCCNC(N)=N)C(O)=NC1CCCCN=C(O)C(CCCCN)N=C(O)C(CCCCN)N=C(O)C(CCCCN)N=C(O)C(CCCCN)N=C1O

InChI Identifier

InChI=1S/C54H105N15O9/c1-2-3-4-5-6-7-8-9-10-11-12-24-39(70)37-46(71)63-38-47(72)64-41(30-23-36-62-54(59)60)49(74)66-45-29-17-22-35-61-48(73)40(25-13-18-31-55)65-50(75)42(26-14-19-32-56)67-51(76)43(27-15-20-33-57)68-52(77)44(69-53(45)78)28-16-21-34-58/h39-45,70H,2-38,55-58H2,1H3,(H,61,73)(H,63,71)(H,64,72)(H,65,75)(H,66,74)(H,67,76)(H,68,77)(H,69,78)(H4,59,60,62)

InChI Key

OGEUBMFDYZFRJF-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

Species Name	Source	Reference
Xenorhabdus nematophila	LOTUS Database	35616633

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
Cyclic alpha peptide
Arginine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Carboxamide group
Guanidine
Lactam
Organoheterocyclic compound
Carboximidamide
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Imine
Primary aliphatic amine
Alcohol
Organic oxide
Carbonyl group
Organonitrogen compound
Amine
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Primary amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	1.38	ALOGPS
logS	-4.7	ALOGPS

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

76029960

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyhexadecanimidic acid (NP0145669)

MOL for NP0145669 (n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyhexadecanimidic acid)

3D MOL for NP0145669 (n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyhexadecanimidic acid)

3D SDF for NP0145669 (n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyhexadecanimidic acid)

3D-SDF for NP0145669 (n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyhexadecanimidic acid)

PDB for NP0145669 (n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyhexadecanimidic acid)

3D PDB for NP0145669 (n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyhexadecanimidic acid)

SMILES for NP0145669 (n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyhexadecanimidic acid)

INCHI for NP0145669 (n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyhexadecanimidic acid)

Structure for NP0145669 (n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyhexadecanimidic acid)

3D Structure for NP0145669 (n-{[(4-carbamimidamido-1-{[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentahydroxy-1,4,7,10,13-pentaazacyclononadeca-1,4,7,10,13-pentaen-15-yl]-c-hydroxycarbonimidoyl}butyl)-c-hydroxycarbonimidoyl]methyl}-3-hydroxyhexadecanimidic acid)