NP-MRD: Showing NP-Card for 3-{[2,5-dibenzyl-15-(4-carbamimidoylbutyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-10-oxa-2,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-c-hydroxycarbonimidoyl}-3-[(1-hydroxyoctylidene)amino]propanoic acid (NP0231980)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 13:03:22 UTC

Updated at

2022-09-06 13:03:22 UTC

NP-MRD ID

NP0231980

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[2,5-dibenzyl-15-(4-carbamimidoylbutyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-10-oxa-2,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-c-hydroxycarbonimidoyl}-3-[(1-hydroxyoctylidene)amino]propanoic acid

Description

3-{[2,5-Dibenzyl-15-(4-carbamimidoylbutyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-2,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-[(1-hydroxyoctylidene)amino]propanoic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. 3-{[2,5-dibenzyl-15-(4-carbamimidoylbutyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-10-oxa-2,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-c-hydroxycarbonimidoyl}-3-[(1-hydroxyoctylidene)amino]propanoic acid is found in Nostoc edaphicum. Based on a literature review very few articles have been published on 3-{[2,5-dibenzyl-15-(4-carbamimidoylbutyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-2,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-[(1-hydroxyoctylidene)amino]propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062215032D          

 73 76  0  0  0  0            999 V2000
   -6.0832    2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3687    3.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542    2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397    3.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108    3.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963    2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    3.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    2.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    4.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    4.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    4.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    4.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    5.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    4.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    5.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    5.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    5.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    6.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058    6.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    6.9740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    7.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471    7.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    6.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047    5.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    5.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    4.8890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622    4.5069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531    8.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    8.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    9.0601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    9.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   10.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   11.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348   11.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   12.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6401   10.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037   10.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   11.7053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   12.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   13.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106   13.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   14.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   14.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378   13.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   12.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   11.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969   11.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   10.5756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252    9.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   10.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   10.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   10.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877   10.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   10.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7626    9.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104    9.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    9.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    9.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    8.9406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    8.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    7.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649    6.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    8.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377    7.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741    7.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490    6.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    6.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258    5.4806    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  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
  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  1  0  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  2  0  0  0  0
 28 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  4  0  0  0
 34 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
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  2  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 42 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 56 61  1  0  0  0  0
 54 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  2  0  0  0  0
 64 65  1  4  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 65 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 19 72  1  0  0  0  0
 72 73  1  0  0  0  0
M  END

     RDKit          3D

148151  0  0  0  0  0  0  0  0999 V2000
    0.0557    8.3619   -1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    9.0567   -0.9324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    8.8996   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304    9.9691    0.8935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    7.7133    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021    6.4922   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    6.0551   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    4.9105   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553    3.6057   -0.7473 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8135    2.6593   -1.4431 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339    1.4926   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399    0.3893   -1.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    1.2531    0.2922 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0984    1.5949    0.3827 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    1.4035   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.8263   -1.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3646    1.8481   -0.1799 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7645    3.0079   -1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0630    3.5146   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    3.0280    0.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6602    4.5617   -1.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    0.8179   -0.1801 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433   -0.4124   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944   -1.1374    0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376   -1.2236   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6853   -0.3119   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9989   -0.9637   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5895   -1.6320    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9361   -2.7763    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6611   -3.9448    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0169   -4.3925   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -0.1625    0.7963 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5462   -0.3584    1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752   -1.0435   -0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903   -2.1054   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -2.6762   -1.7104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1797   -2.6848    0.3044 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1563   -4.1529    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -4.1594    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050   -4.8120    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -2.2915   -0.0911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028   -2.3534   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383   -1.7069   -2.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864   -3.2087   -0.3879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2151   -3.8358   -1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540   -4.7329   -1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1429   -6.0678   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2277   -6.8824   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5247   -6.4602   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7439   -5.1484   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6618   -4.3128   -1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190   -2.6096    0.5902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -3.0291    1.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029   -1.7093    0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6408   -2.2146    0.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6362   -0.3980   -0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6495   -0.1581   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9716    0.1541   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1767    0.3639    0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4456    0.6585    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4974    0.7437    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3257    0.5398   -0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0456    0.2428   -1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491    0.8044    0.3967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9962    1.3329   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765    1.0126   -1.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970    2.3565   -0.0638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1375    1.7049    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8468    0.6326    1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312    0.8621    1.7348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9243   -0.0083    2.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664    3.0391   -1.0848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    3.5844   -1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    4.2642   -2.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   10.3844    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674   10.3600    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604    7.9218   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    7.4547    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    5.6931   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205    6.7876   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051    5.7744    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571    6.9482    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    4.7276   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193    5.2104   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450    3.2576    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334    0.5424   -2.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    1.9508    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296   -0.1416   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    2.3411    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    2.6338   -2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    3.7671   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6487    4.5392   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866   -1.8623    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5960   -1.6465    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989   -1.9702   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7405    0.4918    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5047    0.2617   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8547   -1.7746   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7568   -0.2490   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7991   -0.8792    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6485   -1.9452    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7888   -3.2274    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1321   -2.6105    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0376   -3.6687   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1946   -4.7687    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9714   -5.4779   -0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7795   -4.1893    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2804   -3.8086   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -0.2125    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057   -1.3890    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049   -0.0378    2.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383    0.2880    1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257   -2.2729    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241   -4.6924   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368   -3.4170    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436   -4.0191    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -5.1442    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775   -5.5455    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   -4.0443    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -5.3202    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -2.2562   -2.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -4.1022    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -4.4298   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5710   -3.0994   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -6.3844   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0366   -7.9175   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3480   -7.1619   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7716   -4.7716   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9233   -3.2900   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703   -4.0532    1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3417   -2.3567    2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9991   -3.0514    2.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072    0.7261   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6359   -0.9911   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3760    0.3157    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6210    0.8279    2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4967    0.9793    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1880    0.6174   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9523    0.0881   -2.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7534    1.6386    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931    3.0391    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    2.4589    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561    1.2001    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626   -0.3498    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    0.6904    2.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4660    1.8810    2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031    0.1891    3.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    4.8626   -2.9540 H   0  0  0  0  0  0  0  0  0  0  0  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 23  1  0
 23 24  1  0
 23 22  2  0
 22 17  1  0
 17 18  1  0
 18 19  1  0
 19 21  1  0
 19 20  2  0
 17 15  1  0
 15 16  1  0
 15 14  2  0
 14 13  1  0
 13 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 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  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 44 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 56 64  1  0
 64 70  1  0
 70 71  1  0
 70 69  1  0
 69 68  1  0
 68 67  1  0
 67 72  1  0
 72 73  2  0
 73 74  1  0
 73  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 10  1  0
 10 11  2  0
 11 12  1  0
 67 65  1  0
 65 66  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 11 13  1  0
 51 46  1  0
 63 58  1  0
 65 64  1  0
 31106  1  0
 31107  1  0
 31108  1  0
 30104  1  0
 30105  1  0
 29102  1  0
 29103  1  0
 28100  1  0
 28101  1  0
 27 98  1  0
 27 99  1  0
 26 96  1  0
 26 97  1  0
 25 94  1  0
 25 95  1  0
 24 93  1  0
 17 89  1  1
 18 90  1  0
 18 91  1  0
 21 92  1  0
 16 88  1  0
 13 87  1  1
 32109  1  1
 33110  1  0
 33111  1  0
 33112  1  0
 37113  1  1
 43121  1  0
 44122  1  1
 45123  1  0
 45124  1  0
 47125  1  0
 48126  1  0
 49127  1  0
 50128  1  0
 51129  1  0
 53130  1  0
 53131  1  0
 53132  1  0
 57133  1  0
 57134  1  0
 59135  1  0
 60136  1  0
 61137  1  0
 62138  1  0
 63139  1  0
 64140  1  1
 70146  1  1
 71147  1  0
 69144  1  0
 69145  1  0
 68142  1  0
 68143  1  0
 67141  1  1
 74148  1  0
  9 85  1  1
  8 83  1  0
  8 84  1  0
  7 81  1  0
  7 82  1  0
  6 79  1  0
  6 80  1  0
  5 77  1  0
  5 78  1  0
  4 75  1  0
  4 76  1  0
  2  1  1  0
 12 86  1  0
 38114  1  0
 39115  1  0
 39116  1  0
 39117  1  0
 40118  1  0
 40119  1  0
 40120  1  0
M  END


  Mrv1652309062215032D          

 73 76  0  0  0  0            999 V2000
   -6.0832    2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3687    3.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542    2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397    3.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108    3.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963    2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    3.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    2.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    4.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    4.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    4.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    4.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    5.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    4.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    5.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    5.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    5.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    6.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058    6.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    6.9740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    7.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471    7.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    6.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047    5.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    5.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    4.8890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622    4.5069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531    8.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    8.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    9.0601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    9.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   10.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   11.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348   11.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   12.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6401   10.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037   10.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   11.7053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   12.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   13.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106   13.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   14.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   14.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378   13.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   12.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   11.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969   11.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   10.5756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252    9.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   10.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   10.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   10.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877   10.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   10.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7626    9.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104    9.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    9.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    9.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    8.9406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    8.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    7.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649    6.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    8.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377    7.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741    7.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490    6.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    6.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258    5.4806    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  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
  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  1  0  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  2  0  0  0  0
 28 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  4  0  0  0
 34 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
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  2  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 42 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 56 61  1  0  0  0  0
 54 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  2  0  0  0  0
 64 65  1  4  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 65 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 19 72  1  0  0  0  0
 72 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231980

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(O)=NC(CC(O)=O)C(O)=NC1C(C)OC(=O)C(N=C(O)C(CC2=CC=CC=C2)N(C)C(=O)N(CC2=CC=CC=C2)C2C(O)CCC(N=C(O)C(CCCCC(N)=N)N=C1O)C2=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C52H75N9O12/c1-6-7-8-9-16-25-41(63)55-37(29-42(64)65)48(68)59-44-32(4)73-51(71)43(31(2)3)58-49(69)38(28-33-19-12-10-13-20-33)60(5)52(72)61(30-34-21-14-11-15-22-34)45-39(62)27-26-35(46(45)66)56-47(67)36(57-50(44)70)23-17-18-24-40(53)54/h10-15,19-22,31-32,35-39,43-45,62H,6-9,16-18,23-30H2,1-5H3,(H3,53,54)(H,55,63)(H,56,67)(H,57,70)(H,58,69)(H,59,68)(H,64,65)

> <INCHI_KEY>
IDGYGOJXBBYARA-UHFFFAOYSA-N

> <FORMULA>
C52H75N9O12

> <MOLECULAR_WEIGHT>
1018.223

> <EXACT_MASS>
1017.553518891

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
108.24085649149538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[2,5-dibenzyl-15-(4-carbamimidoylbutyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-2,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-[(1-hydroxyoctylidene)amino]propanoic acid

> <JCHEM_LOGP>
4.861849265557602

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.391778134312557

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8755560297963014

> <JCHEM_PKA_STRONGEST_BASIC>
12.880738100298695

> <JCHEM_POLAR_SURFACE_AREA>
337.27

> <JCHEM_REFRACTIVITY>
279.31279999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[2,5-dibenzyl-15-(4-carbamimidoylbutyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-10-oxa-2,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-[(1-hydroxyoctylidene)amino]propanoic 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     -11.355   5.391   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.022   6.161   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.688   5.391   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.354   6.161   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.021   5.391   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.687   6.161   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.353   5.391   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.019   6.161   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.686   5.391   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -2.019   7.701   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.686   8.471   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.648   7.701   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.982   8.471   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.982  10.011   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.315   7.701   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.686  10.011   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.019  10.781   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       0.648  10.781   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.648  12.321   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.801  11.801   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.251  11.280   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -1.744  13.018   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.878  14.291   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.369  14.677   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.448  13.578   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.036  12.094   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.115  10.995   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.704   9.511   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -2.213   9.126   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      -4.783   8.413   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -1.032  15.969   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.445  16.583   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       0.185  16.912   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -0.023  18.438   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.448  19.021   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.656  20.547   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.438  21.490   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.646  23.016   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.987  20.907   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.195  19.381   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.620  18.798   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0       2.205  21.850   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       1.997  23.376   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.214  24.319   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.007  25.845   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.224  26.788   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.649  26.205   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.857  24.679   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.640  23.736   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.630  21.267   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.848  22.210   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0       3.838  19.741   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       3.407  18.263   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.263  19.158   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.481  20.101   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.906  19.518   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.124  20.461   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.549  19.878   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.757  18.352   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.539  17.409   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.114  17.992   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.471  17.632   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       6.896  17.049   0.000  0.00  0.00           O+0
HETATM   64  N   UNK     0       4.253  16.689   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0       4.461  15.163   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.887  14.580   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       6.094  13.054   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       7.104  15.523   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       3.244  14.220   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       1.818  14.803   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       3.451  12.694   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       2.234  11.752   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       2.475  10.230   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                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   72                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   23   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   42                                                  
CONECT   40   39   34   41                                                  
CONECT   41   40                                                            
CONECT   42   39   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   42   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   62                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   56                                                       
CONECT   62   54   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66   69                                                  
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   65   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72                                                       
CONECT   72   71   19   73                                                  
CONECT   73   72                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  152    0
END

View in JSmol

Synonyms

Value	Source
3-{[2,5-dibenzyl-15-(4-carbamimidoylbutyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-2,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-[(1-hydroxyoctylidene)amino]propanoate	Generator

Chemical Formula

C₅₂H₇₅N₉O₁₂

Average Mass

1018.2230 Da

Monoisotopic Mass

1017.55352 Da

IUPAC Name

3-{[2,5-dibenzyl-15-(4-carbamimidoylbutyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-2,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-[(1-hydroxyoctylidene)amino]propanoic acid

Traditional Name

3-{[2,5-dibenzyl-15-(4-carbamimidoylbutyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-10-oxa-2,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-[(1-hydroxyoctylidene)amino]propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC(O)=NC(CC(O)=O)C(O)=NC1C(C)OC(=O)C(N=C(O)C(CC2=CC=CC=C2)N(C)C(=O)N(CC2=CC=CC=C2)C2C(O)CCC(N=C(O)C(CCCCC(N)=N)N=C1O)C2=O)C(C)C

InChI Identifier

InChI=1S/C52H75N9O12/c1-6-7-8-9-16-25-41(63)55-37(29-42(64)65)48(68)59-44-32(4)73-51(71)43(31(2)3)58-49(69)38(28-33-19-12-10-13-20-33)60(5)52(72)61(30-34-21-14-11-15-22-34)45-39(62)27-26-35(46(45)66)56-47(67)36(57-50(44)70)23-17-18-24-40(53)54/h10-15,19-22,31-32,35-39,43-45,62H,6-9,16-18,23-30H2,1-5H3,(H3,53,54)(H,55,63)(H,56,67)(H,57,70)(H,58,69)(H,59,68)(H,64,65)

InChI Key

IDGYGOJXBBYARA-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
Nostoc edaphicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Cyclic carboximidic acid
Cyclic alcohol
Urea
Secondary alcohol
Carbonic acid derivative
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Carboxylic acid amidine
Amidine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	4.86	ChemAxon
pKa (Strongest Acidic)	2.88	ChemAxon
pKa (Strongest Basic)	12.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	337.27 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	279.31 m³·mol⁻¹	ChemAxon
Polarizability	108.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444467

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590676

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[2,5-dibenzyl-15-(4-carbamimidoylbutyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-10-oxa-2,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-c-hydroxycarbonimidoyl}-3-[(1-hydroxyoctylidene)amino]propanoic acid (NP0231980)

MOL for NP0231980 (3-{[2,5-dibenzyl-15-(4-carbamimidoylbutyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-10-oxa-2,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-c-hydroxycarbonimidoyl}-3-[(1-hydroxyoctylidene)amino]propanoic acid)

3D MOL for NP0231980 (3-{[2,5-dibenzyl-15-(4-carbamimidoylbutyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-10-oxa-2,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-c-hydroxycarbonimidoyl}-3-[(1-hydroxyoctylidene)amino]propanoic acid)

3D SDF for NP0231980 (3-{[2,5-dibenzyl-15-(4-carbamimidoylbutyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-10-oxa-2,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-c-hydroxycarbonimidoyl}-3-[(1-hydroxyoctylidene)amino]propanoic acid)

3D-SDF for NP0231980 (3-{[2,5-dibenzyl-15-(4-carbamimidoylbutyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-10-oxa-2,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-c-hydroxycarbonimidoyl}-3-[(1-hydroxyoctylidene)amino]propanoic acid)

PDB for NP0231980 (3-{[2,5-dibenzyl-15-(4-carbamimidoylbutyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-10-oxa-2,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-c-hydroxycarbonimidoyl}-3-[(1-hydroxyoctylidene)amino]propanoic acid)

3D PDB for NP0231980 (3-{[2,5-dibenzyl-15-(4-carbamimidoylbutyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-10-oxa-2,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-c-hydroxycarbonimidoyl}-3-[(1-hydroxyoctylidene)amino]propanoic acid)

SMILES for NP0231980 (3-{[2,5-dibenzyl-15-(4-carbamimidoylbutyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-10-oxa-2,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-c-hydroxycarbonimidoyl}-3-[(1-hydroxyoctylidene)amino]propanoic acid)

INCHI for NP0231980 (3-{[2,5-dibenzyl-15-(4-carbamimidoylbutyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-10-oxa-2,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-c-hydroxycarbonimidoyl}-3-[(1-hydroxyoctylidene)amino]propanoic acid)

Structure for NP0231980 (3-{[2,5-dibenzyl-15-(4-carbamimidoylbutyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-10-oxa-2,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-c-hydroxycarbonimidoyl}-3-[(1-hydroxyoctylidene)amino]propanoic acid)

3D Structure for NP0231980 (3-{[2,5-dibenzyl-15-(4-carbamimidoylbutyl)-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-10-oxa-2,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-c-hydroxycarbonimidoyl}-3-[(1-hydroxyoctylidene)amino]propanoic acid)