NP-MRD: Showing NP-Card for (2r,6s,7r)-6-amino-2-{[(2s)-3-amino-2-[(2s)-3-amino-n-[(3r)-3-amino-3-hydroxypropanoyl]-2-phenylpropanamido]-1-hydroxypropylidene]amino}-8-{[2-({3-[(4-carbamimidamidobutyl)amino]propyl}amino)acetyl]-c-hydroxycarbonimidoyl}-7-hydroxyoctanoic acid (NP0153301)

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Record Information

Version

2.0

Created at

2022-09-02 09:55:53 UTC

Updated at

2022-09-02 09:55:53 UTC

NP-MRD ID

NP0153301

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,6s,7r)-6-amino-2-{[(2s)-3-amino-2-[(2s)-3-amino-n-[(3r)-3-amino-3-hydroxypropanoyl]-2-phenylpropanamido]-1-hydroxypropylidene]amino}-8-{[2-({3-[(4-carbamimidamidobutyl)amino]propyl}amino)acetyl]-c-hydroxycarbonimidoyl}-7-hydroxyoctanoic acid

Description

Edeine F belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. (2r,6s,7r)-6-amino-2-{[(2s)-3-amino-2-[(2s)-3-amino-n-[(3r)-3-amino-3-hydroxypropanoyl]-2-phenylpropanamido]-1-hydroxypropylidene]amino}-8-{[2-({3-[(4-carbamimidamidobutyl)amino]propyl}amino)acetyl]-c-hydroxycarbonimidoyl}-7-hydroxyoctanoic acid is found in Brevibacillus brevis. (2r,6s,7r)-6-amino-2-{[(2s)-3-amino-2-[(2s)-3-amino-n-[(3r)-3-amino-3-hydroxypropanoyl]-2-phenylpropanamido]-1-hydroxypropylidene]amino}-8-{[2-({3-[(4-carbamimidamidobutyl)amino]propyl}amino)acetyl]-c-hydroxycarbonimidoyl}-7-hydroxyoctanoic acid was first documented in 1983 (PMID: 6615592). Based on a literature review very few articles have been published on Edeine F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022211552D          

 55 55  0  0  1  0            999 V2000
   -9.2881   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  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
 15 16  2  0  0  0  0
 17 15  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 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  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  4  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  2  0  0  0  0
 44 42  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 28 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
M  END

     RDKit          3D

115115  0  0  0  0  0  0  0  0999 V2000
   11.4209    2.6252   -2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1878    2.0889   -2.2329 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3010    0.8082   -2.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3222    0.1173   -3.1015 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3360    0.0992   -1.7107 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7846    0.1870   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8373   -0.3308    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5602    0.4377    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5739   -0.0548    1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3877    0.7333    1.6182 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6212    0.5403    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3413    1.3698    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5564    0.8713    1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137   -0.5130    1.4328 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6560   -1.2397    2.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676   -0.8865    2.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -1.5369    3.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031    0.1088    1.9918 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996    0.0606    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647   -1.0839    0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.2619    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573    0.8009    0.0904 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5661    0.4785    1.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    1.9069   -0.4548 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4254    2.2481   -1.7904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    1.8470   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    0.9340   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -0.5187   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190   -1.3327   -1.4687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2809   -1.1498   -0.7624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644   -1.8543    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574   -2.7470    0.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6780   -1.8253    1.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2431   -3.1769    1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3685   -3.1802    2.3004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5873   -0.8366    0.6103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145   -0.9955   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0202    0.0073   -0.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3968   -2.1710   -1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1543   -1.8730   -2.7397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1496   -3.1338   -3.5036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4004   -0.9807   -3.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7034    0.3614    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9551    0.4618    2.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5653    1.4926    1.1046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1772    2.6340    2.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9992    3.8070    1.8526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0085    1.1716    1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9371    1.9106    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3062    1.6705    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7348    0.6557    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7840   -0.0843    2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4339    0.1536    2.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476   -0.8822   -2.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932   -1.0233   -3.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645   -0.3145   -3.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0015   -0.8237   -2.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9146    0.5057   -3.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8499   -0.5913   -2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9542    1.2767   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7851   -0.2740   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989   -0.1743    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6231   -1.4133    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0629    0.2900   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7649    1.5095    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3448   -1.1361    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0096    0.0863    2.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6585    1.7337    1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3749   -0.5379    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1340    0.8198   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7359    1.0828   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5254    2.4374    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6630    1.4930    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349    1.0019    2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011   -0.7317    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755   -2.3204    2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2975   -1.1801    3.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146   -1.8088    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    2.0462    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    1.5736   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -0.0835   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498   -0.3422    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    2.8346    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    1.3798   -2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178    2.7184   -2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069    2.8747   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700    1.5908    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    1.2928   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391    1.0136   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -0.9462    0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -0.7735   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781   -2.3840   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -3.6969    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2818   -1.4370    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4293   -3.8042    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4266   -3.7297    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1835   -2.7111    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5649   -4.1590    2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4105   -2.5419   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56115  1  0
M  END


  Mrv1652309022211552D          

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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 15 16  2  0  0  0  0
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 25 26  1  0  0  0  0
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 35 42  1  0  0  0  0
 42 43  2  0  0  0  0
 44 42  1  6  0  0  0
 44 45  1  0  0  0  0
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 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
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 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 28 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0153301

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC[C@H](N(C(=O)C[C@H](N)O)C(=O)[C@H](CN)C1=CC=CC=C1)C(O)=N[C@H](CCC[C@H](N)[C@H](O)CC(O)=NC(=O)CNCCCNCCCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H60N12O9/c35-18-22(21-8-2-1-3-9-21)32(53)46(30(51)17-27(38)48)25(19-36)31(52)44-24(33(54)55)11-6-10-23(37)26(47)16-28(49)45-29(50)20-42-14-7-13-41-12-4-5-15-43-34(39)40/h1-3,8-9,22-27,41-42,47-48H,4-7,10-20,35-38H2,(H,44,52)(H,54,55)(H4,39,40,43)(H,45,49,50)/t22-,23+,24-,25+,26-,27-/m1/s1

> <INCHI_KEY>
WMAKHNPKGVNAJY-DDURVGIBSA-N

> <FORMULA>
C34H60N12O9

> <MOLECULAR_WEIGHT>
780.929

> <EXACT_MASS>
780.46062156

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
82.69983295472372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,6S,7R)-6-amino-2-{[(2S)-3-amino-2-[(2S)-3-amino-N-[(3R)-3-amino-3-hydroxypropanoyl]-2-phenylpropanamido]-1-hydroxypropylidene]amino}-8-{[2-({3-[(4-carbamimidamidobutyl)amino]propyl}amino)acetyl]-C-hydroxycarbonimidoyl}-7-hydroxyoctanoic acid

> <ALOGPS_LOGP>
-2.23

> <JCHEM_LOGP>
-11.13721260259418

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
6

> <JCHEM_PKA>
4.128379867045441

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.162725243681597

> <JCHEM_PKA_STRONGEST_BASIC>
12.249255668943185

> <JCHEM_POLAR_SURFACE_AREA>
387.43

> <JCHEM_REFRACTIVITY>
211.68210000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6S,7R)-6-amino-2-{[(2S)-3-amino-2-[(2S)-3-amino-N-[(3R)-3-amino-3-hydroxypropanoyl]-2-phenylpropanamido]-1-hydroxypropylidene]amino}-8-{[2-({3-[(4-carbamimidamidobutyl)amino]propyl}amino)acetyl]-C-hydroxycarbonimidoyl}-7-hydroxyoctanoic 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  N   UNK     0     -17.338 -16.170   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0     -16.004 -16.940   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0     -16.004 -18.480   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0     -14.670 -16.170   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -8.002 -16.940   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.667 -16.940   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000 -18.480   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       1.334 -16.170   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       6.668 -14.630   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       5.335  -7.700   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       0.000  -9.240   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   53                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   42                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   35   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
CONECT   53   28   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  110    0
END

View in JSmol

Synonyms

Value	Source
1-(D-3-Phenyl-beta-alanine)edeine b1	MeSH

Chemical Formula

C₃₄H₆₀N₁₂O₉

Average Mass

780.9290 Da

Monoisotopic Mass

780.46062 Da

IUPAC Name

(2R,6S,7R)-6-amino-2-{[(2S)-3-amino-2-[(2S)-3-amino-N-[(3R)-3-amino-3-hydroxypropanoyl]-2-phenylpropanamido]-1-hydroxypropylidene]amino}-8-{[2-({3-[(4-carbamimidamidobutyl)amino]propyl}amino)acetyl]-C-hydroxycarbonimidoyl}-7-hydroxyoctanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

NC[C@H](N(C(=O)C[C@H](N)O)C(=O)[C@H](CN)C1=CC=CC=C1)C(O)=N[C@H](CCC[C@H](N)[C@H](O)CC(O)=NC(=O)CNCCCNCCCCNC(N)=N)C(O)=O

InChI Identifier

InChI=1S/C34H60N12O9/c35-18-22(21-8-2-1-3-9-21)32(53)46(30(51)17-27(38)48)25(19-36)31(52)44-24(33(54)55)11-6-10-23(37)26(47)16-28(49)45-29(50)20-42-14-7-13-41-12-4-5-15-43-34(39)40/h1-3,8-9,22-27,41-42,47-48H,4-7,10-20,35-38H2,(H,44,52)(H,54,55)(H4,39,40,43)(H,45,49,50)/t22-,23+,24-,25+,26-,27-/m1/s1

InChI Key

WMAKHNPKGVNAJY-DDURVGIBSA-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
Brevibacillus brevis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Alpha-dipeptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Gamma amino acid or derivatives
Alpha-amino acid amide
Beta amino acid or derivatives
Phenylacetamide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Medium-chain hydroxy acid
Medium-chain fatty acid
Aralkylamine
Hydroxy fatty acid
Amino fatty acid
Fatty acyl
Fatty acid
Benzenoid
Carboxylic acid imide, n-substituted
N-acyl-amine
Monocyclic benzene moiety
Carboxylic acid imide, n-unsubstituted
Dicarboximide
Carboxylic acid imide
Amino acid
Secondary carboxylic acid amide
Secondary alcohol
Hemiaminal
Guanidine
Carboxamide group
Amino acid or derivatives
1,2-aminoalcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Secondary amine
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Carboxylic acid
Carboxylic acid derivative
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	-2.2	ALOGPS
logP	-11	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	12.25	ChemAxon
Physiological Charge	6	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	387.43 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	211.68 m³·mol⁻¹	ChemAxon
Polarizability	82.7 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

168689

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

194407

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wojciechowska H, Zgoda W, Borowski E, Dziegielewski K, Ulikowski S: The antibiotic edeine. XII. Isolation and structure of edeine F. J Antibiot (Tokyo). 1983 Jul;36(7):793-8. doi: 10.7164/antibiotics.36.793. [PubMed:6615592 ]
LOTUS database [Link]

Showing NP-Card for (2r,6s,7r)-6-amino-2-{[(2s)-3-amino-2-[(2s)-3-amino-n-[(3r)-3-amino-3-hydroxypropanoyl]-2-phenylpropanamido]-1-hydroxypropylidene]amino}-8-{[2-({3-[(4-carbamimidamidobutyl)amino]propyl}amino)acetyl]-c-hydroxycarbonimidoyl}-7-hydroxyoctanoic acid (NP0153301)

MOL for NP0153301 ((2r,6s,7r)-6-amino-2-{[(2s)-3-amino-2-[(2s)-3-amino-n-[(3r)-3-amino-3-hydroxypropanoyl]-2-phenylpropanamido]-1-hydroxypropylidene]amino}-8-{[2-({3-[(4-carbamimidamidobutyl)amino]propyl}amino)acetyl]-c-hydroxycarbonimidoyl}-7-hydroxyoctanoic acid)

3D MOL for NP0153301 ((2r,6s,7r)-6-amino-2-{[(2s)-3-amino-2-[(2s)-3-amino-n-[(3r)-3-amino-3-hydroxypropanoyl]-2-phenylpropanamido]-1-hydroxypropylidene]amino}-8-{[2-({3-[(4-carbamimidamidobutyl)amino]propyl}amino)acetyl]-c-hydroxycarbonimidoyl}-7-hydroxyoctanoic acid)

3D SDF for NP0153301 ((2r,6s,7r)-6-amino-2-{[(2s)-3-amino-2-[(2s)-3-amino-n-[(3r)-3-amino-3-hydroxypropanoyl]-2-phenylpropanamido]-1-hydroxypropylidene]amino}-8-{[2-({3-[(4-carbamimidamidobutyl)amino]propyl}amino)acetyl]-c-hydroxycarbonimidoyl}-7-hydroxyoctanoic acid)

3D-SDF for NP0153301 ((2r,6s,7r)-6-amino-2-{[(2s)-3-amino-2-[(2s)-3-amino-n-[(3r)-3-amino-3-hydroxypropanoyl]-2-phenylpropanamido]-1-hydroxypropylidene]amino}-8-{[2-({3-[(4-carbamimidamidobutyl)amino]propyl}amino)acetyl]-c-hydroxycarbonimidoyl}-7-hydroxyoctanoic acid)

PDB for NP0153301 ((2r,6s,7r)-6-amino-2-{[(2s)-3-amino-2-[(2s)-3-amino-n-[(3r)-3-amino-3-hydroxypropanoyl]-2-phenylpropanamido]-1-hydroxypropylidene]amino}-8-{[2-({3-[(4-carbamimidamidobutyl)amino]propyl}amino)acetyl]-c-hydroxycarbonimidoyl}-7-hydroxyoctanoic acid)

3D PDB for NP0153301 ((2r,6s,7r)-6-amino-2-{[(2s)-3-amino-2-[(2s)-3-amino-n-[(3r)-3-amino-3-hydroxypropanoyl]-2-phenylpropanamido]-1-hydroxypropylidene]amino}-8-{[2-({3-[(4-carbamimidamidobutyl)amino]propyl}amino)acetyl]-c-hydroxycarbonimidoyl}-7-hydroxyoctanoic acid)

SMILES for NP0153301 ((2r,6s,7r)-6-amino-2-{[(2s)-3-amino-2-[(2s)-3-amino-n-[(3r)-3-amino-3-hydroxypropanoyl]-2-phenylpropanamido]-1-hydroxypropylidene]amino}-8-{[2-({3-[(4-carbamimidamidobutyl)amino]propyl}amino)acetyl]-c-hydroxycarbonimidoyl}-7-hydroxyoctanoic acid)

INCHI for NP0153301 ((2r,6s,7r)-6-amino-2-{[(2s)-3-amino-2-[(2s)-3-amino-n-[(3r)-3-amino-3-hydroxypropanoyl]-2-phenylpropanamido]-1-hydroxypropylidene]amino}-8-{[2-({3-[(4-carbamimidamidobutyl)amino]propyl}amino)acetyl]-c-hydroxycarbonimidoyl}-7-hydroxyoctanoic acid)

Structure for NP0153301 ((2r,6s,7r)-6-amino-2-{[(2s)-3-amino-2-[(2s)-3-amino-n-[(3r)-3-amino-3-hydroxypropanoyl]-2-phenylpropanamido]-1-hydroxypropylidene]amino}-8-{[2-({3-[(4-carbamimidamidobutyl)amino]propyl}amino)acetyl]-c-hydroxycarbonimidoyl}-7-hydroxyoctanoic acid)

3D Structure for NP0153301 ((2r,6s,7r)-6-amino-2-{[(2s)-3-amino-2-[(2s)-3-amino-n-[(3r)-3-amino-3-hydroxypropanoyl]-2-phenylpropanamido]-1-hydroxypropylidene]amino}-8-{[2-({3-[(4-carbamimidamidobutyl)amino]propyl}amino)acetyl]-c-hydroxycarbonimidoyl}-7-hydroxyoctanoic acid)