NP-MRD: Showing NP-Card for Fusaricidin B (NP0061454)

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Record Information

Version

2.0

Created at

2022-04-28 06:14:32 UTC

Updated at

2022-04-28 06:14:32 UTC

NP-MRD ID

NP0061454

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fusaricidin B

Description

(3R)-15-carbamimidamido-3-hydroxy-N-[(3R,6R,9R,12S,15R,18S,19R)-5,8,11,14,17-pentahydroxy-6-[2-(C-hydroxycarbonimidoyl)ethyl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2-oxo-12,15-bis(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic 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. Fusaricidin B is found in Bacillus polymyxa KT-8. Based on a literature review very few articles have been published on (3R)-15-carbamimidamido-3-hydroxy-N-[(3R,6R,9R,12S,15R,18S,19R)-5,8,11,14,17-pentahydroxy-6-[2-(C-hydroxycarbonimidoyl)ethyl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2-oxo-12,15-bis(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208142D          

 63 63  0  0  1  0            999 V2000
   -0.8679    2.3232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5095    3.0662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    2.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785    3.5508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    2.1431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1438    1.5598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0325    0.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -0.5802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2257   -1.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144   -1.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666   -2.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508   -2.2151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6985   -1.7100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651   -2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764   -2.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -1.5172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6060   -0.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219   -0.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470    0.6229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7993    1.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879    1.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510    2.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106    0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629    0.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811   -0.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4810   -1.8295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5923   -2.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332   -1.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394   -3.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -3.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804   -4.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   -4.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327   -4.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140    1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    2.5556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686    1.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126    2.1431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3126    1.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271    2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7415    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4560    2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1705    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8849    2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5994    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0284    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7428    2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4573    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1718    2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8862    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6007    2.5556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0297    2.5556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152    1.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461    2.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    2.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    3.7067    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 18 29  1  1  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 14 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 10 37  1  6  0  0  0
  6 38  1  1  0  0  0
  5 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 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
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 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
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
  1 61  1  6  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
M  END

     RDKit          3D

139139  0  0  0  0  0  0  0  0999 V2000
   13.3662    0.4477    2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1626    0.1458    1.8379 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0647   -0.6113    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2663   -0.9279    0.1024 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8136   -1.1383    0.4032 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6138   -1.0353    1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4325   -1.6606    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1539   -1.5648    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0024   -2.1988    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7335   -1.5815   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4003   -0.1753   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003    0.4487   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8998    0.4478    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    1.1591    1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4977    2.5995    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    3.2779   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8358    2.9926   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    3.2031   -1.2389 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8627    3.0033   -2.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    2.4452   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    0.9880   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    0.4534   -1.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    0.1877   -0.0827 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104   -1.2292   -0.2694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6051   -1.6078   -1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -2.8925   -1.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367   -0.8138   -2.3989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    0.0122   -2.3765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0345   -0.0904   -3.7960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4162   -1.5081   -4.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855    0.9080   -4.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    1.4520   -2.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137    1.8533   -2.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708    2.3531   -1.4510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383    2.1677   -0.2309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8923    2.7634    0.9184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6128    2.6214    2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340    4.2264    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271    2.8990   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9600    4.1000    0.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2612    2.4728   -0.7896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1766    1.4715   -0.2983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6664    1.6618    1.0937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4594    2.9842    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5573    0.6876    1.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8184    0.0904   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1861    0.1080   -1.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0048   -1.1505   -0.1437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4515   -1.9164    0.9174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4982   -2.3965    1.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7328   -2.8236    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5490   -3.9404    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5019   -4.2348   -0.7517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5340   -4.6628    0.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221   -1.4584    1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1224   -0.2406    1.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964   -2.2740    1.8065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398   -3.1446    0.8526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1939   -4.4620    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -3.5611    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610   -4.4069    2.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746   -3.0545    0.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438   -1.8955    1.0019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9208   -0.8821    1.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3974   -0.4598   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9906   -1.5861    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7233   -1.6401   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7263   -1.3802    2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3600    0.0618    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6764   -2.6805    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3051   -1.0425   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9432   -0.5282    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2922   -2.1676    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3817   -3.2737    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1074   -2.3490    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6755   -1.7538   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9905   -2.2289   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3627    0.0402   -2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501    0.4260   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2569    0.0791   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307    1.5259   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6897    0.9691    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440   -0.5624    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4386    0.9949    2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768    0.5563    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679    3.0471    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    3.0432    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724    4.3921    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7037    3.5916   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008    2.0003   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    3.7128   -2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208142D          

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M  END
> <DATABASE_ID>
NP0061454

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H]1NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCCCNC(N)=N)[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](NC1=O)C(C)C)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C42H76N10O11/c1-23(2)32-37(58)50-33(24(3)4)38(59)52-34(26(6)53)39(60)48-29(19-20-30(43)55)36(57)47-25(5)41(62)63-27(7)35(40(61)51-32)49-31(56)22-28(54)18-16-14-12-10-8-9-11-13-15-17-21-46-42(44)45/h23-29,32-35,53-54H,8-22H2,1-7H3,(H2,43,55)(H,47,57)(H,48,60)(H,49,56)(H,50,58)(H,51,61)(H,52,59)(H4,44,45,46)/t25-,26-,27-,28-,29-,32-,33+,34-,35+/m1/s1

> <INCHI_KEY>
WDNFMLNXGKOBJN-NZTMDNHCSA-N

> <FORMULA>
C42H76N10O11

> <MOLECULAR_WEIGHT>
897.129

> <EXACT_MASS>
896.569503307

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
98.39153680579189

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-15-carbamimidamido-N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-carbamoylethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-bis(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-3-hydroxypentadecanamide

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
-1.190817646658033

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.658580093755043

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.259759414982975

> <JCHEM_PKA_STRONGEST_BASIC>
12.24109894597456

> <JCHEM_POLAR_SURFACE_AREA>
346.34999999999997

> <JCHEM_REFRACTIVITY>
241.11990000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-15-carbamimidamido-N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-carbamoylethyl)-9-[(1R)-1-hydroxyethyl]-12,15-diisopropyl-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-3-hydroxypentadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.620   4.337   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.951   5.724   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.575   5.516   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.640   6.628   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.849   4.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.135   2.912   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.927   1.386   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.145   0.443   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.570   1.026   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.937  -1.083   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.155  -2.026   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.947  -3.552   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.164  -4.495   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.521  -4.135   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.304  -3.192   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.122  -3.775   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.329  -5.301   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.339  -2.832   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -1.131  -1.306   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.349  -0.363   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.774  -0.946   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.141   1.163   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -3.359   2.106   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -3.151   3.632   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.389   4.548   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.566   0.580   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.784   1.523   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.631  -0.533   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.764  -3.415   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.972  -4.941   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.982  -2.472   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.314  -5.661   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.531  -6.604   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.323  -8.130   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.898  -8.713   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0       4.541  -9.073   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       1.512  -1.666   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.573   3.464   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       2.182   4.770   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       3.516   4.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.421   2.754   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.850   4.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.183   4.000   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.183   2.460   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.517   4.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.851   4.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.185   4.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.518   4.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.852   4.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.186   4.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.519   4.770   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.853   4.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.187   4.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      19.520   4.000   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.854   4.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      22.188   4.000   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      23.521   4.770   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      24.855   4.000   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      26.189   4.770   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      24.855   2.460   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      -2.699   5.435   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -4.190   5.050   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.288   6.919   0.000  0.00  0.00           C+0
CONECT    1    2   24   61                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   39                                                  
CONECT    6    5    7   38                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   37                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   32                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23    1   25                                                  
CONECT   25   24                                                            
CONECT   26   22   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   18   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   14   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   10                                                            
CONECT   38    6                                                            
CONECT   39    5   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61    1   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  126    0
END

View in JSmol

Synonyms

Value	Source
(3R)-15-Carbamimidamido-3-hydroxy-N-[(3R,6R,9R,12S,15R,18S,19R)-5,8,11,14,17-pentahydroxy-6-[2-(C-hydroxycarbonimidoyl)ethyl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2-oxo-12,15-bis(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidate	Generator

Chemical Formula

C₄₂H₇₆N₁₀O₁₁

Average Mass

897.1290 Da

Monoisotopic Mass

896.56950 Da

IUPAC Name

(3R)-15-carbamimidamido-N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-carbamoylethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-bis(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-3-hydroxypentadecanamide

Traditional Name

(3R)-15-carbamimidamido-N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-carbamoylethyl)-9-[(1R)-1-hydroxyethyl]-12,15-diisopropyl-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-3-hydroxypentadecanamide

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCCCNC(N)=N)[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](NC1=O)C(C)C)[C@@H](C)O

InChI Identifier

InChI=1S/C42H76N10O11/c1-23(2)32-37(58)50-33(24(3)4)38(59)52-34(26(6)53)39(60)48-29(19-20-30(43)55)36(57)47-25(5)41(62)63-27(7)35(40(61)51-32)49-31(56)22-28(54)18-16-14-12-10-8-9-11-13-15-17-21-46-42(44)45/h23-29,32-35,53-54H,8-22H2,1-7H3,(H2,43,55)(H,47,57)(H,48,60)(H,49,56)(H,50,58)(H,51,61)(H,52,59)(H4,44,45,46)/t25-,26-,27-,28-,29-,32-,33+,34-,35+/m1/s1

InChI Key

WDNFMLNXGKOBJN-NZTMDNHCSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Bacillus polymyxa KT-8	Bacteria	KNApSAcK

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
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
Cyclic carboximidic acid
Carboxylic acid ester
Guanidine
Lactone
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Polyol
Organoheterocyclic compound
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Imine
Organic oxygen compound
Carbonyl group
Alcohol
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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	1.01	ALOGPS
logP	-1.2	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.26	ChemAxon
pKa (Strongest Basic)	12.24	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	346.35 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	241.12 m³·mol⁻¹	ChemAxon
Polarizability	98.39 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

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

162994843

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Fusaricidin B (NP0061454)

MOL for NP0061454 (Fusaricidin B)

3D MOL for NP0061454 (Fusaricidin B)

3D SDF for NP0061454 (Fusaricidin B)

3D-SDF for NP0061454 (Fusaricidin B)

PDB for NP0061454 (Fusaricidin B)

3D PDB for NP0061454 (Fusaricidin B)

SMILES for NP0061454 (Fusaricidin B)

INCHI for NP0061454 (Fusaricidin B)

Structure for NP0061454 (Fusaricidin B)

3D Structure for NP0061454 (Fusaricidin B)