NP-MRD: Showing NP-Card for 3-{[(2s)-2-{[hydroxy({4-methyl-2-[(1z)-6-oxocyclohexa-2,4-dien-1-ylidene]-1,3-oxazolidin-4-yl})methylidene]amino}-6-(n-hydroxytetradecanamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid (NP0256296)

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Record Information

Version

1.0

Created at

2022-09-07 21:04:06 UTC

Updated at

2022-09-07 21:04:07 UTC

NP-MRD ID

NP0256296

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[(2s)-2-{[hydroxy({4-methyl-2-[(1z)-6-oxocyclohexa-2,4-dien-1-ylidene]-1,3-oxazolidin-4-yl})methylidene]amino}-6-(n-hydroxytetradecanamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid

Description

3-{[(2S)-2-{[hydroxy({4-methyl-2-[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]-1,3-oxazolidin-4-yl})methylidene]amino}-6-(N-hydroxytetradecanamido)hexanoyl]oxy}-N-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on 3-{[(2S)-2-{[hydroxy({4-methyl-2-[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]-1,3-oxazolidin-4-yl})methylidene]amino}-6-(N-hydroxytetradecanamido)hexanoyl]oxy}-N-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072223042D          

 56 58  0  0  1  0            999 V2000
    4.8012  -18.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157  -17.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302  -18.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9446  -17.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6591  -18.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3736  -17.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0880  -18.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8025  -17.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5170  -18.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2315  -17.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9459  -18.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6604  -17.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3749  -18.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0893  -17.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0893  -16.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8038  -18.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8038  -18.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5183  -17.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2328  -18.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9472  -17.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6617  -18.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3762  -17.7042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3762  -16.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6617  -16.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9472  -16.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6617  -15.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4822  -15.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412  -15.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5057  -14.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1187  -14.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0325  -13.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7000  -13.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6137  -12.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8600  -11.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1926  -12.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2788  -13.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6114  -13.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8332  -14.8347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0906  -18.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0906  -18.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8051  -17.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5196  -18.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5196  -18.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2340  -17.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9485  -18.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9485  -18.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6630  -17.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3775  -18.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0591  -17.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8475  -17.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1489  -18.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7364  -19.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9206  -19.5005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6774  -20.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3158  -18.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5478  -19.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  4  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 30 38  1  0  0  0  0
 26 38  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 48  1  4  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
 53 55  1  0  0  0  0
 48 55  1  0  0  0  0
 55 56  2  0  0  0  0
M  END

     RDKit          3D

121123  0  0  0  0  0  0  0  0999 V2000
   10.8681   -1.3544    3.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7792   -0.9595    2.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1831    0.1418    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8344   -0.2688    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9899   -1.4034   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8075   -1.9472   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1202   -1.1116   -1.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5370    0.1890   -1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7421    0.8950   -2.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807    0.2538   -3.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259   -0.1752   -2.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043   -1.2597   -1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936   -1.5978   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566   -2.1315   -1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -2.4508   -2.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -2.2966   -1.3851 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -2.7844   -2.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -1.9813   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948   -0.5423   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -0.2198    1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725    1.1936    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335    1.5168    0.3595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4337    2.9219    0.5244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334    3.3814    1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441    2.5328    2.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3989    4.7913    1.6457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8765    4.9694    1.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    5.5293    2.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    6.8198    2.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    6.8794    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504    7.9276    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799    7.7957   -1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900    8.8601   -2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030   10.1959   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339   10.4044   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714    9.2742    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259    9.3947    1.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    5.5155    0.3840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118    0.6302    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3963    1.0954    0.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910   -0.7013    0.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783   -1.6841    0.0909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9418   -2.6480    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1174   -2.3712   -1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801   -3.3997   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4010   -4.2305   -2.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9172   -3.5542   -0.2146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9455   -4.5521   -0.1971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7119   -5.4929    0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3249   -6.8333    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7793   -6.7298    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5513   -5.7598    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4199   -4.3926    0.6396 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4439   -3.5468    0.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2625   -3.9070   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4051   -2.8042   -0.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0705   -0.5813    3.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3914   -2.3324    3.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4360   -1.3857    4.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0560   -1.8393    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333   -0.5775    2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9707    1.0222    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8477    0.3821    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4021    0.6485    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2539   -0.6777    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7336   -1.0358   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5951   -2.2455    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0437   -2.3445   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1497   -2.8933   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910   -1.7194   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8387   -0.9826   -2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5024    0.8961   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058    0.3197   -0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193    1.8697   -2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4640    1.1823   -3.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549   -0.6493   -3.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882    0.9653   -4.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674    0.7090   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022   -0.4641   -3.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9212   -2.2228   -2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066   -1.0940   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -2.4209    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -0.7584   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -2.1963   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -2.6645    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -2.1360    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455    0.1506   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -0.4690   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289   -0.3879    2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470   -0.9779    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834    1.8520    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219    1.4627    2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    1.4913   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866    2.7204    3.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1220    6.0239    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1135    4.7336    2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4229    4.3198    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969    5.0484    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060    5.5555    3.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072223042D          

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 53 55  1  0  0  0  0
 48 55  1  0  0  0  0
 55 56  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0256296

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)N(O)CCCC[C@H](N=C(O)C1(C)CO\C(N1)=C1\C=CC=CC1=O)C(=O)OC(C)CC(O)=NC1CCCCN(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H65N5O10/c1-4-5-6-7-8-9-10-11-12-13-14-25-36(49)45(53)26-19-18-23-33(43-40(52)41(3)29-55-37(44-41)31-21-15-16-24-34(31)47)39(51)56-30(2)28-35(48)42-32-22-17-20-27-46(54)38(32)50/h15-16,21,24,30,32-33,44,53-54H,4-14,17-20,22-23,25-29H2,1-3H3,(H,42,48)(H,43,52)/b37-31-/t30?,32?,33-,41?/m0/s1

> <INCHI_KEY>
UYIUCUPIUZQEDA-XXBYKQCXSA-N

> <FORMULA>
C41H65N5O10

> <MOLECULAR_WEIGHT>
787.996

> <EXACT_MASS>
787.473143313

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
89.60004196505963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S)-2-{[hydroxy({4-methyl-2-[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]-1,3-oxazolidin-4-yl})methylidene]amino}-6-(N-hydroxytetradecanamido)hexanoyl]oxy}-N-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid

> <JCHEM_LOGP>
7.147780889666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.14622702669133

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.81081544448489

> <JCHEM_PKA_STRONGEST_BASIC>
1.4464373632468661

> <JCHEM_POLAR_SURFACE_AREA>
210.88999999999996

> <JCHEM_REFRACTIVITY>
223.09440000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S)-2-{[hydroxy({4-methyl-2-[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]-1,3-oxazolidin-4-yl})methylidene]amino}-6-(N-hydroxytetradecanamido)hexanoyl]oxy}-N-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       8.962 -33.818   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.296 -33.048   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.630 -33.818   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.963 -33.048   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.297 -33.818   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.631 -33.048   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.964 -33.818   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.298 -33.048   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.632 -33.818   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.965 -33.048   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.299 -33.818   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.633 -33.048   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.966 -33.818   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.300 -33.048   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      26.300 -31.508   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      27.634 -33.818   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      27.634 -35.358   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      28.967 -33.048   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.301 -33.818   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.635 -33.048   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.968 -33.818   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.302 -33.048   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      34.302 -31.508   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      32.968 -30.738   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      31.635 -31.508   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      32.968 -29.198   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.500 -29.359   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.437 -29.359   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      30.811 -27.952   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      31.955 -26.921   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.794 -25.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.040 -24.485   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.879 -22.953   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.472 -22.327   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.226 -23.232   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.387 -24.764   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      29.141 -25.669   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      33.289 -27.691   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      35.636 -33.818   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      35.636 -35.358   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      36.970 -33.048   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      38.303 -33.818   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      38.303 -35.358   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      39.637 -33.048   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      40.971 -33.818   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      40.971 -35.358   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0      42.304 -33.048   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      43.638 -33.818   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      44.910 -32.950   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      46.382 -33.404   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      46.945 -34.838   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      46.175 -36.171   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      44.652 -36.401   0.000  0.00  0.00           N+0
HETATM   54  O   UNK     0      44.198 -37.873   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      43.523 -35.354   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      42.089 -35.916   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   39                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   38                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36                                                            
CONECT   38   30   26                                                       
CONECT   39   22   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   55                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   48   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

View in JSmol

Synonyms

Value	Source
3-{[(2S)-2-{[hydroxy({4-methyl-2-[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]-1,3-oxazolidin-4-yl})methylidene]amino}-6-(N-hydroxytetradecanamido)hexanoyl]oxy}-N-(1-hydroxy-2-oxoazepan-3-yl)butanimidate	Generator

Chemical Formula

C₄₁H₆₅N₅O₁₀

Average Mass

787.9960 Da

Monoisotopic Mass

787.47314 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)N(O)CCCC[C@H](N=C(O)C1(C)CO\C(N1)=C1\C=CC=CC1=O)C(=O)OC(C)CC(O)=NC1CCCCN(O)C1=O

InChI Identifier

InChI=1S/C41H65N5O10/c1-4-5-6-7-8-9-10-11-12-13-14-25-36(49)45(53)26-19-18-23-33(43-40(52)41(3)29-55-37(44-41)31-21-15-16-24-34(31)47)39(51)56-30(2)28-35(48)42-32-22-17-20-27-46(54)38(32)50/h15-16,21,24,30,32-33,44,53-54H,4-14,17-20,22-23,25-29H2,1-3H3,(H,42,48)(H,43,52)/b37-31-/t30?,32?,33-,41?/m0/s1

InChI Key

UYIUCUPIUZQEDA-XXBYKQCXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Depsipeptides

Alternative Parents

Substituents

Depsipeptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Alpha-amino acid or derivatives
Quinomethane
O-quinomethane
Caprolactam
Fatty acid ester
Azepane
Fatty acyl
N-acyl-amine
Fatty amide
Vinylogous ester
Vinylogous amide
Oxazolidine
Cyclic ketone
Secondary carboxylic acid amide
Lactam
Ketone
Ketene acetal or derivatives
Hydroxamic acid
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

4677573

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5747531

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[(2s)-2-{[hydroxy({4-methyl-2-[(1z)-6-oxocyclohexa-2,4-dien-1-ylidene]-1,3-oxazolidin-4-yl})methylidene]amino}-6-(n-hydroxytetradecanamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid (NP0256296)

MOL for NP0256296 (3-{[(2s)-2-{[hydroxy({4-methyl-2-[(1z)-6-oxocyclohexa-2,4-dien-1-ylidene]-1,3-oxazolidin-4-yl})methylidene]amino}-6-(n-hydroxytetradecanamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid)

3D MOL for NP0256296 (3-{[(2s)-2-{[hydroxy({4-methyl-2-[(1z)-6-oxocyclohexa-2,4-dien-1-ylidene]-1,3-oxazolidin-4-yl})methylidene]amino}-6-(n-hydroxytetradecanamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid)

3D SDF for NP0256296 (3-{[(2s)-2-{[hydroxy({4-methyl-2-[(1z)-6-oxocyclohexa-2,4-dien-1-ylidene]-1,3-oxazolidin-4-yl})methylidene]amino}-6-(n-hydroxytetradecanamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid)

3D-SDF for NP0256296 (3-{[(2s)-2-{[hydroxy({4-methyl-2-[(1z)-6-oxocyclohexa-2,4-dien-1-ylidene]-1,3-oxazolidin-4-yl})methylidene]amino}-6-(n-hydroxytetradecanamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid)

PDB for NP0256296 (3-{[(2s)-2-{[hydroxy({4-methyl-2-[(1z)-6-oxocyclohexa-2,4-dien-1-ylidene]-1,3-oxazolidin-4-yl})methylidene]amino}-6-(n-hydroxytetradecanamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid)

3D PDB for NP0256296 (3-{[(2s)-2-{[hydroxy({4-methyl-2-[(1z)-6-oxocyclohexa-2,4-dien-1-ylidene]-1,3-oxazolidin-4-yl})methylidene]amino}-6-(n-hydroxytetradecanamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid)

SMILES for NP0256296 (3-{[(2s)-2-{[hydroxy({4-methyl-2-[(1z)-6-oxocyclohexa-2,4-dien-1-ylidene]-1,3-oxazolidin-4-yl})methylidene]amino}-6-(n-hydroxytetradecanamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid)

INCHI for NP0256296 (3-{[(2s)-2-{[hydroxy({4-methyl-2-[(1z)-6-oxocyclohexa-2,4-dien-1-ylidene]-1,3-oxazolidin-4-yl})methylidene]amino}-6-(n-hydroxytetradecanamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid)

Structure for NP0256296 (3-{[(2s)-2-{[hydroxy({4-methyl-2-[(1z)-6-oxocyclohexa-2,4-dien-1-ylidene]-1,3-oxazolidin-4-yl})methylidene]amino}-6-(n-hydroxytetradecanamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid)

3D Structure for NP0256296 (3-{[(2s)-2-{[hydroxy({4-methyl-2-[(1z)-6-oxocyclohexa-2,4-dien-1-ylidene]-1,3-oxazolidin-4-yl})methylidene]amino}-6-(n-hydroxytetradecanamido)hexanoyl]oxy}-n-(1-hydroxy-2-oxoazepan-3-yl)butanimidic acid)