NP-MRD: Showing NP-Card for Nikkomycin QX (NP0021317)

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Record Information

Version

2.0

Created at

2021-01-06 06:35:03 UTC

Updated at

2021-07-15 17:36:02 UTC

NP-MRD ID

NP0021317

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nikkomycin QX

Provided By

NPAtlas

Description

Nikkomycin QX is found in Streptomyces and Streptomyces tendae. Based on a literature review very few articles have been published on (2R)-2-{[(2S)-2-{[(2S,3S,4R)-2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[(2S,3S,4R,5S)-5-(4-formyl-2-hydroxy-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxyethylidene]amino}-4-hydroxybutanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120423D          

 74 76  0  0  0  0            999 V2000
    3.5250    1.0708   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235    0.6664    0.7364 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3648   -0.8188    0.9939 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6352   -1.3621    0.6123 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.2145   -1.4714    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571   -2.2963   -0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -1.1723    0.4951 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4122   -0.8610    0.7630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4138   -1.9257    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263   -3.1340    0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -1.8570    0.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539   -3.0648   -0.1946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4856   -3.1891   -1.7231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2520   -4.3742   -2.1929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0985   -4.4182   -3.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436   -2.8129    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3560   -1.6743    0.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8790   -3.8267    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    0.4923    0.4398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1909    0.7739    0.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972    2.0586    0.2478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7983    2.2882   -0.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5317    2.0735   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8582    2.4450   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9847    2.3829   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8986    1.9704   -2.9694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764    2.8873    0.3678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556    2.7939    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463    3.1393    2.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    2.2777   -0.9132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1052    2.6410   -2.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100    0.8898   -1.0220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5837    0.1304   -1.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    1.4171    1.6643 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0434    0.9983    2.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528    1.3712    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6705    1.7866    2.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0004    1.7400    1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3001    1.2758    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6307    1.2227   -0.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    0.8681   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0123    0.9334    0.0382 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833    2.0498   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498    1.3030   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379    0.3829   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    0.9925    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336   -0.9563    2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832   -1.7200    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -2.0508   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020   -1.9431   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -0.9322    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532   -0.9811   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -3.9538    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170   -3.2136   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228   -2.2517   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3510   -4.3171   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397   -5.2873   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321   -5.2653   -3.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3927   -4.1471    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562    1.2647    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    2.7329    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    1.6759   -2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9567    2.7096   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7437    3.2520    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    3.0375   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840    2.2334   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    1.0916   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298   -0.7372   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171    2.4882    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299    1.4687    3.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970    2.1502    3.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8208    2.0640    2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0313    2.0122   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    0.5118   -1.4201 H   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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  8 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  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 32 19  1  0  0  0  0
 42 36  1  0  0  0  0
 28 22  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  1  0  0  0
  3 47  1  1  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8 51  1  1  0  0  0
 11 52  1  0  0  0  0
 12 53  1  1  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  1  0  0  0
 21 61  1  1  0  0  0
 23 62  1  0  0  0  0
 25 63  1  0  0  0  0
 27 64  1  0  0  0  0
 30 65  1  1  0  0  0
 31 66  1  0  0  0  0
 32 67  1  6  0  0  0
 33 68  1  0  0  0  0
 34 69  1  1  0  0  0
 35 70  1  0  0  0  0
 37 71  1  0  0  0  0
 38 72  1  0  0  0  0
 40 73  1  0  0  0  0
 41 74  1  0  0  0  0
M  END

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
    3.5250    1.0708   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235    0.6664    0.7364 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3648   -0.8188    0.9939 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6352   -1.3621    0.6123 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145   -1.4714    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571   -2.2963   -0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -1.1723    0.4951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122   -0.8610    0.7630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4138   -1.9257    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263   -3.1340    0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -1.8570    0.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539   -3.0648   -0.1946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4856   -3.1891   -1.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520   -4.3742   -2.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -4.4182   -3.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436   -2.8129    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3560   -1.6743    0.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8790   -3.8267    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    0.4923    0.4398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1909    0.7739    0.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972    2.0586    0.2478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7983    2.2882   -0.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5317    2.0735   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8582    2.4450   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9847    2.3829   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8986    1.9704   -2.9694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764    2.8873    0.3678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556    2.7939    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463    3.1393    2.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    2.2777   -0.9132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1052    2.6410   -2.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5837    0.1304   -1.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    1.4171    1.6643 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0434    0.9983    2.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528    1.3712    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6705    1.7866    2.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0004    1.7400    1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3001    1.2758    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6307    1.2227   -0.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    0.8681   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0123    0.9334    0.0382 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833    2.0498   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498    1.3030   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379    0.3829   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    0.9925    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336   -0.9563    2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832   -1.7200    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -2.0508   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020   -1.9431   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1977    1.0916   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298   -0.7372   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171    2.4882    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299    1.4687    3.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970    2.1502    3.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8208    2.0640    2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0313    2.0122   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    0.5118   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 21 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  2 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 32 19  1  0
 42 36  1  0
 28 22  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  3 47  1  1
  4 48  1  0
  4 49  1  0
  7 50  1  0
  8 51  1  1
 11 52  1  0
 12 53  1  1
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 18 59  1  0
 19 60  1  1
 21 61  1  1
 23 62  1  0
 25 63  1  0
 27 64  1  0
 30 65  1  1
 31 66  1  0
 32 67  1  6
 33 68  1  0
 34 69  1  1
 35 70  1  0
 37 71  1  0
 38 72  1  0
 40 73  1  0
 41 74  1  0
M  END


  Mrv1652306242120423D          

 74 76  0  0  0  0            999 V2000
    3.5250    1.0708   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235    0.6664    0.7364 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3648   -0.8188    0.9939 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6352   -1.3621    0.6123 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.2145   -1.4714    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571   -2.2963   -0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -1.1723    0.4951 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4122   -0.8610    0.7630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4138   -1.9257    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263   -3.1340    0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -1.8570    0.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539   -3.0648   -0.1946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4856   -3.1891   -1.7231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2520   -4.3742   -2.1929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0985   -4.4182   -3.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436   -2.8129    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3560   -1.6743    0.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8790   -3.8267    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    0.4923    0.4398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1909    0.7739    0.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972    2.0586    0.2478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7983    2.2882   -0.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5317    2.0735   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8582    2.4450   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9847    2.3829   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8986    1.9704   -2.9694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764    2.8873    0.3678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556    2.7939    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463    3.1393    2.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    2.2777   -0.9132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1052    2.6410   -2.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100    0.8898   -1.0220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5837    0.1304   -1.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    1.4171    1.6643 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0434    0.9983    2.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528    1.3712    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6705    1.7866    2.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0004    1.7400    1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3001    1.2758    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6307    1.2227   -0.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    0.8681   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0123    0.9334    0.0382 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833    2.0498   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498    1.3030   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379    0.3829   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    0.9925    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336   -0.9563    2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832   -1.7200    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -2.0508   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020   -1.9431   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -0.9322    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532   -0.9811   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -3.9538    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170   -3.2136   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228   -2.2517   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3510   -4.3171   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397   -5.2873   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321   -5.2653   -3.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3927   -4.1471    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562    1.2647    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    2.7329    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    1.6759   -2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9567    2.7096   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7437    3.2520    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    3.0375   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840    2.2334   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    1.0916   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298   -0.7372   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171    2.4882    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299    1.4687    3.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970    2.1502    3.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8208    2.0640    2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0313    2.0122   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    0.5118   -1.4201 H   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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  8 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  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 32 19  1  0  0  0  0
 42 36  1  0  0  0  0
 28 22  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  1  0  0  0
  3 47  1  1  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8 51  1  1  0  0  0
 11 52  1  0  0  0  0
 12 53  1  1  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  1  0  0  0
 21 61  1  1  0  0  0
 23 62  1  0  0  0  0
 25 63  1  0  0  0  0
 27 64  1  0  0  0  0
 30 65  1  1  0  0  0
 31 66  1  0  0  0  0
 32 67  1  6  0  0  0
 33 68  1  0  0  0  0
 34 69  1  1  0  0  0
 35 70  1  0  0  0  0
 37 71  1  0  0  0  0
 38 72  1  0  0  0  0
 40 73  1  0  0  0  0
 41 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021317

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C1=C([H])C([H])=C(O[H])C([H])=N1)[C@]1([H])O[C@]([H])(N2C([H])=C(N([H])C2=O)C([H])=O)[C@]([H])(O[H])[C@]1([H])O[H])C([H])([H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H32N6O12/c1-9(16(34)12-3-2-11(33)6-26-12)14(25)20(37)29-15(21(38)28-13(4-5-31)23(39)40)19-17(35)18(36)22(42-19)30-7-10(8-32)27-24(30)41/h2-3,6-9,13-19,22,31,33-36H,4-5,25H2,1H3,(H,27,41)(H,28,38)(H,29,37)(H,39,40)/t9-,13+,14-,15-,16+,17-,18+,19-,22-/m0/s1

> <INCHI_KEY>
AXLSHTZCWKCFBP-CXFJNYAYSA-N

> <FORMULA>
C24H32N6O12

> <MOLECULAR_WEIGHT>
596.55

> <EXACT_MASS>
596.207820494

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
57.669225964038716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-[(2S,3S,4R)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanamido]-2-[(2S,3S,4R,5S)-5-(4-formyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]acetamido]-4-hydroxybutanoic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-7.21883702643429

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.464891521555867

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8521131083893314

> <JCHEM_PKA_STRONGEST_BASIC>
7.532024561470099

> <JCHEM_POLAR_SURFACE_AREA>
294.2

> <JCHEM_REFRACTIVITY>
136.2973

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-[(2S,3S,4R)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanamido]-2-[(2S,3S,4R,5S)-5-(4-formyl-2-oxo-3H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]acetamido]-4-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
    3.5250    1.0708   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235    0.6664    0.7364 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3648   -0.8188    0.9939 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6352   -1.3621    0.6123 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145   -1.4714    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571   -2.2963   -0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -1.1723    0.4951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122   -0.8610    0.7630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4138   -1.9257    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263   -3.1340    0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -1.8570    0.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539   -3.0648   -0.1946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4856   -3.1891   -1.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520   -4.3742   -2.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -4.4182   -3.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436   -2.8129    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3560   -1.6743    0.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8790   -3.8267    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    0.4923    0.4398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1909    0.7739    0.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972    2.0586    0.2478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7983    2.2882   -0.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5317    2.0735   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8582    2.4450   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9847    2.3829   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8986    1.9704   -2.9694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764    2.8873    0.3678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556    2.7939    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463    3.1393    2.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    2.2777   -0.9132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1052    2.6410   -2.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100    0.8898   -1.0220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5837    0.1304   -1.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    1.4171    1.6643 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0434    0.9983    2.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528    1.3712    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6705    1.7866    2.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0004    1.7400    1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3001    1.2758    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6307    1.2227   -0.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    0.8681   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0123    0.9334    0.0382 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833    2.0498   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498    1.3030   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379    0.3829   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    0.9925    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336   -0.9563    2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832   -1.7200    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -2.0508   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020   -1.9431   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2532   -0.9811   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3510   -4.3171   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397   -5.2873   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321   -5.2653   -3.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3927   -4.1471    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562    1.2647    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    2.7329    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    1.6759   -2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9567    2.7096   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7437    3.2520    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    3.0375   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840    2.2334   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8208    2.0640    2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0313    2.0122   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    0.5118   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  5  7  1  0
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  8 19  1  0
 19 20  1  0
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 41 74  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.525   1.071  -0.675  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.324   0.666   0.736  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.365  -0.819   0.994  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.635  -1.362   0.612  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.215  -1.471   0.237  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.657  -2.296  -0.627  0.00  0.00           O+0
HETATM    7  N   UNK     0       0.934  -1.172   0.495  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.412  -0.861   0.763  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.414  -1.926   0.444  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.926  -3.134   0.551  0.00  0.00           O+0
HETATM   11  N   UNK     0      -2.725  -1.857   0.067  0.00  0.00           N+0
HETATM   12  C   UNK     0      -3.554  -3.065  -0.195  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.486  -3.189  -1.723  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.252  -4.374  -2.193  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.098  -4.418  -3.597  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.944  -2.813   0.188  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.356  -1.674   0.586  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.879  -3.827   0.135  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.893   0.492   0.440  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.191   0.774   0.733  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.397   2.059   0.248  0.00  0.00           C+0
HETATM   22  N   UNK     0      -3.798   2.288  -0.043  0.00  0.00           N+0
HETATM   23  C   UNK     0      -4.532   2.074  -1.139  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.858   2.445  -0.901  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.985   2.383  -1.798  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.899   1.970  -2.969  0.00  0.00           O+0
HETATM   27  N   UNK     0      -5.876   2.887   0.368  0.00  0.00           N+0
HETATM   28  C   UNK     0      -4.656   2.794   0.875  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.346   3.139   2.065  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.476   2.278  -0.913  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.105   2.641  -2.091  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.810   0.890  -1.022  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.584   0.130  -1.852  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.256   1.417   1.664  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.043   0.998   2.981  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.653   1.371   1.245  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.670   1.787   2.074  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.000   1.740   1.639  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.300   1.276   0.374  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.631   1.223  -0.084  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.262   0.868  -0.429  0.00  0.00           C+0
HETATM   42  N   UNK     0       6.012   0.933   0.038  0.00  0.00           N+0
HETATM   43  H   UNK     0       4.083   2.050  -0.690  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.550   1.303  -1.149  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.138   0.383  -1.297  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.284   0.993   1.046  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.234  -0.956   2.080  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.183  -1.720   1.433  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.572  -2.051  -0.174  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.502  -1.943  -0.544  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.495  -0.932   1.945  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.253  -0.981  -0.067  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.158  -3.954   0.283  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.417  -3.214  -2.011  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.923  -2.252  -2.180  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.351  -4.317  -1.970  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.840  -5.287  -1.737  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.632  -5.265  -3.859  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.393  -4.147   0.957  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.256   1.265   0.981  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.131   2.733   1.115  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.186   1.676  -2.061  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.957   2.710  -1.444  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.744   3.252   0.879  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.714   3.038  -0.590  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.584   2.233  -2.843  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.198   1.092  -1.380  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.130  -0.737  -1.995  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.917   2.488   1.619  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.630   1.469   3.620  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.497   2.150   3.060  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.821   2.064   2.269  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.031   2.012  -0.562  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.493   0.512  -1.420  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3   34   46                                             
CONECT    3    2    4    5   47                                             
CONECT    4    3   48   49                                                  
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   50                                                  
CONECT    8    7    9   19   51                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   52                                                  
CONECT   12   11   13   16   53                                             
CONECT   13   12   14   54   55                                             
CONECT   14   13   15   56   57                                             
CONECT   15   14   58                                                       
CONECT   16   12   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   59                                                       
CONECT   19    8   20   32   60                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   30   61                                             
CONECT   22   21   23   28                                                  
CONECT   23   22   24   62                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26   63                                                  
CONECT   26   25                                                            
CONECT   27   24   28   64                                                  
CONECT   28   27   29   22                                                  
CONECT   29   28                                                            
CONECT   30   21   31   32   65                                             
CONECT   31   30   66                                                       
CONECT   32   30   33   19   67                                             
CONECT   33   32   68                                                       
CONECT   34    2   35   36   69                                             
CONECT   35   34   70                                                       
CONECT   36   34   37   42                                                  
CONECT   37   36   38   71                                                  
CONECT   38   37   39   72                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   73                                                       
CONECT   41   39   42   74                                                  
CONECT   42   41   36                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   21                                                            
CONECT   62   23                                                            
CONECT   63   25                                                            
CONECT   64   27                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   37                                                            
CONECT   72   38                                                            
CONECT   73   40                                                            
CONECT   74   41                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END

RDKit          3D

74 76  0  0  0  0  0  0  0  0999 V2000
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    3.3235    0.6664    0.7364 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.6705    1.7866    2.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4950   -0.9322    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532   -0.9811   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -3.9538    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170   -3.2136   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228   -2.2517   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3510   -4.3171   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397   -5.2873   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321   -5.2653   -3.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3927   -4.1471    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562    1.2647    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    2.7329    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    1.6759   -2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9567    2.7096   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7437    3.2520    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    3.0375   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840    2.2334   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    1.0916   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298   -0.7372   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171    2.4882    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299    1.4687    3.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970    2.1502    3.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8208    2.0640    2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0313    2.0122   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    0.5118   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 21 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  2 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 32 19  1  0
 42 36  1  0
 28 22  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  3 47  1  1
  4 48  1  0
  4 49  1  0
  7 50  1  0
  8 51  1  1
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 37 71  1  0
 38 72  1  0
 40 73  1  0
 41 74  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-2-{[(2S)-2-{[(2S,3S,4R)-2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[(2S,3S,4R,5S)-5-(4-formyl-2-hydroxy-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxyethylidene]amino}-4-hydroxybutanoate	Generator

Chemical Formula

C₂₄H₃₂N₆O₁₂

Average Mass

596.5500 Da

Monoisotopic Mass

596.20782 Da

IUPAC Name

(2R)-2-[(2S)-2-[(2S,3S,4R)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanamido]-2-[(2S,3S,4R,5S)-5-(4-formyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]acetamido]-4-hydroxybutanoic acid

Traditional Name

(2R)-2-[(2S)-2-[(2S,3S,4R)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanamido]-2-[(2S,3S,4R,5S)-5-(4-formyl-2-oxo-3H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]acetamido]-4-hydroxybutanoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H](N)C(=O)N[C@@H]([C@@H]1O[C@@H]([C@H](O)[C@@H]1O)N1C=C(NC1=O)C=O)C(=O)N[C@H](CCO)C(O)=O)[C@@H](O)C1=NC=C(O)C=C1

InChI Identifier

InChI=1S/C24H32N6O12/c1-9(16(34)12-3-2-11(33)6-26-12)14(25)20(37)29-15(21(38)28-13(4-5-31)23(39)40)19-17(35)18(36)22(42-19)30-7-10(8-32)27-24(30)41/h2-3,6-9,13-19,22,31,33-36H,4-5,25H2,1H3,(H,27,41)(H,28,38)(H,29,37)(H,39,40)/t9-,13+,14-,15-,16+,17-,18+,19-,22-/m0/s1

InChI Key

AXLSHTZCWKCFBP-CXFJNYAYSA-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
Streptomyces	NPAtlas	3972731
Streptomyces tendae	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Streptomyces tendae mutants	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

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	-1.7	ALOGPS
logP	-7.2	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	2.85	ChemAxon
pKa (Strongest Basic)	7.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	294.2 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	136.3 m³·mol⁻¹	ChemAxon
Polarizability	57.67 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA020891

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589028

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nikkomycin QX (NP0021317)

MOL for NP0021317 (Nikkomycin QX)

3D MOL for NP0021317 (Nikkomycin QX)

3D SDF for NP0021317 (Nikkomycin QX)

3D-SDF for NP0021317 (Nikkomycin QX)

PDB for NP0021317 (Nikkomycin QX)

3D PDB for NP0021317 (Nikkomycin QX)

SMILES for NP0021317 (Nikkomycin QX)

INCHI for NP0021317 (Nikkomycin QX)

Structure for NP0021317 (Nikkomycin QX)

3D Structure for NP0021317 (Nikkomycin QX)