NP-MRD: Showing NP-Card for DKxanthene 544 (NP0006681)

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Record Information

Version

2.0

Created at

2020-12-09 03:38:20 UTC

Updated at

2021-07-15 16:55:30 UTC

NP-MRD ID

NP0006681

Secondary Accession Numbers

None

Natural Product Identification

Common Name

DKxanthene 544

Provided By

NPAtlas

Description

DKxanthene 544 is found in Myxococcus and Myxococcus xanthus. It was first documented in 2006 (PMID: 17148609). Based on a literature review very few articles have been published on 2-{[(2E,4E,6E,8E,10E,12E,14E)-1-hydroxy-2,14-dimethyl-15-[(4R,5R)-5-methyl-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]pentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119063D          

 76 77  0  0  0  0            999 V2000
    6.3711    3.6191   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128    2.6421   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    2.7161   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    3.5993    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    3.0563    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326    2.7924    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207    2.0721    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    2.2406    1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    1.6222    1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516    1.2619    2.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878    0.7122    1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564    0.0083    2.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874   -0.2795    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6403   -1.2126    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4874   -2.0327    2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8269   -1.1211    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0048   -0.2046    0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8203   -2.1685    0.9770 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0765   -1.9422    0.1501 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.0214   -1.4244    1.1770 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.3520   -0.9850    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5057   -1.7173    0.6993 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3450    0.2822    0.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3534   -3.2492   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5992   -4.2749   -0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4507   -3.5265   -1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    1.5807   -1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8414    1.1885   -2.3360 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1044    1.1741   -1.5334 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8409    0.1431   -2.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584   -0.2699   -1.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8750    0.1629   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2020   -0.4417   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7062   -1.4459   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9293   -1.8685   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1736   -1.0858    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1158   -0.2120    0.5720 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0490   -0.4070   -3.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320   -0.3814   -2.4706 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6928   -0.8957   -3.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342    3.9083    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    3.2215   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    4.5719   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    1.9882   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    4.3293    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843    4.1838    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    1.7565   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    1.5526   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    2.7711    2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756    1.4905    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425    1.3864    3.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8310    1.0018    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8970    0.2548    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3289   -2.2626    3.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5789   -1.8348    3.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2013   -3.1078    2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7104   -3.0130    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8355   -1.1561   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1304   -2.1511    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5029   -0.5321    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5848   -2.7240    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3985   -1.2451    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0957   -4.2930   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354    0.9147   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988    1.5485   -3.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6329   -1.0061   -2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5083    0.9400   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2492   -1.9211   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5403   -2.6733   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0399   -1.1793    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9813    0.4840    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7807   -0.8210   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -0.3319   -3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -1.9411   -2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450   -1.0978   -4.3958 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 14 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
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 24 26  1  0  0  0  0
  2 27  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 28  1  0  0  0  0
 37 33  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  6  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 22 62  1  0  0  0  0
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 26 64  1  0  0  0  0
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 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
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 37 72  1  0  0  0  0
 39 73  1  1  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
M  END

     RDKit          3D

 76 77  0  0  0  0  0  0  0  0999 V2000
    6.3711    3.6191   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128    2.6421   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    2.7161   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    3.5993    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    3.0563    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326    2.7924    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207    2.0721    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    2.2406    1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    1.6222    1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516    1.2619    2.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878    0.7122    1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564    0.0083    2.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874   -0.2795    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6403   -1.2126    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4874   -2.0327    2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8269   -1.1211    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0048   -0.2046    0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8203   -2.1685    0.9770 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0765   -1.9422    0.1501 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.0214   -1.4244    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3520   -0.9850    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5057   -1.7173    0.6993 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3450    0.2822    0.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3534   -3.2492   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5992   -4.2749   -0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4507   -3.5265   -1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    1.5807   -1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8414    1.1885   -2.3360 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1044    1.1741   -1.5334 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8409    0.1431   -2.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584   -0.2699   -1.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8750    0.1629   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7062   -1.4459   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9293   -1.8685   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1736   -1.0858    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1158   -0.2120    0.5720 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0490   -0.4070   -3.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320   -0.3814   -2.4706 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6928   -0.8957   -3.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342    3.9083    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    3.2215   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    4.5719   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    1.9882   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    4.3293    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843    4.1838    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2013   -3.1078    2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0988    1.5485   -3.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6329   -1.0061   -2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2492   -1.9211   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5403   -2.6733   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0399   -1.1793    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9813    0.4840    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7807   -0.8210   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -0.3319   -3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -1.9411   -2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450   -1.0978   -4.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  2  0
 24 26  1  0
  2 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 30 38  1  0
 38 39  1  0
 39 40  1  0
 39 28  1  0
 37 33  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 18 58  1  0
 19 59  1  6
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  6
 31 67  1  0
 32 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 39 73  1  1
 40 74  1  0
 40 75  1  0
 40 76  1  0
M  END


  Mrv1652307012119063D          

 76 77  0  0  0  0            999 V2000
    6.3711    3.6191   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128    2.6421   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    2.7161   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    3.5993    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    3.0563    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326    2.7924    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207    2.0721    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    2.2406    1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    1.6222    1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516    1.2619    2.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878    0.7122    1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564    0.0083    2.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874   -0.2795    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6403   -1.2126    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4874   -2.0327    2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8269   -1.1211    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0048   -0.2046    0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8203   -2.1685    0.9770 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0765   -1.9422    0.1501 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.0214   -1.4244    1.1770 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.3520   -0.9850    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5057   -1.7173    0.6993 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3450    0.2822    0.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3534   -3.2492   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5992   -4.2749   -0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4507   -3.5265   -1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    1.5807   -1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8414    1.1885   -2.3360 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1044    1.1741   -1.5334 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8409    0.1431   -2.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584   -0.2699   -1.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8750    0.1629   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2020   -0.4417   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7062   -1.4459   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9293   -1.8685   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1736   -1.0858    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1158   -0.2120    0.5720 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0490   -0.4070   -3.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320   -0.3814   -2.4706 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6928   -0.8957   -3.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342    3.9083    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    3.2215   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    4.5719   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    1.9882   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    4.3293    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843    4.1838    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    1.7565   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    1.5526   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    2.7711    2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756    1.4905    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425    1.3864    3.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8310    1.0018    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941   -0.2820    3.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8970    0.2548    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3289   -2.2626    3.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5789   -1.8348    3.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2013   -3.1078    2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7104   -3.0130    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8355   -1.1561   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1304   -2.1511    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5029   -0.5321    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5848   -2.7240    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3985   -1.2451    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0957   -4.2930   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354    0.9147   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988    1.5485   -3.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6329   -1.0061   -2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5083    0.9400   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2492   -1.9211   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5403   -2.6733   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0399   -1.1793    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9813    0.4840    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7807   -0.8210   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -0.3319   -3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -1.9411   -2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450   -1.0978   -4.3958 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 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  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  2 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 28  1  0  0  0  0
 37 33  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  6  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  6  0  0  0
 31 67  1  0  0  0  0
 32 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
 36 71  1  0  0  0  0
 37 72  1  0  0  0  0
 39 73  1  1  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006681

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H36N4O5/c1-22(20-26-24(3)40-29(34-26)18-17-25-16-13-19-33-25)14-11-9-7-5-4-6-8-10-12-15-23(2)30(37)35-27(31(38)39)21-28(32)36/h4-20,24,26-27,33H,21H2,1-3H3,(H2,32,36)(H,35,37)(H,38,39)/b5-4+,8-6+,9-7+,12-10+,14-11+,18-17+,22-20+,23-15+/t24-,26-,27-/m1/s1

> <INCHI_KEY>
QGRNAHRIQLDWFF-XLLFCRELSA-N

> <FORMULA>
C31H36N4O5

> <MOLECULAR_WEIGHT>
544.652

> <EXACT_MASS>
544.268570275

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
65.47228575677588

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-carbamoyl-2-[(2E,4E,6E,8E,12E,14E)-2,14-dimethyl-15-[(4R,5R)-5-methyl-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]pentadeca-2,4,6,8,10,12,14-heptaenamido]propanoic acid

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
3.5133335880568897

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.444209401502672

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.010653399735897

> <JCHEM_PKA_STRONGEST_BASIC>
3.3195879260608736

> <JCHEM_POLAR_SURFACE_AREA>
146.86999999999998

> <JCHEM_REFRACTIVITY>
163.99199999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-carbamoyl-2-[(2E,4E,6E,8E,12E,14E)-2,14-dimethyl-15-[(4R,5R)-5-methyl-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]pentadeca-2,4,6,8,10,12,14-heptaenamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 77  0  0  0  0  0  0  0  0999 V2000
    6.3711    3.6191   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128    2.6421   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    2.7161   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    3.5993    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    3.0563    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326    2.7924    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207    2.0721    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    2.2406    1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    1.6222    1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516    1.2619    2.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878    0.7122    1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564    0.0083    2.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874   -0.2795    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6403   -1.2126    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4874   -2.0327    2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8269   -1.1211    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0048   -0.2046    0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8203   -2.1685    0.9770 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0765   -1.9422    0.1501 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.0214   -1.4244    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3520   -0.9850    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5057   -1.7173    0.6993 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3450    0.2822    0.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3534   -3.2492   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5992   -4.2749   -0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4507   -3.5265   -1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    1.5807   -1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8414    1.1885   -2.3360 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1044    1.1741   -1.5334 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8409    0.1431   -2.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584   -0.2699   -1.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8750    0.1629   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2020   -0.4417   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7062   -1.4459   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9293   -1.8685   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1736   -1.0858    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1158   -0.2120    0.5720 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0490   -0.4070   -3.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320   -0.3814   -2.4706 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6928   -0.8957   -3.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342    3.9083    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    3.2215   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    4.5719   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    1.9882   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    4.3293    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843    4.1838    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    1.7565   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    1.5526   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    2.7711    2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756    1.4905    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425    1.3864    3.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8310    1.0018    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941   -0.2820    3.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8970    0.2548    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3289   -2.2626    3.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5789   -1.8348    3.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2013   -3.1078    2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7104   -3.0130    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8355   -1.1561   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1304   -2.1511    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5029   -0.5321    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5848   -2.7240    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3985   -1.2451    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0957   -4.2930   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354    0.9147   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988    1.5485   -3.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6329   -1.0061   -2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5083    0.9400   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2492   -1.9211   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5403   -2.6733   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0399   -1.1793    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9813    0.4840    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7807   -0.8210   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -0.3319   -3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -1.9411   -2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450   -1.0978   -4.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  2  0
 24 26  1  0
  2 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 30 38  1  0
 38 39  1  0
 39 40  1  0
 39 28  1  0
 37 33  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 18 58  1  0
 19 59  1  6
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  6
 31 67  1  0
 32 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 39 73  1  1
 40 74  1  0
 40 75  1  0
 40 76  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       6.371   3.619  -0.737  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.313   2.642  -0.991  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.979   2.716  -0.505  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.381   3.599   0.317  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.890   3.056   0.430  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.033   2.792   0.534  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.421   2.072   0.468  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.193   2.241   1.479  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.492   1.622   1.329  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.352   1.262   2.272  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.588   0.712   1.827  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.556   0.008   2.305  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.687  -0.280   1.476  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.640  -1.213   1.743  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.487  -2.033   2.921  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.827  -1.121   0.863  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.005  -0.205   0.071  0.00  0.00           O+0
HETATM   18  N   UNK     0      -9.820  -2.168   0.977  0.00  0.00           N+0
HETATM   19  C   UNK     0     -11.076  -1.942   0.150  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.021  -1.424   1.177  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.352  -0.985   0.750  0.00  0.00           C+0
HETATM   22  N   UNK     0     -14.506  -1.717   0.699  0.00  0.00           N+0
HETATM   23  O   UNK     0     -13.345   0.282   0.404  0.00  0.00           O+0
HETATM   24  C   UNK     0     -11.353  -3.249  -0.443  0.00  0.00           C+0
HETATM   25  O   UNK     0     -10.599  -4.275  -0.263  0.00  0.00           O+0
HETATM   26  O   UNK     0     -12.451  -3.527  -1.267  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.635   1.581  -1.729  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.841   1.188  -2.336  0.00  0.00           C+0
HETATM   29  N   UNK     0       8.104   1.174  -1.533  0.00  0.00           N+0
HETATM   30  C   UNK     0       8.841   0.143  -2.086  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.158  -0.270  -1.661  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.875   0.163  -0.656  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.202  -0.442  -0.400  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.706  -1.446  -1.166  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.929  -1.869  -0.696  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.174  -1.086   0.398  0.00  0.00           C+0
HETATM   37  N   UNK     0      13.116  -0.212   0.572  0.00  0.00           N+0
HETATM   38  O   UNK     0       8.049  -0.407  -3.113  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.732  -0.381  -2.471  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.693  -0.896  -3.330  0.00  0.00           C+0
HETATM   41  H   UNK     0       6.634   3.908   0.263  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.275   3.221  -1.306  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.101   4.572  -1.287  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.241   1.988  -0.914  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.846   4.329   0.716  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.684   4.184   1.348  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.339   1.757  -0.512  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.636   1.553  -0.402  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.899   2.771   2.360  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.876   1.490   0.275  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.042   1.386   3.302  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.831   1.002   0.720  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.394  -0.282   3.358  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.897   0.255   0.590  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.329  -2.263   3.559  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.579  -1.835   3.504  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.201  -3.108   2.422  0.00  0.00           H+0
HETATM   58  H   UNK     0      -9.710  -3.013   1.480  0.00  0.00           H+0
HETATM   59  H   UNK     0     -10.835  -1.156  -0.568  0.00  0.00           H+0
HETATM   60  H   UNK     0     -12.130  -2.151   2.008  0.00  0.00           H+0
HETATM   61  H   UNK     0     -11.503  -0.532   1.708  0.00  0.00           H+0
HETATM   62  H   UNK     0     -14.585  -2.724   0.941  0.00  0.00           H+0
HETATM   63  H   UNK     0     -15.399  -1.245   0.374  0.00  0.00           H+0
HETATM   64  H   UNK     0     -13.096  -4.293  -1.018  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.735   0.915  -1.951  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.099   1.549  -3.349  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.633  -1.006  -2.295  0.00  0.00           H+0
HETATM   68  H   UNK     0      10.508   0.940  -0.036  0.00  0.00           H+0
HETATM   69  H   UNK     0      12.249  -1.921  -2.059  0.00  0.00           H+0
HETATM   70  H   UNK     0      14.540  -2.673  -1.167  0.00  0.00           H+0
HETATM   71  H   UNK     0      15.040  -1.179   1.028  0.00  0.00           H+0
HETATM   72  H   UNK     0      12.981   0.484   1.279  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.781  -0.821  -1.442  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.723  -0.332  -3.331  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.338  -1.941  -2.983  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.945  -1.098  -4.396  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   27                                                  
CONECT    3    2    4   44                                                  
CONECT    4    3    5   45                                                  
CONECT    5    4    6   46                                                  
CONECT    6    5    7   47                                                  
CONECT    7    6    8   48                                                  
CONECT    8    7    9   49                                                  
CONECT    9    8   10   50                                                  
CONECT   10    9   11   51                                                  
CONECT   11   10   12   52                                                  
CONECT   12   11   13   53                                                  
CONECT   13   12   14   54                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   55   56   57                                             
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   58                                                  
CONECT   19   18   20   24   59                                             
CONECT   20   19   21   60   61                                             
CONECT   21   20   22   23                                                  
CONECT   22   21   62   63                                                  
CONECT   23   21                                                            
CONECT   24   19   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   64                                                       
CONECT   27    2   28   65                                                  
CONECT   28   27   29   39   66                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32   67                                                  
CONECT   32   31   33   68                                                  
CONECT   33   32   34   37                                                  
CONECT   34   33   35   69                                                  
CONECT   35   34   36   70                                                  
CONECT   36   35   37   71                                                  
CONECT   37   36   33   72                                                  
CONECT   38   30   39                                                       
CONECT   39   38   40   28   73                                             
CONECT   40   39   74   75   76                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   39                                                            
CONECT   74   40                                                            
CONECT   75   40                                                            
CONECT   76   40                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  154    0
END

RDKit          3D

76 77  0  0  0  0  0  0  0  0999 V2000
    6.3711    3.6191   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128    2.6421   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    2.7161   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    3.5993    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    3.0563    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326    2.7924    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207    2.0721    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    2.2406    1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    1.6222    1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516    1.2619    2.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878    0.7122    1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564    0.0083    2.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874   -0.2795    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6403   -1.2126    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4874   -2.0327    2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8269   -1.1211    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0048   -0.2046    0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8203   -2.1685    0.9770 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0765   -1.9422    0.1501 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.0214   -1.4244    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3520   -0.9850    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5057   -1.7173    0.6993 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3450    0.2822    0.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3534   -3.2492   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5992   -4.2749   -0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4507   -3.5265   -1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    1.5807   -1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8414    1.1885   -2.3360 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1044    1.1741   -1.5334 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8409    0.1431   -2.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584   -0.2699   -1.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8750    0.1629   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2020   -0.4417   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7062   -1.4459   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9293   -1.8685   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1736   -1.0858    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1158   -0.2120    0.5720 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0490   -0.4070   -3.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320   -0.3814   -2.4706 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6928   -0.8957   -3.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342    3.9083    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    3.2215   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    4.5719   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    1.9882   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    4.3293    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843    4.1838    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    1.7565   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    1.5526   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    2.7711    2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756    1.4905    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425    1.3864    3.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8310    1.0018    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941   -0.2820    3.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8970    0.2548    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3289   -2.2626    3.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5789   -1.8348    3.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2013   -3.1078    2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7104   -3.0130    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8355   -1.1561   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1304   -2.1511    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5029   -0.5321    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5848   -2.7240    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3985   -1.2451    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0957   -4.2930   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354    0.9147   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988    1.5485   -3.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6329   -1.0061   -2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5083    0.9400   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2492   -1.9211   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5403   -2.6733   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0399   -1.1793    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9813    0.4840    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7807   -0.8210   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -0.3319   -3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -1.9411   -2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450   -1.0978   -4.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
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 24 26  1  0
  2 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
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 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 30 38  1  0
 38 39  1  0
 39 40  1  0
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 37 33  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
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 15 55  1  0
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 40 74  1  0
 40 75  1  0
 40 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-{[(2E,4E,6E,8E,10E,12E,14E)-1-hydroxy-2,14-dimethyl-15-[(4R,5R)-5-methyl-2-[(e)-2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]pentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoate	Generator

Chemical Formula

C₃₁H₃₆N₄O₅

Average Mass

544.6520 Da

Monoisotopic Mass

544.26857 Da

IUPAC Name

(2R)-3-carbamoyl-2-[(2E,4E,6E,8E,12E,14E)-2,14-dimethyl-15-[(4R,5R)-5-methyl-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]pentadeca-2,4,6,8,10,12,14-heptaenamido]propanoic acid

Traditional Name

(2R)-3-carbamoyl-2-[(2E,4E,6E,8E,12E,14E)-2,14-dimethyl-15-[(4R,5R)-5-methyl-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]pentadeca-2,4,6,8,10,12,14-heptaenamido]propanoic acid

CAS Registry Number

Not Available

SMILES

C[C@H]1OC(\C=C\C2=CC=CN2)=N[C@@H]1\C=C(/C)\C=C\C=C\C=C\C=C\C=C\C=C(/C)C(=O)NC(CC(N)=O)C(O)=O

InChI Identifier

InChI=1S/C31H36N4O5/c1-22(20-26-24(3)40-29(34-26)18-17-25-16-13-19-33-25)14-11-9-7-5-4-6-8-10-12-15-23(2)30(37)35-27(31(38)39)21-28(32)36/h4-20,24,26-27,33H,21H2,1-3H3,(H2,32,36)(H,35,37)(H,38,39)/b5-4+,8-6+,9-7+,12-10+,14-11+,18-17+,22-20+,23-15+/t24-,26-,27?/m1/s1

InChI Key

QGRNAHRIQLDWFF-XLLFCRELSA-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
Myxococcus	NPAtlas	17148609
Myxococcus xanthus	LOTUS Database	35616633

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	5.71	ALOGPS
logP	3.51	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.01	ChemAxon
pKa (Strongest Basic)	3.32	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.87 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	163.99 m³·mol⁻¹	ChemAxon
Polarizability	65.47 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA007303

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439930

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585142

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Meiser P, Bode HB, Muller R: The unique DKxanthene secondary metabolite family from the myxobacterium Myxococcus xanthus is required for developmental sporulation. Proc Natl Acad Sci U S A. 2006 Dec 12;103(50):19128-33. doi: 10.1073/pnas.0606039103. Epub 2006 Dec 5. [PubMed:17148609 ]

Showing NP-Card for DKxanthene 544 (NP0006681)

MOL for NP0006681 (DKxanthene 544)

3D MOL for NP0006681 (DKxanthene 544)

3D SDF for NP0006681 (DKxanthene 544)

3D-SDF for NP0006681 (DKxanthene 544)

PDB for NP0006681 (DKxanthene 544)

3D PDB for NP0006681 (DKxanthene 544)

SMILES for NP0006681 (DKxanthene 544)

INCHI for NP0006681 (DKxanthene 544)

Structure for NP0006681 (DKxanthene 544)

3D Structure for NP0006681 (DKxanthene 544)