NP-MRD: Showing NP-Card for n-(1-hydroxy-2-oxoazepan-3-yl)-3-{[2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyldodecanimidic acid (NP0241547)

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Record Information

Version

2.0

Created at

2022-09-07 01:39:10 UTC

Updated at

2022-09-07 01:39:10 UTC

NP-MRD ID

NP0241547

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1-hydroxy-2-oxoazepan-3-yl)-3-{[2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyldodecanimidic acid

Description

Nocobactin NA belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating. n-(1-hydroxy-2-oxoazepan-3-yl)-3-{[2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyldodecanimidic acid was first documented in 2005 (PMID: 15796187). Based on a literature review a small amount of articles have been published on Nocobactin NA (PMID: 33318622) (PMID: 32474645) (PMID: 21097631).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203392D          

 53 55  0  0  0  0            999 V2000
   -3.1009    1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906    1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741    1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637    2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472    2.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632    2.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797    2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    3.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066    3.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169    3.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    3.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376    5.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    4.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9831    3.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2893    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1058    2.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4120    1.8480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017    1.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2285    1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7389    2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5347    0.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3706    5.0302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872    4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934    4.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975    5.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4731    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1587    6.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    7.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4926    8.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5245    8.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543    9.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523    8.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205    8.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5219    5.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9807    4.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210    5.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    5.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    4.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673    4.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932    3.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    3.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804    4.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    4.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507    5.4065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    6.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    5.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204    5.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 14  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 27 38  2  0  0  0  0
 38 39  1  0  0  0  0
 10 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  4  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 45 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END

     RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
    4.7808    1.0113   -6.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9459    1.2139   -5.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    1.6104   -4.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197    0.5084   -3.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818    0.7657   -2.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5061    1.0385   -1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -0.0385   -0.9903 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1849   -0.0108    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363    0.6998    0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -0.4612    2.2134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8155    0.7047    3.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    1.6434    3.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944    2.8090    4.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    2.6693    5.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355    1.9027    6.1691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    0.6335    6.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4410    2.4519    6.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5475    1.6635    6.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6173    3.6600    6.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401   -1.3238    2.8239 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2907   -2.2120    4.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059   -3.0448    4.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8378    3.7934   -4.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    4.1403   -3.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3885    3.7348   -2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    5.2549   -3.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    4.5636   -2.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768    3.1913   -1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8655    2.6480   -3.1207 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 38  2  0
 38 39  1  0
 38 37  1  0
 37 29  1  0
 29 28  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 10 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 28 27  1  0
 35 30  1  0
 52 45  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  0
  8 70  1  0
  9 71  1  0
  9 72  1  0
 10 73  1  6
 14 74  1  6
 15 75  1  0
 15 76  1  0
 16 77  1  0
 16 78  1  0
 17 79  1  0
 17 80  1  0
 18 81  1  0
 18 82  1  0
 20 83  1  0
 22 84  1  0
 22 85  1  0
 22 86  1  0
 26 87  1  0
 39 93  1  0
 39 94  1  0
 39 95  1  0
 31 88  1  0
 32 89  1  0
 33 90  1  0
 34 91  1  0
 36 92  1  0
 40 96  1  6
 41 97  1  0
 41 98  1  0
 41 99  1  0
 43100  1  0
 45101  1  6
 46102  1  0
 46103  1  0
 47104  1  0
 47105  1  0
 48106  1  0
 48107  1  0
 49108  1  0
 49109  1  0
 51110  1  0
M  END


  Mrv1652309072203392D          

 53 55  0  0  0  0            999 V2000
   -3.1009    1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906    1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741    1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637    2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472    2.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632    2.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797    2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    3.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066    3.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169    3.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    3.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376    5.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    4.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9831    3.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2893    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1058    2.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4120    1.8480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017    1.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2285    1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7389    2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5347    0.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3706    5.0302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872    4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934    4.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975    5.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4731    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1587    6.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    7.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4926    8.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5245    8.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543    9.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523    8.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205    8.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    7.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8070    6.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5219    5.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9807    4.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210    5.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    5.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    4.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673    4.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932    3.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    3.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804    4.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    4.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507    5.4065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    6.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    5.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204    5.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 14  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 27 38  2  0  0  0  0
 38 39  1  0  0  0  0
 10 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  4  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 45 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0241547

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)N=C(O)C1=C(C)OC(=N1)C1=CC=CC=C1O)C(C)C(O)=NC1CCCCN(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H57N5O10/c1-5-6-7-8-9-10-11-22-32(25(2)34(46)39-29-19-14-17-24-43(51)37(29)48)53-38(49)30(20-15-16-23-42(50)27(4)44)40-35(47)33-26(3)52-36(41-33)28-18-12-13-21-31(28)45/h12-13,18,21,25,29-30,32,45,50-51H,5-11,14-17,19-20,22-24H2,1-4H3,(H,39,46)(H,40,47)

> <INCHI_KEY>
TUZBABROGPEBNJ-UHFFFAOYSA-N

> <FORMULA>
C38H57N5O10

> <MOLECULAR_WEIGHT>
743.899

> <EXACT_MASS>
743.410543055

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
80.57152212015171

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-hydroxy-2-oxoazepan-3-yl)-3-{[2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methyldodecanimidic acid

> <JCHEM_LOGP>
6.491335486999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.615344051506626

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.943206163619715

> <JCHEM_PKA_STRONGEST_BASIC>
1.4252686516640616

> <JCHEM_POLAR_SURFACE_AREA>
218.81999999999996

> <JCHEM_REFRACTIVITY>
207.19690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-hydroxy-2-oxoazepan-3-yl)-3-{[2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methyldodecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.788   2.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.836   3.450   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.312   3.230   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.359   4.440   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.835   4.220   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.118   5.430   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.642   5.210   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.595   6.420   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.119   6.200   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.072   7.410   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.596   7.190   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.548   8.400   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.977   9.830   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.073   8.180   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.644   6.750   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.168   6.530   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.740   5.100   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.264   4.880   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      13.836   3.450   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      12.883   2.240   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      15.360   3.230   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.313   4.440   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.932   1.800   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      10.025   9.390   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      11.549   9.170   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.121   7.740   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.502  10.380   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      12.083  11.862   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      13.363  12.718   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.422  14.257   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.120  15.078   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.179  16.617   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.541  17.335   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.844  16.514   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.785  14.975   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.088  14.154   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      14.573  11.765   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.041  10.320   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.897   9.040   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.500   8.840   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.453  10.050   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.976   9.060   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.404  10.490   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0       2.023   7.850   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       0.499   8.070   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.361   6.792   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.896   6.667   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.950   7.790   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.730   9.314   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      -1.401  10.092   0.000  0.00  0.00           N+0
HETATM   51  O   UNK     0      -1.526  11.627   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.036   9.538   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.158  10.593   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   40                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   14   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35                                                            
CONECT   37   29   38                                                       
CONECT   38   37   27   39                                                  
CONECT   39   38                                                            
CONECT   40   10   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   45   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

View in JSmol

Synonyms

Value	Source
Nocobactins	MeSH

Chemical Formula

C₃₈H₅₇N₅O₁₀

Average Mass

743.8990 Da

Monoisotopic Mass

743.41054 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)N=C(O)C1=C(C)OC(=N1)C1=CC=CC=C1O)C(C)C(O)=NC1CCCCN(O)C1=O

InChI Identifier

InChI=1S/C38H57N5O10/c1-5-6-7-8-9-10-11-22-32(25(2)34(46)39-29-19-14-17-24-43(51)37(29)48)53-38(49)30(20-15-16-23-42(50)27(4)44)40-35(47)33-26(3)52-36(41-33)28-18-12-13-21-31(28)45/h12-13,18,21,25,29-30,32,45,50-51H,5-11,14-17,19-20,22-24H2,1-4H3,(H,39,46)(H,40,47)

InChI Key

TUZBABROGPEBNJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Depsipeptides

Alternative Parents

Substituents

Depsipeptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Phenyl-1,3-oxazole
Alpha-amino acid or derivatives
2-heteroaryl carboxamide
Caprolactam
2,4,5-trisubstituted 1,3-oxazole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Azepane
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Heteroaromatic compound
Acetohydroxamic acid
Acetamide
Oxazole
Azole
Secondary carboxylic acid amide
Lactam
Hydroxamic acid
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

136180061

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Arai MA, Ebihara I, Makita Y, Hara Y, Yaguchi T, Ishibashi M: Isolation of nocobactin NAs as Notch signal inhibitors from Nocardia farcinica, a possibility of invasive evolution. J Antibiot (Tokyo). 2021 Apr;74(4):255-259. doi: 10.1038/s41429-020-00393-z. Epub 2020 Dec 14. [PubMed:33318622 ]
Pan L, Chen J, Ren S, Shen H, Rong B, Liu W, Yang Z: Complete genome sequence of Mycobacterium Mya-zh01, an endophytic bacterium, promotes plant growth and seed germination isolated from flower stalk of Doritaenopsis. Arch Microbiol. 2020 Sep;202(7):1965-1976. doi: 10.1007/s00203-020-01924-w. Epub 2020 May 30. [PubMed:32474645 ]
Hoshino Y, Chiba K, Ishino K, Fukai T, Igarashi Y, Yazawa K, Mikami Y, Ishikawa J: Identification of nocobactin NA biosynthetic gene clusters in Nocardia farcinica. J Bacteriol. 2011 Jan;193(2):441-8. doi: 10.1128/JB.00897-10. Epub 2010 Nov 19. [PubMed:21097631 ]
Sakagami H, Ishihara M, Hoshino Y, Ishikawa J, Mikami Y, Fukai T: Cytotoxicity of nocobactins NA-a, NA-b and their ferric complexes assessed by semiempirical molecular orbital method. In Vivo. 2005 Jan-Feb;19(1):277-82. [PubMed:15796187 ]
LOTUS database [Link]

Showing NP-Card for n-(1-hydroxy-2-oxoazepan-3-yl)-3-{[2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyldodecanimidic acid (NP0241547)

MOL for NP0241547 (n-(1-hydroxy-2-oxoazepan-3-yl)-3-{[2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyldodecanimidic acid)

3D MOL for NP0241547 (n-(1-hydroxy-2-oxoazepan-3-yl)-3-{[2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyldodecanimidic acid)

3D SDF for NP0241547 (n-(1-hydroxy-2-oxoazepan-3-yl)-3-{[2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyldodecanimidic acid)

3D-SDF for NP0241547 (n-(1-hydroxy-2-oxoazepan-3-yl)-3-{[2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyldodecanimidic acid)

PDB for NP0241547 (n-(1-hydroxy-2-oxoazepan-3-yl)-3-{[2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyldodecanimidic acid)

3D PDB for NP0241547 (n-(1-hydroxy-2-oxoazepan-3-yl)-3-{[2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyldodecanimidic acid)

SMILES for NP0241547 (n-(1-hydroxy-2-oxoazepan-3-yl)-3-{[2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyldodecanimidic acid)

INCHI for NP0241547 (n-(1-hydroxy-2-oxoazepan-3-yl)-3-{[2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyldodecanimidic acid)

Structure for NP0241547 (n-(1-hydroxy-2-oxoazepan-3-yl)-3-{[2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyldodecanimidic acid)

3D Structure for NP0241547 (n-(1-hydroxy-2-oxoazepan-3-yl)-3-{[2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyldodecanimidic acid)