NP-MRD: Showing NP-Card for Oxachelin (NP0006744)

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Record Information

Version

2.0

Created at

2020-12-09 03:41:02 UTC

Updated at

2021-07-15 16:55:40 UTC

NP-MRD ID

NP0006744

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Oxachelin

Provided By

NPAtlas

Description

Oxachelin belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Oxachelin is found in Streptomyces. Oxachelin was first documented in 2006 (PMID: 17191682). Based on a literature review very few articles have been published on Oxachelin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119073D          

 82 84  0  0  0  0            999 V2000
    2.7017    3.4792    2.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    4.3710    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    4.9683    0.4089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    5.9291   -0.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    4.5507    0.5577 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3192    3.4220   -0.4373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1011    2.8955   -0.4015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1526    1.7980   -1.4875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2277    0.7536   -1.1762 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.5708   -1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    1.3776   -2.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865   -0.6090   -1.2143 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2103   -1.9026   -1.6434 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9130   -2.9768   -1.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   -0.5283   -1.6905 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -0.3332   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509   -0.2321    0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -0.2486   -1.2279 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2259   -1.4450   -1.9608 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3509   -1.8178   -1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4591   -1.0931   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4156   -1.2600    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3681   -0.4135    2.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2567   -0.5772    3.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2071   -1.5736    3.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2534   -2.3972    2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3526   -2.2473    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195   -3.1449   -0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -0.1670   -0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031    1.2473   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316    0.0030   -1.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888    2.1476   -1.7802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9338    1.6418   -1.9146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2688    0.8283   -0.6994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6580    0.2897   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5220    0.5743   -1.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9636   -0.6086    0.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2798   -1.1746    0.4524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8722   -1.0619    1.8126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2934   -2.0525    2.8030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4401   -3.4746    2.3053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8442   -3.5770    0.9936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9935   -4.5745    0.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1609   -2.5995    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3436   -2.9239   -1.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449    4.7415    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    5.6559   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    5.3722    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155    4.1481    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    2.5847   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    3.7012   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    2.4513    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    3.7256   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    2.3451   -2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865    0.0383   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114   -0.5053   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -1.9418   -2.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -1.9455   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748   -3.7109   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130   -0.6218   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319    0.6970   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5487   -2.3099   -1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -1.1571   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6285    0.3702    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2606    0.0553    4.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -1.6928    3.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0052   -3.1624    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387   -3.2594   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    3.1790   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6154    2.5456   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0796    1.0834   -2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -0.0683   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094    1.4671    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2825   -0.8966    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9716   -0.6476   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6776   -0.0458    2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9614   -1.1977    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2261   -1.8237    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8271   -1.9820    3.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4942   -3.8066    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8442   -4.1192    2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4031   -5.1010   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 21 29  2  0  0  0  0
  8 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 29 18  1  0  0  0  0
 44 38  1  0  0  0  0
 27 22  1  0  0  0  0
  2 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  6  0  0  0
  9 55  1  0  0  0  0
 12 56  1  1  0  0  0
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M  END

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
    2.7017    3.4792    2.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    4.3710    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    4.9683    0.4089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    5.9291   -0.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    4.5507    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    3.4220   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    2.8955   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    1.7980   -1.4875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2277    0.7536   -1.1762 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.5708   -1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    1.3776   -2.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865   -0.6090   -1.2143 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2103   -1.9026   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -2.9768   -1.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   -0.5283   -1.6905 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -0.3332   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509   -0.2321    0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -0.2486   -1.2279 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2259   -1.4450   -1.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3509   -1.8178   -1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4591   -1.0931   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4156   -1.2600    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3681   -0.4135    2.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2567   -0.5772    3.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2071   -1.5736    3.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5195   -3.1449   -0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -0.1670   -0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5888    2.1476   -1.7802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9338    1.6418   -1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2688    0.8283   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3436   -2.9239   -1.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4130   -0.6218   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319    0.6970   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5487   -2.3099   -1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -1.1571   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6285    0.3702    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2606    0.0553    4.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -1.6928    3.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0052   -3.1624    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387   -3.2594   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    3.1790   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6154    2.5456   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0796    1.0834   -2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -0.0683   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094    1.4671    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2825   -0.8966    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9716   -0.6476   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6776   -0.0458    2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9614   -1.1977    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2261   -1.8237    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8271   -1.9820    3.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4942   -3.8066    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8442   -4.1192    2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4031   -5.1010   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 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
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 21 29  2  0
  8 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 29 18  1  0
 44 38  1  0
 27 22  1  0
  2 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  6
  9 55  1  0
 12 56  1  1
 13 57  1  0
 13 58  1  0
 14 59  1  0
 15 60  1  0
 18 61  1  6
 19 62  1  0
 19 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 28 68  1  0
 32 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 37 74  1  0
 38 75  1  6
 39 76  1  0
 39 77  1  0
 40 78  1  0
 40 79  1  0
 41 80  1  0
 41 81  1  0
 43 82  1  0
M  END


  Mrv1652307012119073D          

 82 84  0  0  0  0            999 V2000
    2.7017    3.4792    2.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    4.3710    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    4.9683    0.4089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    5.9291   -0.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    4.5507    0.5577 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3192    3.4220   -0.4373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1011    2.8955   -0.4015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1526    1.7980   -1.4875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2277    0.7536   -1.1762 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.5708   -1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    1.3776   -2.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865   -0.6090   -1.2143 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2103   -1.9026   -1.6434 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9130   -2.9768   -1.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   -0.5283   -1.6905 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -0.3332   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509   -0.2321    0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -0.2486   -1.2279 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2259   -1.4450   -1.9608 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3509   -1.8178   -1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4591   -1.0931   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4156   -1.2600    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3681   -0.4135    2.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2567   -0.5772    3.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2071   -1.5736    3.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2534   -2.3972    2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3526   -2.2473    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195   -3.1449   -0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -0.1670   -0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031    1.2473   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316    0.0030   -1.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888    2.1476   -1.7802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9338    1.6418   -1.9146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2688    0.8283   -0.6994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6580    0.2897   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5220    0.5743   -1.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9636   -0.6086    0.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2798   -1.1746    0.4524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8722   -1.0619    1.8126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2934   -2.0525    2.8030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4401   -3.4746    2.3053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8442   -3.5770    0.9936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9935   -4.5745    0.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1609   -2.5995    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3436   -2.9239   -1.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449    4.7415    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    5.6559   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    5.3722    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155    4.1481    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    2.5847   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    3.7012   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    2.4513    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    3.7256   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    2.3451   -2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865    0.0383   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114   -0.5053   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -1.9418   -2.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -1.9455   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748   -3.7109   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130   -0.6218   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319    0.6970   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5487   -2.3099   -1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -1.1571   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6285    0.3702    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2606    0.0553    4.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -1.6928    3.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0052   -3.1624    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387   -3.2594   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    3.1790   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6154    2.5456   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0796    1.0834   -2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -0.0683   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094    1.4671    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2825   -0.8966    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9716   -0.6476   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6776   -0.0458    2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9614   -1.1977    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2261   -1.8237    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8271   -1.9820    3.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4942   -3.8066    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8442   -4.1192    2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4031   -5.1010   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 21 29  2  0  0  0  0
  8 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 29 18  1  0  0  0  0
 44 38  1  0  0  0  0
 27 22  1  0  0  0  0
  2 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  6  0  0  0
  9 55  1  0  0  0  0
 12 56  1  1  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 60  1  0  0  0  0
 18 61  1  6  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 28 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 37 74  1  0  0  0  0
 38 75  1  6  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
 40 78  1  0  0  0  0
 40 79  1  0  0  0  0
 41 80  1  0  0  0  0
 41 81  1  0  0  0  0
 43 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006744

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]1([H])N=C(OC1([H])[H])C1=C([H])C([H])=C([H])C([H])=C1O[H])C([H])([H])O[H])C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])[C@@]1([H])C(=O)N(O[H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H37N7O11/c35-13-19(31-25(41)20-14-45-26(32-20)16-5-1-2-8-21(16)37)24(40)30-17(6-3-11-33(43)15-36)23(39)28-10-9-22(38)29-18-7-4-12-34(44)27(18)42/h1-2,5,8,15,17-20,35,37,43-44H,3-4,6-7,9-14H2,(H,28,39)(H,29,38)(H,30,40)(H,31,41)/t17-,18-,19-,20+/m1/s1

> <INCHI_KEY>
SHCDDOATCRSWRH-UHFFFAOYSA-N

> <FORMULA>
C27H37N7O11

> <MOLECULAR_WEIGHT>
635.631

> <EXACT_MASS>
635.255105039

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
63.665666203571085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-(2-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl)-2-[(2R)-3-hydroxy-2-{[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}propanamido]-5-(N-hydroxyformamido)pentanamide

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-3.0268563876666654

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.699302635309085

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.068817555325149

> <JCHEM_PKA_STRONGEST_BASIC>
0.2833443068801488

> <JCHEM_POLAR_SURFACE_AREA>
259.53000000000003

> <JCHEM_REFRACTIVITY>
152.7916

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-(2-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl)-2-[(2R)-3-hydroxy-2-{[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}propanamido]-5-(N-hydroxyformamido)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
    2.7017    3.4792    2.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    4.3710    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    4.9683    0.4089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    5.9291   -0.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    4.5507    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    3.4220   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    2.8955   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    1.7980   -1.4875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2277    0.7536   -1.1762 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.5708   -1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    1.3776   -2.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865   -0.6090   -1.2143 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2103   -1.9026   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -2.9768   -1.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   -0.5283   -1.6905 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -0.3332   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509   -0.2321    0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -0.2486   -1.2279 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2259   -1.4450   -1.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3509   -1.8178   -1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4591   -1.0931   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4156   -1.2600    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3681   -0.4135    2.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2567   -0.5772    3.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2071   -1.5736    3.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2534   -2.3972    2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3526   -2.2473    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195   -3.1449   -0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -0.1670   -0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031    1.2473   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316    0.0030   -1.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888    2.1476   -1.7802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9338    1.6418   -1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2688    0.8283   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6580    0.2897   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5220    0.5743   -1.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9636   -0.6086    0.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2798   -1.1746    0.4524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8722   -1.0619    1.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2934   -2.0525    2.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4401   -3.4746    2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8442   -3.5770    0.9936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9935   -4.5745    0.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1609   -2.5995    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3436   -2.9239   -1.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449    4.7415    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    5.6559   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    5.3722    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155    4.1481    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    2.5847   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    3.7012   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    2.4513    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    3.7256   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    2.3451   -2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865    0.0383   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114   -0.5053   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -1.9418   -2.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -1.9455   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748   -3.7109   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130   -0.6218   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319    0.6970   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5487   -2.3099   -1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -1.1571   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6285    0.3702    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2606    0.0553    4.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -1.6928    3.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0052   -3.1624    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387   -3.2594   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    3.1790   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6154    2.5456   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0796    1.0834   -2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -0.0683   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094    1.4671    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2825   -0.8966    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9716   -0.6476   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6776   -0.0458    2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9614   -1.1977    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2261   -1.8237    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8271   -1.9820    3.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4942   -3.8066    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8442   -4.1192    2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4031   -5.1010   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 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
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 21 29  2  0
  8 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 29 18  1  0
 44 38  1  0
 27 22  1  0
  2 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  6
  9 55  1  0
 12 56  1  1
 13 57  1  0
 13 58  1  0
 14 59  1  0
 15 60  1  0
 18 61  1  6
 19 62  1  0
 19 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 28 68  1  0
 32 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 37 74  1  0
 38 75  1  6
 39 76  1  0
 39 77  1  0
 40 78  1  0
 40 79  1  0
 41 80  1  0
 41 81  1  0
 43 82  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  O   UNK     0       2.702   3.479   2.026  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.913   4.371   1.183  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.900   4.968   0.409  0.00  0.00           N+0
HETATM    4  O   UNK     0       2.196   5.929  -0.479  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.529   4.551   0.558  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.319   3.422  -0.437  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.101   2.896  -0.402  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.153   1.798  -1.488  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.228   0.754  -1.176  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.073   0.571  -1.698  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.525   1.378  -2.531  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.887  -0.609  -1.214  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.210  -1.903  -1.643  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.913  -2.977  -1.127  0.00  0.00           O+0
HETATM   15  N   UNK     0       3.257  -0.528  -1.690  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.325  -0.333  -0.786  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.051  -0.232   0.441  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.716  -0.249  -1.228  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.226  -1.445  -1.961  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.351  -1.818  -1.195  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.459  -1.093  -0.040  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.416  -1.260   1.037  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.368  -0.414   2.160  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.257  -0.577   3.188  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.207  -1.574   3.131  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.253  -2.397   2.037  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.353  -2.247   0.973  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.520  -3.145  -0.054  0.00  0.00           O+0
HETATM   29  N   UNK     0       6.535  -0.167  -0.011  0.00  0.00           N+0
HETATM   30  C   UNK     0      -2.503   1.247  -1.647  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.632   0.003  -1.651  0.00  0.00           O+0
HETATM   32  N   UNK     0      -3.589   2.148  -1.780  0.00  0.00           N+0
HETATM   33  C   UNK     0      -4.934   1.642  -1.915  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.269   0.828  -0.699  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.658   0.290  -0.694  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.522   0.574  -1.527  0.00  0.00           O+0
HETATM   37  N   UNK     0      -6.964  -0.609   0.360  0.00  0.00           N+0
HETATM   38  C   UNK     0      -8.280  -1.175   0.452  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.872  -1.062   1.813  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.293  -2.053   2.803  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.440  -3.475   2.305  0.00  0.00           C+0
HETATM   42  N   UNK     0      -7.844  -3.577   0.994  0.00  0.00           N+0
HETATM   43  O   UNK     0      -6.994  -4.574   0.651  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.161  -2.599   0.024  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.344  -2.924  -1.204  0.00  0.00           O+0
HETATM   46  H   UNK     0       3.945   4.742   1.004  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.840   5.656  -1.156  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.124   5.372   0.249  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.316   4.148   1.573  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.020   2.585  -0.156  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.550   3.701  -1.471  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.371   2.451   0.582  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.777   3.726  -0.679  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.778   2.345  -2.395  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.587   0.038  -0.463  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.911  -0.505  -0.111  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.225  -1.942  -2.743  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.164  -1.946  -1.299  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.275  -3.711  -0.883  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.413  -0.622  -2.722  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.832   0.697  -1.815  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.549  -2.310  -1.989  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.559  -1.157  -2.999  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.628   0.370   2.218  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.261   0.055   4.084  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.911  -1.693   3.965  0.00  0.00           H+0
HETATM   67  H   UNK     0      11.005  -3.162   2.025  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.039  -3.259  -0.896  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.377   3.179  -1.779  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.615   2.546  -1.967  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.080   1.083  -2.865  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.617  -0.068  -0.683  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.109   1.467   0.196  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.282  -0.897   1.101  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.972  -0.648  -0.272  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.678  -0.046   2.268  0.00  0.00           H+0
HETATM   77  H   UNK     0      -9.961  -1.198   1.812  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.226  -1.824   3.001  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.827  -1.982   3.769  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.494  -3.807   2.344  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.844  -4.119   2.984  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.403  -5.101  -0.100  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   47                                                       
CONECT    5    3    6   48   49                                             
CONECT    6    5    7   50   51                                             
CONECT    7    6    8   52   53                                             
CONECT    8    7    9   30   54                                             
CONECT    9    8   10   55                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15   56                                             
CONECT   13   12   14   57   58                                             
CONECT   14   13   59                                                       
CONECT   15   12   16   60                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   29   61                                             
CONECT   19   18   20   62   63                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   64                                                  
CONECT   24   23   25   65                                                  
CONECT   25   24   26   66                                                  
CONECT   26   25   27   67                                                  
CONECT   27   26   28   22                                                  
CONECT   28   27   68                                                       
CONECT   29   21   18                                                       
CONECT   30    8   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   69                                                  
CONECT   33   32   34   70   71                                             
CONECT   34   33   35   72   73                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   74                                                  
CONECT   38   37   39   44   75                                             
CONECT   39   38   40   76   77                                             
CONECT   40   39   41   78   79                                             
CONECT   41   40   42   80   81                                             
CONECT   42   41   43   44                                                  
CONECT   43   42   82                                                       
CONECT   44   42   45   38                                                  
CONECT   45   44                                                            
CONECT   46    2                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   37                                                            
CONECT   75   38                                                            
CONECT   76   39                                                            
CONECT   77   39                                                            
CONECT   78   40                                                            
CONECT   79   40                                                            
CONECT   80   41                                                            
CONECT   81   41                                                            
CONECT   82   43                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  168    0
END

RDKit          3D

82 84  0  0  0  0  0  0  0  0999 V2000
    2.7017    3.4792    2.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    4.3710    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    4.9683    0.4089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    5.9291   -0.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    4.5507    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    3.4220   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    2.8955   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    1.7980   -1.4875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2277    0.7536   -1.1762 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.5708   -1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    1.3776   -2.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865   -0.6090   -1.2143 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2103   -1.9026   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -2.9768   -1.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   -0.5283   -1.6905 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -0.3332   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509   -0.2321    0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -0.2486   -1.2279 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2259   -1.4450   -1.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3509   -1.8178   -1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4591   -1.0931   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4156   -1.2600    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3681   -0.4135    2.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2567   -0.5772    3.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2071   -1.5736    3.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2534   -2.3972    2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3526   -2.2473    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195   -3.1449   -0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -0.1670   -0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031    1.2473   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316    0.0030   -1.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888    2.1476   -1.7802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9338    1.6418   -1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2688    0.8283   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6580    0.2897   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5220    0.5743   -1.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9636   -0.6086    0.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2798   -1.1746    0.4524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8722   -1.0619    1.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2934   -2.0525    2.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4401   -3.4746    2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8442   -3.5770    0.9936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9935   -4.5745    0.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1609   -2.5995    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3436   -2.9239   -1.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449    4.7415    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    5.6559   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    5.3722    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155    4.1481    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    2.5847   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    3.7012   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    2.4513    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    3.7256   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    2.3451   -2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865    0.0383   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114   -0.5053   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -1.9418   -2.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -1.9455   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748   -3.7109   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130   -0.6218   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319    0.6970   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5487   -2.3099   -1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -1.1571   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6285    0.3702    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2606    0.0553    4.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -1.6928    3.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0052   -3.1624    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387   -3.2594   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    3.1790   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6154    2.5456   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0796    1.0834   -2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -0.0683   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094    1.4671    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2825   -0.8966    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9716   -0.6476   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6776   -0.0458    2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9614   -1.1977    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2261   -1.8237    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8271   -1.9820    3.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4942   -3.8066    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8442   -4.1192    2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4031   -5.1010   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
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 27 28  1  0
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  8 30  1  0
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 32 33  1  0
 33 34  1  0
 34 35  1  0
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 37 38  1  0
 38 39  1  0
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 27 22  1  0
  2 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
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  8 54  1  6
  9 55  1  0
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 43 82  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-{[1,3-dihydroxy-2-({hydroxy[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)propylidene]amino}-N-{2-[(1-hydroxy-2-oxopiperidin-3-yl)-C-hydroxycarbonimidoyl]ethyl}-5-(N-hydroxyformamido)pentanimidate	Generator

Chemical Formula

C₂₇H₃₇N₇O₁₁

Average Mass

635.6310 Da

Monoisotopic Mass

635.25511 Da

IUPAC Name

(2R)-N-(2-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl)-2-[(2R)-3-hydroxy-2-{[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}propanamido]-5-(N-hydroxyformamido)pentanamide

Traditional Name

(2R)-N-(2-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl)-2-[(2R)-3-hydroxy-2-{[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}propanamido]-5-(N-hydroxyformamido)pentanamide

CAS Registry Number

Not Available

SMILES

OCC(NC(=O)C1COC(=N1)C1=CC=CC=C1O)C(=O)NC(CCCN(O)C=O)C(=O)NCCC(=O)NC1CCCN(O)C1=O

InChI Identifier

InChI=1S/C27H37N7O11/c35-13-19(31-25(41)20-14-45-26(32-20)16-5-1-2-8-21(16)37)24(40)30-17(6-3-11-33(43)15-36)23(39)28-10-9-22(38)29-18-7-4-12-34(44)27(18)42/h1-2,5,8,15,17-20,35,37,43-44H,3-4,6-7,9-14H2,(H,28,39)(H,29,38)(H,30,40)(H,31,41)

InChI Key

SHCDDOATCRSWRH-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, 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	17191682

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
Beta amino acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Delta-lactam
Phenol
Piperidinone
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Fatty amide
N-acyl-amine
Piperidine
Oxazoline
Carboxamide group
Secondary carboxylic acid amide
Hydroxamic acid
Lactam
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Carboxylic acid derivative
Oxacycle
Organic nitrogen compound
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Primary alcohol
Organic oxide
Organonitrogen compound
Organooxygen compound
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
logP	-0.58	ALOGPS
logP	-3	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.07	ChemAxon
pKa (Strongest Basic)	0.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	259.53 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	152.79 m³·mol⁻¹	ChemAxon
Polarizability	63.67 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

NPA000055

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28283771

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135502566

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sontag B, Gerlitz M, Paululat T, Rasser HF, Grun-Wollny I, Hansske FG: Oxachelin, a novel iron chelator and antifungal agent from Streptomyces sp. GW9/1258. J Antibiot (Tokyo). 2006 Oct;59(10):659-63. doi: 10.1038/ja.2006.88. [PubMed:17191682 ]

Showing NP-Card for Oxachelin (NP0006744)

MOL for NP0006744 (Oxachelin)

3D MOL for NP0006744 (Oxachelin)

3D SDF for NP0006744 (Oxachelin)

3D-SDF for NP0006744 (Oxachelin)

PDB for NP0006744 (Oxachelin)

3D PDB for NP0006744 (Oxachelin)

SMILES for NP0006744 (Oxachelin)

INCHI for NP0006744 (Oxachelin)

Structure for NP0006744 (Oxachelin)

3D Structure for NP0006744 (Oxachelin)