NP-MRD: Showing NP-Card for Svetamycin F (NP0016554)

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Record Information

Version

2.0

Created at

2021-01-06 01:30:10 UTC

Updated at

2021-07-15 17:23:02 UTC

NP-MRD ID

NP0016554

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Svetamycin F

Provided By

NPAtlas

Description

Svetamycin F is found in Streptomyces sp. Based on a literature review very few articles have been published on Svetamycin F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107223D          

 78 81  0  0  0  0            999 V2000
    2.7202    3.7494   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    2.6699   -0.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0085    2.0687   -1.7747 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    0.8870   -1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.8877   -2.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -0.3369   -1.0937 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8544   -0.4766   -0.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7526    0.3046    0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579   -0.3881   -0.8339 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5628    0.9118   -1.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991   -1.2545   -2.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -1.7699   -2.5097 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -1.5403   -1.8946 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -2.4597   -2.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -3.4196   -2.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -2.3500   -1.3571 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6266   -2.3143    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -2.0868    1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -1.0767    1.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -2.9547    1.5340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6713   -3.4588    2.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -4.2278    0.7679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1323   -4.8395    0.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623   -2.3482    1.7960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475   -1.1461    1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085   -0.3078    2.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098   -0.6948    0.0253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4825   -1.8862   -0.9587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2238   -1.4057   -2.1879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2352   -0.3656   -2.7550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2851    0.7210   -1.8655 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7331    0.4360   -0.5461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886    1.2623   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851    0.9320   -0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    2.3439    0.8362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7905    2.1194    2.1383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5735    3.4282    2.8572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1473    3.3177    4.7083 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    4.6227    2.2500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1820    4.7285    0.8100 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7313    3.4667    0.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    3.4002   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022    4.0948   -1.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    4.0527    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    4.6356   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    3.3907   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966    1.9296    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    2.6183   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -0.3390   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -1.5458    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076   -0.1721    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689   -0.7770   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376    1.3885   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334   -1.4792   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -1.4920   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -3.2391   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -3.7870    2.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140   -4.2842    3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -2.6100    3.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -4.9757    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -4.1740   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -5.8014    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -2.9685    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109   -0.3652    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202   -2.6786   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -2.1497   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185   -2.2639   -2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887   -0.9508   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -0.8218   -2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -0.0148   -3.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974    0.9408   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138    2.7795    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497    1.5590    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460    1.5281    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249    3.5740    2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    5.5464    2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    4.7238    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    4.9785    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 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  2  0  0  0  0
 42  2  1  0  0  0  0
 13  6  1  0  0  0  0
 32 27  1  0  0  0  0
 41 35  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  1  0  0  0
  3 48  1  0  0  0  0
  6 49  1  1  0  0  0
  7 50  1  1  0  0  0
  8 51  1  0  0  0  0
  9 52  1  1  0  0  0
 10 53  1  0  0  0  0
 11 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 27 64  1  1  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 35 72  1  1  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  1  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
 40 78  1  0  0  0  0
M  END

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    2.7202    3.7494   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    2.6699   -0.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0085    2.0687   -1.7747 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    0.8870   -1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.8877   -2.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -0.3369   -1.0937 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8544   -0.4766   -0.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7526    0.3046    0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579   -0.3881   -0.8339 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5628    0.9118   -1.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991   -1.2545   -2.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -1.7699   -2.5097 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -1.5403   -1.8946 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -2.4597   -2.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -3.4196   -2.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -2.3500   -1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -2.3143    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -2.0868    1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -1.0767    1.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -2.9547    1.5340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6713   -3.4588    2.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -4.2278    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -4.8395    0.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623   -2.3482    1.7960 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4098   -0.6948    0.0253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4825   -1.8862   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238   -1.4057   -2.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352   -0.3656   -2.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    0.7210   -1.8655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331    0.4360   -0.5461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886    1.2623   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851    0.9320   -0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    2.3439    0.8362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7905    2.1194    2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    3.4282    2.8572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1473    3.3177    4.7083 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    4.6227    2.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    4.7285    0.8100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313    3.4667    0.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    3.4002   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022    4.0948   -1.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    4.0527    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    4.6356   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6966    1.9296    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    2.6183   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5109   -0.3652    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202   -2.6786   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -2.1497   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185   -2.2639   -2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2433   -0.8218   -2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -0.0148   -3.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974    0.9408   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138    2.7795    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497    1.5590    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460    1.5281    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249    3.5740    2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    5.5464    2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    4.7238    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    4.9785    0.3910 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42  2  1  0
 13  6  1  0
 32 27  1  0
 41 35  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  1
  3 48  1  0
  6 49  1  1
  7 50  1  1
  8 51  1  0
  9 52  1  1
 10 53  1  0
 11 54  1  0
 16 55  1  0
 16 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 27 64  1  1
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 35 72  1  1
 36 73  1  0
 36 74  1  0
 37 75  1  1
 39 76  1  0
 39 77  1  0
 40 78  1  0
M  END


  Mrv1652307042107223D          

 78 81  0  0  0  0            999 V2000
    2.7202    3.7494   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    2.6699   -0.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0085    2.0687   -1.7747 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    0.8870   -1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.8877   -2.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -0.3369   -1.0937 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8544   -0.4766   -0.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7526    0.3046    0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579   -0.3881   -0.8339 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5628    0.9118   -1.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991   -1.2545   -2.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -1.7699   -2.5097 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -1.5403   -1.8946 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -2.4597   -2.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -3.4196   -2.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -2.3500   -1.3571 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6266   -2.3143    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -2.0868    1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -1.0767    1.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -2.9547    1.5340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6713   -3.4588    2.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -4.2278    0.7679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1323   -4.8395    0.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623   -2.3482    1.7960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475   -1.1461    1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085   -0.3078    2.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098   -0.6948    0.0253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4825   -1.8862   -0.9587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2238   -1.4057   -2.1879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2352   -0.3656   -2.7550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2851    0.7210   -1.8655 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7331    0.4360   -0.5461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886    1.2623   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851    0.9320   -0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    2.3439    0.8362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7905    2.1194    2.1383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5735    3.4282    2.8572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1473    3.3177    4.7083 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    4.6227    2.2500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1820    4.7285    0.8100 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7313    3.4667    0.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    3.4002   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022    4.0948   -1.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    4.0527    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    4.6356   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    3.3907   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966    1.9296    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    2.6183   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -0.3390   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -1.5458    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076   -0.1721    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689   -0.7770   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376    1.3885   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334   -1.4792   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -1.4920   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -3.2391   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -3.7870    2.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140   -4.2842    3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -2.6100    3.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -4.9757    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -4.1740   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -5.8014    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -2.9685    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109   -0.3652    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202   -2.6786   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -2.1497   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185   -2.2639   -2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887   -0.9508   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -0.8218   -2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -0.0148   -3.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974    0.9408   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138    2.7795    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497    1.5590    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460    1.5281    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249    3.5740    2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    5.5464    2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    4.7238    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    4.9785    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 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  2  0  0  0  0
 42  2  1  0  0  0  0
 13  6  1  0  0  0  0
 32 27  1  0  0  0  0
 41 35  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  1  0  0  0
  3 48  1  0  0  0  0
  6 49  1  1  0  0  0
  7 50  1  1  0  0  0
  8 51  1  0  0  0  0
  9 52  1  1  0  0  0
 10 53  1  0  0  0  0
 11 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 27 64  1  1  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 35 72  1  1  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  1  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
 40 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016554

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1(N([H])C(=O)[C@@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@]2([H])N(N([H])C([H])([H])[C@@]([H])(Br)C2([H])[H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(N=C([H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(=O)C([H])([H])OC1=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H35BrN8O10/c1-11-21(40)32-14(6-12(25)7-27-32)22(41)31-13(4-3-5-26-31)19(38)30-24(2,10-34)23(42)43-9-16(36)33-17(20(39)29-11)18(37)15(35)8-28-33/h8,11-15,17-18,26-27,34-35,37H,3-7,9-10H2,1-2H3,(H,29,39)(H,30,38)/t11-,12-,13-,14+,15+,17-,18+,24-/m0/s1

> <INCHI_KEY>
RRYAXJUCQNEXSG-WECLKIJSSA-N

> <FORMULA>
C24H35BrN8O10

> <MOLECULAR_WEIGHT>
675.494

> <EXACT_MASS>
674.165952

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
59.79303878590049

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5S,10S,13S,14S,15R,23S,26S)-5-bromo-14,15-dihydroxy-23-(hydroxymethyl)-10,23-dimethyl-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0^{3,8}.0^{13,18}]triacont-16-ene-2,9,12,19,22,25-hexone

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-5.020513520333331

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.865685362868312

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.196722008790546

> <JCHEM_PKA_STRONGEST_BASIC>
4.210605000302915

> <JCHEM_POLAR_SURFACE_AREA>
242.54

> <JCHEM_REFRACTIVITY>
167.02589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S,10S,13S,14S,15R,23S,26S)-5-bromo-14,15-dihydroxy-23-(hydroxymethyl)-10,23-dimethyl-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0^{3,8}.0^{13,18}]triacont-16-ene-2,9,12,19,22,25-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    2.7202    3.7494   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    2.6699   -0.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0085    2.0687   -1.7747 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    0.8870   -1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.8877   -2.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -0.3369   -1.0937 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8544   -0.4766   -0.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7526    0.3046    0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579   -0.3881   -0.8339 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5628    0.9118   -1.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991   -1.2545   -2.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -1.7699   -2.5097 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -1.5403   -1.8946 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -2.4597   -2.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -3.4196   -2.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -2.3500   -1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -2.3143    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -2.0868    1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -1.0767    1.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -2.9547    1.5340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6713   -3.4588    2.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -4.2278    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -4.8395    0.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623   -2.3482    1.7960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475   -1.1461    1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085   -0.3078    2.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098   -0.6948    0.0253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4825   -1.8862   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238   -1.4057   -2.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352   -0.3656   -2.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    0.7210   -1.8655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331    0.4360   -0.5461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886    1.2623   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851    0.9320   -0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    2.3439    0.8362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7905    2.1194    2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    3.4282    2.8572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1473    3.3177    4.7083 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    4.6227    2.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    4.7285    0.8100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313    3.4667    0.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    3.4002   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022    4.0948   -1.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    4.0527    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    4.6356   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    3.3907   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966    1.9296    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    2.6183   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -0.3390   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -1.5458    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076   -0.1721    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689   -0.7770   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376    1.3885   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334   -1.4792   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -1.4920   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -3.2391   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -3.7870    2.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140   -4.2842    3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -2.6100    3.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -4.9757    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -4.1740   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -5.8014    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -2.9685    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109   -0.3652    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202   -2.6786   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -2.1497   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185   -2.2639   -2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887   -0.9508   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -0.8218   -2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -0.0148   -3.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974    0.9408   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138    2.7795    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497    1.5590    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460    1.5281    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249    3.5740    2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    5.5464    2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    4.7238    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    4.9785    0.3910 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42  2  1  0
 13  6  1  0
 32 27  1  0
 41 35  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  1
  3 48  1  0
  6 49  1  1
  7 50  1  1
  8 51  1  0
  9 52  1  1
 10 53  1  0
 11 54  1  0
 16 55  1  0
 16 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 27 64  1  1
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 35 72  1  1
 36 73  1  0
 36 74  1  0
 37 75  1  1
 39 76  1  0
 39 77  1  0
 40 78  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       2.720   3.749  -0.288  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.622   2.670  -0.497  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.009   2.069  -1.775  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.763   0.887  -1.919  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.598   0.888  -2.864  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.682  -0.337  -1.094  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.854  -0.477  -0.121  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.753   0.305   0.994  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.158  -0.388  -0.834  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.563   0.912  -1.129  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.099  -1.254  -2.037  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.016  -1.770  -2.510  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.757  -1.540  -1.895  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.710  -2.460  -2.092  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.889  -3.420  -2.936  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.418  -2.350  -1.357  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.627  -2.314   0.002  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.113  -2.087   1.089  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.091  -1.077   1.824  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.201  -2.955   1.534  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.671  -3.459   2.927  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.386  -4.228   0.768  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.132  -4.840   0.517  0.00  0.00           O+0
HETATM   24  N   UNK     0      -2.462  -2.348   1.796  0.00  0.00           N+0
HETATM   25  C   UNK     0      -3.047  -1.146   1.356  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.309  -0.308   2.297  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.410  -0.695   0.025  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.482  -1.886  -0.959  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.224  -1.406  -2.188  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.235  -0.366  -2.755  0.00  0.00           C+0
HETATM   31  N   UNK     0      -3.285   0.721  -1.865  0.00  0.00           N+0
HETATM   32  N   UNK     0      -2.733   0.436  -0.546  0.00  0.00           N+0
HETATM   33  C   UNK     0      -1.689   1.262  -0.087  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.585   0.932  -0.685  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.535   2.344   0.836  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.791   2.119   2.138  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.574   3.428   2.857  0.00  0.00           C+0
HETATM   38 Br   UNK     0      -1.147   3.318   4.708  0.00  0.00          Br+0
HETATM   39  C   UNK     0      -1.200   4.623   2.250  0.00  0.00           C+0
HETATM   40  N   UNK     0      -1.182   4.729   0.810  0.00  0.00           N+0
HETATM   41  N   UNK     0      -0.731   3.467   0.293  0.00  0.00           N+0
HETATM   42  C   UNK     0       0.340   3.400  -0.585  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.202   4.095  -1.663  0.00  0.00           O+0
HETATM   44  H   UNK     0       2.692   4.053   0.775  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.451   4.636  -0.899  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.691   3.391  -0.622  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.697   1.930   0.292  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.660   2.618  -2.623  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.784  -0.339  -0.430  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.782  -1.546   0.248  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.008  -0.172   1.840  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.969  -0.777  -0.144  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.638   1.389  -0.273  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.033  -1.479  -2.570  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.191  -1.492  -1.776  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.198  -3.239  -1.689  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.378  -3.787   2.754  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.314  -4.284   3.272  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.643  -2.610   3.612  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.906  -4.976   1.440  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.994  -4.174  -0.132  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.242  -5.801   0.317  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.053  -2.969   2.479  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.511  -0.365   0.020  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.020  -2.679  -0.445  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.465  -2.150  -1.311  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.319  -2.264  -2.875  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.189  -0.951  -1.948  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.243  -0.822  -2.782  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.579  -0.015  -3.742  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.297   0.941  -1.637  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.514   2.780   1.225  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.150   1.559   2.016  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.446   1.528   2.793  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.525   3.574   2.908  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.714   5.546   2.631  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.275   4.724   2.539  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.092   4.979   0.391  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   42   47                                             
CONECT    3    2    4   48                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   13   49                                             
CONECT    7    6    8    9   50                                             
CONECT    8    7   51                                                       
CONECT    9    7   10   11   52                                             
CONECT   10    9   53                                                       
CONECT   11    9   12   54                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14    6                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   55   56                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   24                                             
CONECT   21   20   57   58   59                                             
CONECT   22   20   23   60   61                                             
CONECT   23   22   62                                                       
CONECT   24   20   25   63                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32   64                                             
CONECT   28   27   29   65   66                                             
CONECT   29   28   30   67   68                                             
CONECT   30   29   31   69   70                                             
CONECT   31   30   32   71                                                  
CONECT   32   31   33   27                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   41   72                                             
CONECT   36   35   37   73   74                                             
CONECT   37   36   38   39   75                                             
CONECT   38   37                                                            
CONECT   39   37   40   76   77                                             
CONECT   40   39   41   78                                                  
CONECT   41   40   42   35                                                  
CONECT   42   41   43    2                                                  
CONECT   43   42                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   39                                                            
CONECT   77   39                                                            
CONECT   78   40                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  162    0
END

RDKit          3D

78 81  0  0  0  0  0  0  0  0999 V2000
    2.7202    3.7494   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    2.6699   -0.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0085    2.0687   -1.7747 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    0.8870   -1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.8877   -2.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -0.3369   -1.0937 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8544   -0.4766   -0.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7526    0.3046    0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579   -0.3881   -0.8339 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5628    0.9118   -1.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991   -1.2545   -2.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -1.7699   -2.5097 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -1.5403   -1.8946 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -2.4597   -2.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -3.4196   -2.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -2.3500   -1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -2.3143    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -2.0868    1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -1.0767    1.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -2.9547    1.5340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6713   -3.4588    2.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -4.2278    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -4.8395    0.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623   -2.3482    1.7960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475   -1.1461    1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085   -0.3078    2.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098   -0.6948    0.0253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4825   -1.8862   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238   -1.4057   -2.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352   -0.3656   -2.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    0.7210   -1.8655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331    0.4360   -0.5461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886    1.2623   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851    0.9320   -0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    2.3439    0.8362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7905    2.1194    2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    3.4282    2.8572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1473    3.3177    4.7083 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    4.6227    2.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    4.7285    0.8100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313    3.4667    0.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    3.4002   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022    4.0948   -1.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    4.0527    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    4.6356   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    3.3907   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966    1.9296    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    2.6183   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -0.3390   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -1.5458    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076   -0.1721    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689   -0.7770   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376    1.3885   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334   -1.4792   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -1.4920   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -3.2391   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -3.7870    2.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140   -4.2842    3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -2.6100    3.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -4.9757    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -4.1740   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -5.8014    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -2.9685    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109   -0.3652    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202   -2.6786   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -2.1497   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185   -2.2639   -2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887   -0.9508   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -0.8218   -2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -0.0148   -3.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974    0.9408   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138    2.7795    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497    1.5590    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460    1.5281    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249    3.5740    2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    5.5464    2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    4.7238    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    4.9785    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₄H₃₅BrN₈O₁₀

Average Mass

675.4940 Da

Monoisotopic Mass

674.16595 Da

IUPAC Name

(3R,5S,10S,13S,14S,15R,23S,26S)-5-bromo-14,15-dihydroxy-23-(hydroxymethyl)-10,23-dimethyl-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0^{3,8}.0^{13,18}]triacont-16-ene-2,9,12,19,22,25-hexone

Traditional Name

(3R,5S,10S,13S,14S,15R,23S,26S)-5-bromo-14,15-dihydroxy-23-(hydroxymethyl)-10,23-dimethyl-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0^{3,8}.0^{13,18}]triacont-16-ene-2,9,12,19,22,25-hexone

CAS Registry Number

Not Available

SMILES

C[C@@H]1NC(=O)[C@@H]2[C@H](O)[C@H](O)C=NN2C(=O)COC(=O)[C@](C)(CO)NC(=O)[C@@H]2CCCNN2C(=O)[C@H]2C[C@H](Br)CNN2C1=O

InChI Identifier

InChI=1S/C24H35BrN8O10/c1-11-21(40)32-14(6-12(25)7-27-32)22(41)31-13(4-3-5-26-31)19(38)30-24(2,10-34)23(42)43-9-16(36)33-17(20(39)29-11)18(37)15(35)8-28-33/h8,11-15,17-18,26-27,34-35,37H,3-7,9-10H2,1-2H3,(H,29,39)(H,30,38)/t11-,12-,13-,14+,15+,17-,18+,24-/m0/s1

InChI Key

RRYAXJUCQNEXSG-WECLKIJSSA-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 sp.	NPAtlas	28489377

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.2	ALOGPS
logP	-5	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	10.2	ChemAxon
pKa (Strongest Basic)	4.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	242.54 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	167.03 m³·mol⁻¹	ChemAxon
Polarizability	59.79 Å³	ChemAxon
Number of Rings	4	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

NPA024241

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439464

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591397

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Svetamycin F (NP0016554)

MOL for NP0016554 (Svetamycin F)

3D MOL for NP0016554 (Svetamycin F)

3D SDF for NP0016554 (Svetamycin F)

3D-SDF for NP0016554 (Svetamycin F)

PDB for NP0016554 (Svetamycin F)

3D PDB for NP0016554 (Svetamycin F)

SMILES for NP0016554 (Svetamycin F)

INCHI for NP0016554 (Svetamycin F)

Structure for NP0016554 (Svetamycin F)

3D Structure for NP0016554 (Svetamycin F)