NP-MRD: Showing NP-Card for Saframycin D (NP0021774)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 07:02:35 UTC

Updated at

2021-07-15 17:37:15 UTC

NP-MRD ID

NP0021774

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Saframycin D

Provided By

NPAtlas

Description

Saframycin D is found in Streptomyces, Streptomyces lavendulae and Streptomyces lavendulae No. 314. Saframycin D was first documented in 1987 (PMID: 3594668). Based on a literature review very few articles have been published on Saframycin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105183D          

 71 75  0  0  0  0            999 V2000
   -5.3568   -4.1813   -1.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -3.4421   -0.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074   -2.9478   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -3.7855    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315   -5.2244    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174   -3.2579    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -4.0196    1.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -1.8592    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -1.0260    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -1.5246   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772   -0.7639   -0.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    0.3624    0.1389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0343    1.2633   -0.6884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4675    2.5918   -0.6924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340    3.3283    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837    2.9196    1.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    4.6879    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953    5.4789    1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    5.1996   -0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    0.3447   -0.2741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    0.3986   -1.6336 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6600   -0.3508   -2.1313 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8277    0.5619   -2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    1.2365   -3.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    0.6804   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    1.5062   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877    2.2538   -2.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000    1.5962   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9011    2.4904   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    0.8418    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878    0.9367    2.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383    1.9025    3.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    0.0183    1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514   -0.7320    2.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   -0.0788   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -0.9724    0.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0585   -0.2767    0.6260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6114   -1.2771    1.5445 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9353   -1.4813   -1.2705 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.9453   -2.3238   -1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316   -5.1043   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3627   -4.5242   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8961   -3.5961   -2.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -5.4790    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -5.9002    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075   -5.3152    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    0.7729    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    1.3588   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107    0.8967   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    3.0608   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    6.1449    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    6.1568    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    4.8369    2.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    0.0631   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    1.4729   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -0.7725   -3.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    2.8636   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375    3.5552   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    2.3042    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    2.2299   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887    2.0314    3.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    2.8819    2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978    1.6346    3.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433   -0.6962    3.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657   -1.8448    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    0.5160    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950   -0.7872    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -2.1197    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -1.7813   -2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427   -3.1892   -2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -2.7453   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  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
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 10  3  1  0  0  0  0
 37 20  1  0  0  0  0
 38  8  1  0  0  0  0
 39 22  1  0  0  0  0
 35 25  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
 12 47  1  1  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  6  0  0  0
 27 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 34 64  1  0  0  0  0
 36 65  1  1  0  0  0
 37 66  1  1  0  0  0
 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
 40 69  1  0  0  0  0
 40 70  1  0  0  0  0
 40 71  1  0  0  0  0
M  END

     RDKit          3D

 71 75  0  0  0  0  0  0  0  0999 V2000
   -5.3568   -4.1813   -1.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -3.4421   -0.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074   -2.9478   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -3.7855    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315   -5.2244    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174   -3.2579    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -4.0196    1.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -1.8592    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -1.0260    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -1.5246   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772   -0.7639   -0.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    0.3624    0.1389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0343    1.2633   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675    2.5918   -0.6924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340    3.3283    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837    2.9196    1.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    4.6879    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953    5.4789    1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    5.1996   -0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    0.3447   -0.2741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    0.3986   -1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600   -0.3508   -2.1313 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8277    0.5619   -2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    1.2365   -3.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    0.6804   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    1.5062   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877    2.2538   -2.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000    1.5962   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9011    2.4904   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    0.8418    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878    0.9367    2.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383    1.9025    3.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    0.0183    1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514   -0.7320    2.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   -0.0788   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -0.9724    0.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0585   -0.2767    0.6260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6114   -1.2771    1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -1.4813   -1.2705 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -2.3238   -1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316   -5.1043   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3627   -4.5242   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8961   -3.5961   -2.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -5.4790    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -5.9002    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075   -5.3152    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    0.7729    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    1.3588   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107    0.8967   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    3.0608   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    6.1449    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    6.1568    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    4.8369    2.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    0.0631   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    1.4729   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -0.7725   -3.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    2.8636   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375    3.5552   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    2.3042    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    2.2299   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887    2.0314    3.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    2.8819    2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978    1.6346    3.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433   -0.6962    3.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657   -1.8448    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    0.5160    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950   -0.7872    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -2.1197    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -1.7813   -2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427   -3.1892   -2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -2.7453   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 10  3  1  0
 37 20  1  0
 38  8  1  0
 39 22  1  0
 35 25  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  5 45  1  0
  5 46  1  0
 12 47  1  1
 13 48  1  0
 13 49  1  0
 14 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  6
 27 57  1  0
 29 58  1  0
 29 59  1  0
 29 60  1  0
 32 61  1  0
 32 62  1  0
 32 63  1  0
 34 64  1  0
 36 65  1  1
 37 66  1  1
 38 67  1  0
 38 68  1  0
 40 69  1  0
 40 70  1  0
 40 71  1  0
M  END


  Mrv1652306242105183D          

 71 75  0  0  0  0            999 V2000
   -5.3568   -4.1813   -1.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -3.4421   -0.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074   -2.9478   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -3.7855    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315   -5.2244    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174   -3.2579    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -4.0196    1.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -1.8592    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -1.0260    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -1.5246   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772   -0.7639   -0.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    0.3624    0.1389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0343    1.2633   -0.6884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4675    2.5918   -0.6924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340    3.3283    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837    2.9196    1.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    4.6879    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953    5.4789    1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    5.1996   -0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    0.3447   -0.2741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    0.3986   -1.6336 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6600   -0.3508   -2.1313 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8277    0.5619   -2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    1.2365   -3.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    0.6804   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    1.5062   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877    2.2538   -2.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000    1.5962   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9011    2.4904   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    0.8418    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878    0.9367    2.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383    1.9025    3.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    0.0183    1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514   -0.7320    2.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   -0.0788   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -0.9724    0.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0585   -0.2767    0.6260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6114   -1.2771    1.5445 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9353   -1.4813   -1.2705 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.9453   -2.3238   -1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316   -5.1043   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3627   -4.5242   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8961   -3.5961   -2.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -5.4790    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -5.9002    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075   -5.3152    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    0.7729    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    1.3588   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107    0.8967   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    3.0608   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    6.1449    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    6.1568    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    4.8369    2.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    0.0631   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    1.4729   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -0.7725   -3.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    2.8636   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375    3.5552   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    2.3042    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    2.2299   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887    2.0314    3.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    2.8819    2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978    1.6346    3.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433   -0.6962    3.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657   -1.8448    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    0.5160    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950   -0.7872    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -2.1197    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -1.7813   -2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427   -3.1892   -2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -2.7453   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  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
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 10  3  1  0  0  0  0
 37 20  1  0  0  0  0
 38  8  1  0  0  0  0
 39 22  1  0  0  0  0
 35 25  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
 12 47  1  1  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  6  0  0  0
 27 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 34 64  1  0  0  0  0
 36 65  1  1  0  0  0
 37 66  1  1  0  0  0
 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
 40 69  1  0  0  0  0
 40 70  1  0  0  0  0
 40 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021774

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C(O[H])C(=C1OC([H])([H])[H])C([H])([H])[H])C(=O)[C@@]1([H])N(C([H])([H])[H])[C@]2([H])[C@@]2([H])N(C1([H])[H])[C@]([H])(C1=C(C(=O)C(=C(OC([H])([H])[H])C1=O)C([H])([H])[H])C2([H])[H])C([H])([H])N([H])C(=O)C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H31N3O9/c1-10-21(33)13-7-14-20-18-19(22(34)11(2)27(40-6)25(18)37)23(35)16(30(20)4)9-31(14)15(8-29-28(38)12(3)32)17(13)24(36)26(10)39-5/h14-16,20,34,37H,7-9H2,1-6H3,(H,29,38)/t14-,15-,16-,20+/m0/s1

> <INCHI_KEY>
JRGSNFZUTBSLSG-ZKNHNOBHSA-N

> <FORMULA>
C28H31N3O9

> <MOLECULAR_WEIGHT>
553.568

> <EXACT_MASS>
553.20602959

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
56.23349153585808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{[(1S,2S,10R,13S)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl}-2-oxopropanamide

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.6909061596666675

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.794538724503768

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.993266652845533

> <JCHEM_PKA_STRONGEST_BASIC>
2.9145321003783735

> <JCHEM_POLAR_SURFACE_AREA>
162.77999999999997

> <JCHEM_REFRACTIVITY>
144.05669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[(1S,2S,10R,13S)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl}-2-oxopropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 75  0  0  0  0  0  0  0  0999 V2000
   -5.3568   -4.1813   -1.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -3.4421   -0.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074   -2.9478   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -3.7855    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315   -5.2244    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174   -3.2579    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -4.0196    1.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -1.8592    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -1.0260    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -1.5246   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772   -0.7639   -0.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    0.3624    0.1389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0343    1.2633   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675    2.5918   -0.6924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340    3.3283    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837    2.9196    1.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    4.6879    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953    5.4789    1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    5.1996   -0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    0.3447   -0.2741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    0.3986   -1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600   -0.3508   -2.1313 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8277    0.5619   -2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    1.2365   -3.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    0.6804   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    1.5062   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877    2.2538   -2.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000    1.5962   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9011    2.4904   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    0.8418    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878    0.9367    2.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383    1.9025    3.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    0.0183    1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514   -0.7320    2.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   -0.0788   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -0.9724    0.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0585   -0.2767    0.6260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6114   -1.2771    1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -1.4813   -1.2705 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -2.3238   -1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316   -5.1043   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3627   -4.5242   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8961   -3.5961   -2.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -5.4790    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -5.9002    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075   -5.3152    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    0.7729    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    1.3588   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107    0.8967   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    3.0608   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    6.1449    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    6.1568    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    4.8369    2.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    0.0631   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    1.4729   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -0.7725   -3.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    2.8636   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375    3.5552   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    2.3042    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    2.2299   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887    2.0314    3.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    2.8819    2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978    1.6346    3.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433   -0.6962    3.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657   -1.8448    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    0.5160    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950   -0.7872    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -2.1197    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -1.7813   -2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427   -3.1892   -2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -2.7453   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 10  3  1  0
 37 20  1  0
 38  8  1  0
 39 22  1  0
 35 25  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  5 45  1  0
  5 46  1  0
 12 47  1  1
 13 48  1  0
 13 49  1  0
 14 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  6
 27 57  1  0
 29 58  1  0
 29 59  1  0
 29 60  1  0
 32 61  1  0
 32 62  1  0
 32 63  1  0
 34 64  1  0
 36 65  1  1
 37 66  1  1
 38 67  1  0
 38 68  1  0
 40 69  1  0
 40 70  1  0
 40 71  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.357  -4.181  -1.957  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.374  -3.442  -0.738  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.207  -2.948  -0.172  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.442  -3.785   0.513  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.832  -5.224   0.669  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.217  -3.258   1.106  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.466  -4.020   1.763  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.839  -1.859   0.955  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.628  -1.026   0.255  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.843  -1.525  -0.339  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.577  -0.764  -0.984  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.193   0.362   0.139  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.034   1.263  -0.688  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.467   2.592  -0.692  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.334   3.328   0.511  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.684   2.920   1.647  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.746   4.688   0.494  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.595   5.479   1.735  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.359   5.200  -0.590  0.00  0.00           O+0
HETATM   20  N   UNK     0      -0.806   0.345  -0.274  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.547   0.399  -1.634  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.660  -0.351  -2.131  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.828   0.562  -2.257  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.058   1.236  -3.289  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.744   0.680  -1.140  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.847   1.506  -1.192  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.088   2.254  -2.361  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.700   1.596  -0.111  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.901   2.490  -0.159  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.423   0.842   1.019  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.288   0.937   2.106  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.038   1.903   3.083  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.317   0.018   1.062  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.051  -0.732   2.199  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.462  -0.079  -0.008  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.253  -0.972   0.027  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.059  -0.277   0.626  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.611  -1.277   1.545  0.00  0.00           C+0
HETATM   39  N   UNK     0       0.935  -1.481  -1.270  0.00  0.00           N+0
HETATM   40  C   UNK     0       1.945  -2.324  -1.832  0.00  0.00           C+0
HETATM   41  H   UNK     0      -4.732  -5.104  -1.848  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.363  -4.524  -2.237  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.896  -3.596  -2.780  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.622  -5.479   1.748  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.211  -5.900   0.075  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.907  -5.315   0.538  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.176   0.773   1.172  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.031   1.359  -0.210  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.211   0.897  -1.724  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.137   3.061  -1.570  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.486   6.145   1.847  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.717   6.157   1.674  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.545   4.837   2.623  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.409   0.063  -2.272  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.381   1.473  -1.946  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.494  -0.773  -3.157  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.864   2.864  -2.456  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.638   3.555  -0.178  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.499   2.304   0.749  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.557   2.230  -1.028  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.889   2.031   3.784  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.866   2.882   2.592  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.098   1.635   3.608  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.643  -0.696   3.003  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.566  -1.845   0.656  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.490   0.516   1.310  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.895  -0.787   2.513  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.067  -2.120   1.798  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.599  -1.781  -2.566  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.443  -3.189  -2.329  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.568  -2.745  -1.022  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   44   45   46                                             
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   38                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11    3                                                  
CONECT   11   10                                                            
CONECT   12    9   13   20   47                                             
CONECT   13   12   14   48   49                                             
CONECT   14   13   15   50                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   51   52   53                                             
CONECT   19   17                                                            
CONECT   20   12   21   37                                                  
CONECT   21   20   22   54   55                                             
CONECT   22   21   23   39   56                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   35                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   57                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28   58   59   60                                             
CONECT   30   28   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   61   62   63                                             
CONECT   33   30   34   35                                                  
CONECT   34   33   64                                                       
CONECT   35   33   36   25                                                  
CONECT   36   35   37   39   65                                             
CONECT   37   36   38   20   66                                             
CONECT   38   37    8   67   68                                             
CONECT   39   36   40   22                                                  
CONECT   40   39   69   70   71                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   27                                                            
CONECT   58   29                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   32                                                            
CONECT   62   32                                                            
CONECT   63   32                                                            
CONECT   64   34                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   38                                                            
CONECT   68   38                                                            
CONECT   69   40                                                            
CONECT   70   40                                                            
CONECT   71   40                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  150    0
END

RDKit          3D

71 75  0  0  0  0  0  0  0  0999 V2000
   -5.3568   -4.1813   -1.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -3.4421   -0.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074   -2.9478   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -3.7855    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315   -5.2244    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174   -3.2579    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -4.0196    1.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -1.8592    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -1.0260    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -1.5246   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772   -0.7639   -0.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    0.3624    0.1389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0343    1.2633   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675    2.5918   -0.6924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340    3.3283    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837    2.9196    1.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    4.6879    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953    5.4789    1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    5.1996   -0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    0.3447   -0.2741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    0.3986   -1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600   -0.3508   -2.1313 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8277    0.5619   -2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    1.2365   -3.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    0.6804   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    1.5062   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877    2.2538   -2.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000    1.5962   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9011    2.4904   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    0.8418    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878    0.9367    2.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383    1.9025    3.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    0.0183    1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514   -0.7320    2.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   -0.0788   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -0.9724    0.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0585   -0.2767    0.6260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6114   -1.2771    1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -1.4813   -1.2705 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -2.3238   -1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316   -5.1043   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3627   -4.5242   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8961   -3.5961   -2.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -5.4790    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -5.9002    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075   -5.3152    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    0.7729    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    1.3588   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107    0.8967   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    3.0608   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    6.1449    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    6.1568    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    4.8369    2.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    0.0631   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    1.4729   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -0.7725   -3.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    2.8636   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375    3.5552   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    2.3042    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    2.2299   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887    2.0314    3.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    2.8819    2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978    1.6346    3.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433   -0.6962    3.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657   -1.8448    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    0.5160    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950   -0.7872    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -2.1197    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -1.7813   -2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427   -3.1892   -2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -2.7453   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 10  3  1  0
 37 20  1  0
 38  8  1  0
 39 22  1  0
 35 25  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  5 45  1  0
  5 46  1  0
 12 47  1  1
 13 48  1  0
 13 49  1  0
 14 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  6
 27 57  1  0
 29 58  1  0
 29 59  1  0
 29 60  1  0
 32 61  1  0
 32 62  1  0
 32 63  1  0
 34 64  1  0
 36 65  1  1
 37 66  1  1
 38 67  1  0
 38 68  1  0
 40 69  1  0
 40 70  1  0
 40 71  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₃₁N₃O₉

Average Mass

553.5680 Da

Monoisotopic Mass

553.20603 Da

IUPAC Name

N-{[(1S,2S,10R,13S)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl}-2-oxopropanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C2=C(C(=O)[C@@H]3CN4[C@@H](CC5=C([C@@H]4CNC(=O)C(C)=O)C(=O)C(OC)=C(C)C5=O)[C@H]2N3C)C(O)=C1C

InChI Identifier

InChI=1S/C28H31N3O9/c1-10-21(33)13-7-14-20-18-19(22(34)11(2)27(40-6)25(18)37)23(35)16(30(20)4)9-31(14)15(8-29-28(38)12(3)32)17(13)24(36)26(10)39-5/h14-16,20,34,37H,7-9H2,1-6H3,(H,29,38)/t14-,15-,16-,20+/m0/s1

InChI Key

JRGSNFZUTBSLSG-ZKNHNOBHSA-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	591455
Streptomyces lavendulae	LOTUS Database	35616633
Streptomyces lavendulae No. 314	Bacteria	KNApSAcK

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	1.88	ALOGPS
logP	1.69	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	8.99	ChemAxon
pKa (Strongest Basic)	2.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	162.78 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	144.06 m³·mol⁻¹	ChemAxon
Polarizability	56.23 Å³	ChemAxon
Number of Rings	5	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

NPA020295

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018160

Chemspider ID

150142

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

171749

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kubo A, Saito N, Kitahara Y, Takahashi K, Yazawa K, Arai T: Structure of saframycin D, a new dimeric isoquinolinequinone antibiotic. Chem Pharm Bull (Tokyo). 1987 Jan;35(1):440-2. doi: 10.1248/cpb.35.440. [PubMed:3594668 ]

Showing NP-Card for Saframycin D (NP0021774)

MOL for NP0021774 (Saframycin D)

3D MOL for NP0021774 (Saframycin D)

3D SDF for NP0021774 (Saframycin D)

3D-SDF for NP0021774 (Saframycin D)

PDB for NP0021774 (Saframycin D)

3D PDB for NP0021774 (Saframycin D)

SMILES for NP0021774 (Saframycin D)

INCHI for NP0021774 (Saframycin D)

Structure for NP0021774 (Saframycin D)

3D Structure for NP0021774 (Saframycin D)