NP-MRD: Showing NP-Card for Streptovirudin A2 (NP0022729)

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Record Information

Version

2.0

Created at

2021-01-06 07:54:38 UTC

Updated at

2021-07-15 17:39:49 UTC

NP-MRD ID

NP0022729

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Streptovirudin A2

Provided By

NPAtlas

Description

Streptovirudin A2 is found in Streptomyces and Streptomyces griseoflavus. Streptovirudin A2 was first documented in 1975 (PMID: 808522). Based on a literature review very few articles have been published on (2E)-N-[(2R,3S,4S,5R,6S)-2-{[(2S,3S,4R,5S,6S)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(2S)-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-10-methylundec-2-enimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108103D          

111114  0  0  0  0            999 V2000
   -6.6946   -2.9184    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554   -3.0190    1.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7035   -2.1828    2.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128   -4.0248    1.1481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -4.1363    1.4161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2214   -3.3105    0.3862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1708   -1.9758    0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -1.4117    0.4504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8543   -0.2815   -0.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594    0.9510    0.3352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5190    1.4304   -0.1546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8737    2.7741    0.2342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9603    3.0895    1.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1147    3.3507   -0.4002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2773    3.1063   -1.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699    3.4496   -2.0071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1835    2.5552   -2.9681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837    1.4065   -3.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2418    0.5940   -4.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180    0.9993   -4.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0521    0.2998   -5.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9836    2.1597   -4.4312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3483    2.9306   -3.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8677    4.0254   -3.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3721    3.6015   -0.7570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5532    2.8631   -0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3805    3.0224    0.2804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7174    1.7046    0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    1.0496    1.8292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0226    1.9146    2.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -0.2504    2.5710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0395   -0.7296    3.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636   -1.2979    1.8153 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1967   -0.9682    1.3964 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -1.8640    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716   -3.1144    0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732   -1.4807    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494   -0.2604    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291    0.1401    0.2257 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1323    0.6405    1.3751 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5095    1.0506    0.9121 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4142    2.2302   -0.0006 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7637    2.6637   -0.5358 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6735    3.0101    0.6175 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0317    3.4432    0.0631 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5833    2.2572   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9702    3.5971    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -3.7037   -0.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389   -4.9889   -1.1559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4260   -4.9529   -2.3293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1206   -4.3265   -3.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312   -5.8651   -0.0755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5284   -5.9157   -0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -5.5491    1.2643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6924   -6.3530    1.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1585   -2.0025    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8694   -2.8672    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2245   -3.8343    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8256   -4.7573    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715   -3.7275    2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959   -3.7114    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -2.1963   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221    1.6603   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    1.3148   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    0.6253    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348    3.4580   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    4.0462    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869    4.4764   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229    4.4945   -2.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630    1.1469   -2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7853   -0.3263   -4.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8858    2.5022   -4.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5889    4.6487   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9254    2.7687    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5257    3.5307    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1127    1.4742    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835    1.4459    2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    2.7720    2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102   -0.0374    3.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190    0.0097    3.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540   -2.2706    2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    0.0551    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844   -2.2148    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    0.5125    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    0.9925   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692   -0.6858   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755   -0.0543    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6708    1.5828    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535    1.2990    1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9228    0.1804    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9708    3.0826    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7592    2.1167   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6234    3.5826   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227    1.8970   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456    3.8307    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8338    2.1317    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9514    4.3486   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2104    2.3611   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6843    2.3015   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1963    1.3670   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    3.0249    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9916    3.2055    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0206    4.6510    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518   -5.4670   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -4.3954   -2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -5.9993   -2.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082   -3.8124   -3.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402   -6.9409   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879   -5.9251    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448   -5.8495    2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829   -7.2513    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  6 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54  5  1  0  0  0  0
 33  8  1  0  0  0  0
 27 14  1  0  0  0  0
 23 17  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  4 59  1  0  0  0  0
  5 60  1  1  0  0  0
  6 61  1  6  0  0  0
  8 62  1  6  0  0  0
 10 63  1  6  0  0  0
 11 64  1  0  0  0  0
 11 65  1  0  0  0  0
 12 66  1  6  0  0  0
 13 67  1  0  0  0  0
 14 68  1  6  0  0  0
 16 69  1  6  0  0  0
 18 70  1  0  0  0  0
 19 71  1  0  0  0  0
 22 72  1  0  0  0  0
 25 73  1  1  0  0  0
 26 74  1  0  0  0  0
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 28 76  1  0  0  0  0
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 33 81  1  1  0  0  0
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 37 83  1  0  0  0  0
 38 84  1  0  0  0  0
 39 85  1  0  0  0  0
 39 86  1  0  0  0  0
 40 87  1  0  0  0  0
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 41 89  1  0  0  0  0
 41 90  1  0  0  0  0
 42 91  1  0  0  0  0
 42 92  1  0  0  0  0
 43 93  1  0  0  0  0
 43 94  1  0  0  0  0
 44 95  1  0  0  0  0
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 45 97  1  6  0  0  0
 46 98  1  0  0  0  0
 46 99  1  0  0  0  0
 46100  1  0  0  0  0
 47101  1  0  0  0  0
 47102  1  0  0  0  0
 47103  1  0  0  0  0
 49104  1  6  0  0  0
 50105  1  0  0  0  0
 50106  1  0  0  0  0
 51107  1  0  0  0  0
 52108  1  6  0  0  0
 53109  1  0  0  0  0
 54110  1  1  0  0  0
 55111  1  0  0  0  0
M  END

     RDKit          3D

111114  0  0  0  0  0  0  0  0999 V2000
   -6.6946   -2.9184    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554   -3.0190    1.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7035   -2.1828    2.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128   -4.0248    1.1481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -4.1363    1.4161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2214   -3.3105    0.3862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1708   -1.9758    0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -1.4117    0.4504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8543   -0.2815   -0.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594    0.9510    0.3352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5190    1.4304   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737    2.7741    0.2342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9603    3.0895    1.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1147    3.3507   -0.4002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2773    3.1063   -1.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699    3.4496   -2.0071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1835    2.5552   -2.9681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837    1.4065   -3.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2418    0.5940   -4.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180    0.9993   -4.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0521    0.2998   -5.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9836    2.1597   -4.4312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3483    2.9306   -3.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8677    4.0254   -3.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3721    3.6015   -0.7570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5532    2.8631   -0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3805    3.0224    0.2804 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108103D          

111114  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0022729

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]3([H])O[C@@]([H])(N4C([H])=C([H])C(=O)N([H])C4=O)[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])N([H])C(=O)C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H56N4O16/c1-16(2)10-8-6-4-5-7-9-11-21(43)37-24-28(48)25(45)19(52-34(24)55-33-23(36-17(3)41)27(47)26(46)20(15-40)53-33)14-18(42)31-29(49)30(50)32(54-31)39-13-12-22(44)38-35(39)51/h9,11-13,16,18-20,23-34,40,42,45-50H,4-8,10,14-15H2,1-3H3,(H,36,41)(H,37,43)(H,38,44,51)/b11-9+/t18-,19-,20-,23-,24-,25-,26+,27+,28-,29+,30-,31+,32+,33-,34+/m0/s1

> <INCHI_KEY>
HJNBRVDIWXEGBI-DUMVGCFTSA-N

> <FORMULA>
C35H56N4O16

> <MOLECULAR_WEIGHT>
788.845

> <EXACT_MASS>
788.369131739

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
80.93780695797648

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(2R,3R,4S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-2-{[(2S,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl]-10-methylundec-2-enamide

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-2.5144557620000008

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.916844322594098

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.698617107661153

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5179609021292784

> <JCHEM_POLAR_SURFACE_AREA>
306.37

> <JCHEM_REFRACTIVITY>
186.45600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(2R,3R,4S,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-2-{[(2S,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl]-10-methylundec-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111114  0  0  0  0  0  0  0  0999 V2000
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   -2.9859   -4.1363    1.4161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2214   -3.3105    0.3862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1708   -1.9758    0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5190    1.4304   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9494   -0.2604    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291    0.1401    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1323    0.6405    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5095    1.0506    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142    2.2302   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6735    3.0101    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0317    3.4432    0.0631 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5833    2.2572   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9702    3.5971    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -3.7037   -0.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389   -4.9889   -1.1559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4260   -4.9529   -2.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206   -4.3265   -3.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312   -5.8651   -0.0755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5284   -5.9157   -0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -5.5491    1.2643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6924   -6.3530    1.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1959   -3.7114    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -2.1963   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2041    0.9925   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692   -0.6858   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2227    1.8970   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456    3.8307    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8338    2.1317    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9514    4.3486   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2104    2.3611   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6843    2.3015   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1963    1.3670   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    3.0249    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9916    3.2055    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0206    4.6510    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518   -5.4670   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -4.3954   -2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -5.9993   -2.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082   -3.8124   -3.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402   -6.9409   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879   -5.9251    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448   -5.8495    2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829   -7.2513    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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 54110  1  1
 55111  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      -6.695  -2.918   1.398  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.255  -3.019   1.683  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.704  -2.183   2.443  0.00  0.00           O+0
HETATM    4  N   UNK     0      -4.413  -4.025   1.148  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.986  -4.136   1.416  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.221  -3.311   0.386  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.171  -1.976   0.608  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.916  -1.412   0.450  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.854  -0.282  -0.170  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.159   0.951   0.335  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.519   1.430  -0.155  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.874   2.774   0.234  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.960   3.090   1.565  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.115   3.351  -0.400  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.277   3.106  -1.705  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.570   3.450  -2.007  0.00  0.00           C+0
HETATM   17  N   UNK     0      -6.184   2.555  -2.968  0.00  0.00           N+0
HETATM   18  C   UNK     0      -5.584   1.407  -3.266  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.242   0.594  -4.213  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.418   0.999  -4.760  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.052   0.300  -5.619  0.00  0.00           O+0
HETATM   22  N   UNK     0      -7.984   2.160  -4.431  0.00  0.00           N+0
HETATM   23  C   UNK     0      -7.348   2.931  -3.527  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.868   4.025  -3.206  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.372   3.602  -0.757  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.553   2.863  -0.730  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.380   3.022   0.280  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.717   1.705   0.405  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.043   1.050   1.829  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.023   1.915   2.221  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.834  -0.250   2.571  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.039  -0.730   3.097  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.164  -1.298   1.815  0.00  0.00           C+0
HETATM   34  N   UNK     0       1.197  -0.968   1.396  0.00  0.00           N+0
HETATM   35  C   UNK     0       2.136  -1.864   0.939  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.872  -3.114   0.840  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.473  -1.481   0.546  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.949  -0.260   0.633  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.329   0.140   0.226  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.132   0.641   1.375  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.510   1.051   0.912  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.414   2.230  -0.001  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.764   2.664  -0.536  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.674   3.010   0.618  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.032   3.443   0.063  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.583   2.257  -0.760  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.970   3.597   1.236  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.818  -3.704  -0.833  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.439  -4.989  -1.156  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.426  -4.953  -2.329  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.121  -4.327  -3.387  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.931  -5.865  -0.076  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.528  -5.916  -0.041  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.528  -5.549   1.264  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.692  -6.353   1.399  0.00  0.00           O+0
HETATM   56  H   UNK     0      -7.159  -2.002   1.785  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.869  -2.867   0.275  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.224  -3.834   1.707  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.826  -4.757   0.520  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.772  -3.728   2.394  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.196  -3.711   0.299  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.228  -2.196  -0.036  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.422   1.660  -0.090  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.510   1.315  -1.285  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.240   0.625   0.154  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.035   3.458  -0.152  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.285   4.046   1.664  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.987   4.476  -0.295  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.523   4.495  -2.451  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.663   1.147  -2.798  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.785  -0.326  -4.476  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.886   2.502  -4.832  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.589   4.649  -0.464  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.925   2.769   0.166  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.526   3.531   1.256  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.113   1.474   1.290  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.984   1.446   2.247  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.403   2.772   2.479  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.210  -0.037   3.497  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.419   0.010   3.642  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.154  -2.271   2.279  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.427   0.055   1.481  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.184  -2.215   0.128  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.309   0.513   1.024  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.204   0.993  -0.510  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.769  -0.686  -0.346  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.176  -0.054   2.237  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.671   1.583   1.800  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.153   1.299   1.801  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.923   0.180   0.352  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.971   3.083   0.589  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.759   2.117  -0.872  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.623   3.583  -1.187  0.00  0.00           H+0
HETATM   94  H   UNK     0       9.223   1.897  -1.163  0.00  0.00           H+0
HETATM   95  H   UNK     0       9.246   3.831   1.190  0.00  0.00           H+0
HETATM   96  H   UNK     0       9.834   2.132   1.266  0.00  0.00           H+0
HETATM   97  H   UNK     0      10.951   4.349  -0.542  0.00  0.00           H+0
HETATM   98  H   UNK     0      11.210   2.361  -1.798  0.00  0.00           H+0
HETATM   99  H   UNK     0      12.684   2.301  -0.702  0.00  0.00           H+0
HETATM  100  H   UNK     0      11.196   1.367  -0.247  0.00  0.00           H+0
HETATM  101  H   UNK     0      11.596   3.025   2.130  0.00  0.00           H+0
HETATM  102  H   UNK     0      12.992   3.205   0.990  0.00  0.00           H+0
HETATM  103  H   UNK     0      12.021   4.651   1.545  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.352  -5.467  -1.600  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.543  -4.395  -2.041  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.288  -5.999  -2.639  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.408  -3.812  -3.874  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.240  -6.941  -0.295  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.188  -5.925   0.887  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.845  -5.849   2.102  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.383  -7.251   1.689  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   59                                                  
CONECT    5    4    6   54   60                                             
CONECT    6    5    7   48   61                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   33   62                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   29   63                                             
CONECT   11   10   12   64   65                                             
CONECT   12   11   13   14   66                                             
CONECT   13   12   67                                                       
CONECT   14   12   15   27   68                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   25   69                                             
CONECT   17   16   18   23                                                  
CONECT   18   17   19   70                                                  
CONECT   19   18   20   71                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   72                                                  
CONECT   23   22   24   17                                                  
CONECT   24   23                                                            
CONECT   25   16   26   27   73                                             
CONECT   26   25   74                                                       
CONECT   27   25   28   14   75                                             
CONECT   28   27   76                                                       
CONECT   29   10   30   31   77                                             
CONECT   30   29   78                                                       
CONECT   31   29   32   33   79                                             
CONECT   32   31   80                                                       
CONECT   33   31   34    8   81                                             
CONECT   34   33   35   82                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   83                                                  
CONECT   38   37   39   84                                                  
CONECT   39   38   40   85   86                                             
CONECT   40   39   41   87   88                                             
CONECT   41   40   42   89   90                                             
CONECT   42   41   43   91   92                                             
CONECT   43   42   44   93   94                                             
CONECT   44   43   45   95   96                                             
CONECT   45   44   46   47   97                                             
CONECT   46   45   98   99  100                                             
CONECT   47   45  101  102  103                                             
CONECT   48    6   49                                                       
CONECT   49   48   50   52  104                                             
CONECT   50   49   51  105  106                                             
CONECT   51   50  107                                                       
CONECT   52   49   53   54  108                                             
CONECT   53   52  109                                                       
CONECT   54   52   55    5  110                                             
CONECT   55   54  111                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    6                                                            
CONECT   62    8                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   16                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   22                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
CONECT   86   39                                                            
CONECT   87   40                                                            
CONECT   88   40                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   42                                                            
CONECT   93   43                                                            
CONECT   94   43                                                            
CONECT   95   44                                                            
CONECT   96   44                                                            
CONECT   97   45                                                            
CONECT   98   46                                                            
CONECT   99   46                                                            
CONECT  100   46                                                            
CONECT  101   47                                                            
CONECT  102   47                                                            
CONECT  103   47                                                            
CONECT  104   49                                                            
CONECT  105   50                                                            
CONECT  106   50                                                            
CONECT  107   51                                                            
CONECT  108   52                                                            
CONECT  109   53                                                            
CONECT  110   54                                                            
CONECT  111   55                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  228    0
END

RDKit          3D

111114  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E)-N-[(2R,3S,4S,5R,6S)-2-{[(2S,3S,4R,5S,6S)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(2S)-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-10-methylundec-2-enimidate	Generator
Streptovirudin D1	MeSH
Streptovirudin	MeSH
Streptovirudin b2	MeSH
Streptovirudin e1	MeSH
Streptovirudin b1	MeSH
Streptovirudin a1	MeSH
Streptovirudin C1	MeSH
Streptovirudin C2	MeSH
Streptovirudin D2	MeSH
Streptovirudin e2	MeSH

Chemical Formula

C₃₅H₅₆N₄O₁₆

Average Mass

788.8450 Da

Monoisotopic Mass

788.36913 Da

IUPAC Name

(2E)-N-[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(2R,3R,4S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-2-{[(2S,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl]-10-methylundec-2-enamide

Traditional Name

(2E)-N-[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(2R,3R,4S,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-2-{[(2S,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl]-10-methylundec-2-enamide

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCC\C=C\C(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](C[C@H](O)[C@H]2O[C@H]([C@@H](O)[C@H]2O)N2C=CC(=O)NC2=O)O[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O

InChI Identifier

InChI=1S/C35H56N4O16/c1-16(2)10-8-6-4-5-7-9-11-21(43)37-24-28(48)25(45)19(52-34(24)55-33-23(36-17(3)41)27(47)26(46)20(15-40)53-33)14-18(42)31-29(49)30(50)32(54-31)39-13-12-22(44)38-35(39)51/h9,11-13,16,18-20,23-34,40,42,45-50H,4-8,10,14-15H2,1-3H3,(H,36,41)(H,37,43)(H,38,44,51)/b11-9+/t18-,19-,20-,23-,24-,25-,26+,27+,28-,29+,30-,31+,32+,33-,34+/m0/s1

InChI Key

HJNBRVDIWXEGBI-DUMVGCFTSA-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	808522
Streptomyces griseoflavus	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Streptomyces griseoflavus JA 10124	KNApSAcK Database	22123792

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	0.28	ALOGPS
logP	-2.5	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.7	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	306.37 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	186.46 m³·mol⁻¹	ChemAxon
Polarizability	80.94 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	Yes	ChemAxon

External Links

NPAtlas ID

NPA021161

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443159

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589183

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Eckardt K, Thrum H, Bradler G, Tonew E, Tonew M: Streptovirudins, new antibiotics with antibacterial and antiviral activity. II. Isolation, chemical characterization and biological activity of streptovirudins A1, A2, B1, B2, C1, C2, D1, and D2. J Antibiot (Tokyo). 1975 Apr;28(4):274-9. doi: 10.7164/antibiotics.28.274. [PubMed:808522 ]

Showing NP-Card for Streptovirudin A2 (NP0022729)

MOL for NP0022729 (Streptovirudin A2)

3D MOL for NP0022729 (Streptovirudin A2)

3D SDF for NP0022729 (Streptovirudin A2)

3D-SDF for NP0022729 (Streptovirudin A2)

PDB for NP0022729 (Streptovirudin A2)

3D PDB for NP0022729 (Streptovirudin A2)

SMILES for NP0022729 (Streptovirudin A2)

INCHI for NP0022729 (Streptovirudin A2)

Structure for NP0022729 (Streptovirudin A2)

3D Structure for NP0022729 (Streptovirudin A2)