NP-MRD: Showing NP-Card for Spartanamicin B (NP0005005)

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Record Information

Version

2.0

Created at

2020-12-09 02:22:36 UTC

Updated at

2021-07-15 16:50:47 UTC

NP-MRD ID

NP0005005

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Spartanamicin B

Provided By

NPAtlas

Description

Spartanamicin B is found in Micromonospora. Spartanamicin B was first documented in 1992 (PMID: 1468980). Based on a literature review very few articles have been published on methyl (1R,2R,4S)-4-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118003D          

112118  0  0  0  0            999 V2000
   -2.3315   -0.3314   -3.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376   -0.7558   -3.2856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5435   -2.0762   -2.5663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1816   -3.0497   -3.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031   -1.9839   -1.4582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8587   -0.8280   -0.5358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0393   -0.7521    0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573    0.0978    0.3849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7520    1.2273    1.2920 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7128    1.6674    1.3984 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1013    2.5042    0.3330 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.4099    3.7571    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    1.9427   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163    0.5538    1.7760 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7871    0.4143    1.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    0.5718    1.7284 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7279   -0.7659    1.7897 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2178   -0.4647    1.5726 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6482    0.6357    2.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2876   -0.0840    0.0857 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5773    0.3185   -0.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2897   -0.5501   -0.9542 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7221    0.1078   -2.2159 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9409    0.9587   -2.1444 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7962    0.5619   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    0.8537   -1.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2713   -0.1774    0.1409 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4108   -0.8803    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402   -1.1538   -0.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3053    1.0105   -0.1019 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9754    2.1632   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359    1.5137    1.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -0.7256    1.6526 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5839   -1.9659    1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -0.7690    0.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842   -0.7657   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2505   -1.4911   -0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5877   -1.3572   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9264   -0.5263    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0077    0.2072    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863    0.0981    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    0.7790    1.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431    1.0747    2.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6381    1.7564    2.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8703    1.1603    2.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2526    1.9887    3.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2840    2.7023    4.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5776    2.0755    4.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5121    1.3559    3.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1246    0.5392    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0950   -0.1614    1.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8038    0.4336    1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3458   -0.4192    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1401   -1.0974    0.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631   -2.4257   -1.9679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8349   -2.8117   -2.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6018   -2.5777   -4.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0617   -3.4470   -2.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8929   -3.7556   -3.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -0.9214   -4.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -0.3316   -3.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    0.7525   -4.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616   -0.7129   -4.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172    0.0535   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -2.9090   -3.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346   -1.7880   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -2.9138   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    0.0646   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998    0.4651   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    2.1051    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    0.9919    2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637    2.3824    2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488    4.0944    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978    3.6596   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846    4.4950   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    2.5916   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    0.9359   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989    2.0313   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    0.6910    2.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450    0.8919    2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -1.2385    2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349   -1.4454    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8099   -1.3473    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    0.9525    2.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627   -1.0297   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139   -1.3995   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8870    0.7499   -2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.6861   -2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5539    0.7669   -3.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7080    2.0529   -2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8003    0.5639    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1620   -1.0159    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6275   -1.8774    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3651   -0.2977    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    0.6303   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9607    2.0241   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    3.1373   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326    2.2946   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193   -0.7047    2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -2.3594    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -1.7318    2.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779   -2.7396    2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2981   -1.9380   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477    1.4031    2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763    3.3116    5.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8769    2.7099    4.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5437    1.4151    3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0957   -0.7682    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6433   -3.4096   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4167   -4.7018   -3.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5692   -2.9190   -4.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2692   -3.9127   -4.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 37 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 55  3  1  0  0  0  0
 35  8  1  0  0  0  0
 41 36  1  0  0  0  0
 52 45  1  0  0  0  0
 32 16  1  0  0  0  0
 53 39  1  0  0  0  0
 29 22  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  2 63  1  0  0  0  0
  2 64  1  0  0  0  0
  4 65  1  0  0  0  0
  5 66  1  0  0  0  0
  5 67  1  0  0  0  0
  6 68  1  6  0  0  0
  8 69  1  6  0  0  0
  9 70  1  0  0  0  0
  9 71  1  0  0  0  0
 10 72  1  1  0  0  0
 12 73  1  0  0  0  0
 12 74  1  0  0  0  0
 12 75  1  0  0  0  0
 13 76  1  0  0  0  0
 13 77  1  0  0  0  0
 13 78  1  0  0  0  0
 14 79  1  1  0  0  0
 16 80  1  1  0  0  0
 17 81  1  0  0  0  0
 17 82  1  0  0  0  0
 18 83  1  6  0  0  0
 19 84  1  0  0  0  0
 20 85  1  6  0  0  0
 22 86  1  6  0  0  0
 23 87  1  0  0  0  0
 23 88  1  0  0  0  0
 24 89  1  0  0  0  0
 24 90  1  0  0  0  0
 27 91  1  1  0  0  0
 28 92  1  0  0  0  0
 28 93  1  0  0  0  0
 28 94  1  0  0  0  0
 30 95  1  6  0  0  0
 31 96  1  0  0  0  0
 31 97  1  0  0  0  0
 31 98  1  0  0  0  0
 33 99  1  1  0  0  0
 34100  1  0  0  0  0
 34101  1  0  0  0  0
 34102  1  0  0  0  0
 38103  1  0  0  0  0
 42104  1  0  0  0  0
 47105  1  0  0  0  0
 48106  1  0  0  0  0
 49107  1  0  0  0  0
 51108  1  0  0  0  0
 55109  1  1  0  0  0
 59110  1  0  0  0  0
 59111  1  0  0  0  0
 59112  1  0  0  0  0
M  END

     RDKit          3D

112118  0  0  0  0  0  0  0  0999 V2000
   -2.3315   -0.3314   -3.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376   -0.7558   -3.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -2.0762   -2.5663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1816   -3.0497   -3.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031   -1.9839   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -0.8280   -0.5358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0393   -0.7521    0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573    0.0978    0.3849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7520    1.2273    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    1.6674    1.3984 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1013    2.5042    0.3330 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099    3.7571    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    1.9427   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163    0.5538    1.7760 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7871    0.4143    1.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    0.5718    1.7284 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7279   -0.7659    1.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2178   -0.4647    1.5726 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6482    0.6357    2.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2876   -0.0840    0.0857 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5773    0.3185   -0.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2897   -0.5501   -0.9542 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7221    0.1078   -2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9409    0.9587   -2.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7962    0.5619   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118003D          

112118  0  0  0  0            999 V2000
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  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0005005

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C([H])C4=C(C(O[H])=C3C(=O)C2=C(O[H])C([H])=C1[H])[C@@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C(=O)C([H])([H])C3([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C2([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])[C@](O[H])(C([H])([H])C([H])([H])[H])[C@]4([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H53NO16/c1-8-42(52)16-27(31-20(35(42)41(51)53-7)13-21-32(37(31)49)38(50)34-25(46)10-9-24(45)33(34)36(21)48)57-29-14-22(43(5)6)39(18(3)55-29)59-30-15-26(47)40(19(4)56-30)58-28-12-11-23(44)17(2)54-28/h9-10,13,17-19,22,26-30,35,39-40,45-47,49,52H,8,11-12,14-16H2,1-7H3/t17-,18-,19-,22-,26-,27-,28-,29-,30-,35-,39+,40+,42+/m0/s1

> <INCHI_KEY>
STUJMJDONFVTGM-PSCMOPHJSA-N

> <FORMULA>
C42H53NO16

> <MOLECULAR_WEIGHT>
827.877

> <EXACT_MASS>
827.336434631

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
87.36695519861755

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2R,4S)-4-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
4.380424889929962

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.745186916827805

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.497861668111115

> <JCHEM_PKA_STRONGEST_BASIC>
8.192049199020534

> <JCHEM_POLAR_SURFACE_AREA>
237.27999999999997

> <JCHEM_REFRACTIVITY>
205.84670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2R,4S)-4-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

112118  0  0  0  0  0  0  0  0999 V2000
   -2.3315   -0.3314   -3.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376   -0.7558   -3.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -2.0762   -2.5663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1816   -3.0497   -3.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031   -1.9839   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -0.8280   -0.5358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0393   -0.7521    0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573    0.0978    0.3849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7520    1.2273    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    1.6674    1.3984 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1013    2.5042    0.3330 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099    3.7571    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    1.9427   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163    0.5538    1.7760 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7871    0.4143    1.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    0.5718    1.7284 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7279   -0.7659    1.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2178   -0.4647    1.5726 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6482    0.6357    2.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2876   -0.0840    0.0857 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5773    0.3185   -0.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2897   -0.5501   -0.9542 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7221    0.1078   -2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9409    0.9587   -2.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7962    0.5619   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    0.8537   -1.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2713   -0.1774    0.1409 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4108   -0.8803    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402   -1.1538   -0.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3053    1.0105   -0.1019 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9754    2.1632   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359    1.5137    1.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -0.7256    1.6526 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5839   -1.9659    1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -0.7690    0.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842   -0.7657   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2505   -1.4911   -0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5877   -1.3572   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9264   -0.5263    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0077    0.2072    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863    0.0981    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    0.7790    1.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431    1.0747    2.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6381    1.7564    2.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8703    1.1603    2.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2526    1.9887    3.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2840    2.7023    4.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5776    2.0755    4.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5121    1.3559    3.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1246    0.5392    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0950   -0.1614    1.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8038    0.4336    1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3458   -0.4192    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1401   -1.0974    0.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631   -2.4257   -1.9679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8349   -2.8117   -2.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6018   -2.5777   -4.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0617   -3.4470   -2.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8929   -3.7556   -3.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -0.9214   -4.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -0.3316   -3.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    0.7525   -4.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616   -0.7129   -4.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172    0.0535   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -2.9090   -3.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346   -1.7880   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -2.9138   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    0.0646   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998    0.4651   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    2.1051    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    0.9919    2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637    2.3824    2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488    4.0944    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978    3.6596   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846    4.4950   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    2.5916   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    0.9359   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989    2.0313   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    0.6910    2.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450    0.8919    2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -1.2385    2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349   -1.4454    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8099   -1.3473    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    0.9525    2.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6139   -1.3995   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8870    0.7499   -2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.6861   -2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5539    0.7669   -3.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7080    2.0529   -2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1620   -1.0159    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6275   -1.8774    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3651   -0.2977    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    0.6303   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9607    2.0241   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    3.1373   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326    2.2946   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193   -0.7047    2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -2.3594    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -1.7318    2.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779   -2.7396    2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2981   -1.9380   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477    1.4031    2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763    3.3116    5.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8769    2.7099    4.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5437    1.4151    3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0957   -0.7682    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6433   -3.4096   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4167   -4.7018   -3.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5692   -2.9190   -4.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2692   -3.9127   -4.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
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  6 36  1  0
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  1 61  1  0
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 33 99  1  1
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 34101  1  0
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 59112  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.332  -0.331  -3.932  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.638  -0.756  -3.286  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.543  -2.076  -2.566  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.182  -3.050  -3.483  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.503  -1.984  -1.458  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.859  -0.828  -0.536  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.039  -0.752   0.556  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.957   0.098   0.385  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.752   1.227   1.292  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.713   1.667   1.398  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.101   2.504   0.333  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.410   3.757   0.210  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.348   1.943  -0.942  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.616   0.554   1.776  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.787   0.414   1.121  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.955   0.572   1.728  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.728  -0.766   1.790  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.218  -0.465   1.573  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.648   0.636   2.273  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.288  -0.084   0.086  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.577   0.319  -0.154  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.290  -0.550  -0.954  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.722   0.108  -2.216  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.941   0.959  -2.144  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.796   0.562  -1.020  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.984   0.854  -1.046  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.271  -0.177   0.141  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.411  -0.880   0.836  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.340  -1.154  -0.250  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.305   1.010  -0.102  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.975   2.163  -0.819  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.736   1.514   1.059  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.817  -0.726   1.653  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.584  -1.966   1.982  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.153  -0.769   0.428  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.284  -0.766  -0.229  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.250  -1.491  -0.915  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.588  -1.357  -0.550  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.926  -0.526   0.469  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.008   0.207   1.176  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.686   0.098   0.838  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.700   0.779   1.472  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.443   1.075   2.284  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.638   1.756   2.952  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.870   1.160   2.638  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.253   1.989   3.701  0.00  0.00           C+0
HETATM   47  O   UNK     0      -7.284   2.702   4.378  0.00  0.00           O+0
HETATM   48  C   UNK     0      -9.578   2.075   4.050  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.512   1.356   3.361  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.125   0.539   2.309  0.00  0.00           C+0
HETATM   51  O   UNK     0     -11.095  -0.161   1.648  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.804   0.434   1.939  0.00  0.00           C+0
HETATM   53  C   UNK     0      -8.346  -0.419   0.845  0.00  0.00           C+0
HETATM   54  O   UNK     0      -9.140  -1.097   0.178  0.00  0.00           O+0
HETATM   55  C   UNK     0      -4.863  -2.426  -1.968  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.835  -2.812  -2.967  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.602  -2.578  -4.182  0.00  0.00           O+0
HETATM   58  O   UNK     0      -7.062  -3.447  -2.744  0.00  0.00           O+0
HETATM   59  C   UNK     0      -7.893  -3.756  -3.844  0.00  0.00           C+0
HETATM   60  H   UNK     0      -2.053  -0.921  -4.810  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.471  -0.332  -3.246  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.471   0.753  -4.215  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.462  -0.713  -4.045  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.917   0.054  -2.573  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.259  -2.909  -3.836  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.535  -1.788  -1.904  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.501  -2.914  -0.919  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.574   0.065  -1.176  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.000   0.465  -0.692  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.388   2.105   1.016  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.064   0.992   2.329  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.664   2.382   2.294  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.149   4.094   1.245  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.498   3.660  -0.421  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.085   4.495  -0.229  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.149   2.592  -1.425  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.790   0.936  -0.946  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.499   2.031  -1.672  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.864   0.691   2.852  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.945   0.892   2.789  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.654  -1.238   2.772  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.435  -1.445   0.977  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.810  -1.347   1.780  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.985   0.953   2.924  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.063  -1.030  -0.472  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.614  -1.399  -1.230  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.887   0.750  -2.581  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.875  -0.686  -2.991  0.00  0.00           H+0
HETATM   89  H   UNK     0      10.554   0.767  -3.080  0.00  0.00           H+0
HETATM   90  H   UNK     0       9.708   2.053  -2.096  0.00  0.00           H+0
HETATM   91  H   UNK     0       9.800   0.564   0.833  0.00  0.00           H+0
HETATM   92  H   UNK     0      11.162  -1.016   1.917  0.00  0.00           H+0
HETATM   93  H   UNK     0      11.627  -1.877   0.385  0.00  0.00           H+0
HETATM   94  H   UNK     0      12.365  -0.298   0.726  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.512   0.630  -0.805  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.961   2.024  -1.939  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.476   3.137  -0.654  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.033   2.295  -0.509  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.019  -0.705   2.418  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.239  -2.359   1.216  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.241  -1.732   2.874  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.878  -2.740   2.355  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.298  -1.938  -1.117  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.748   1.403   2.197  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.476   3.312   5.152  0.00  0.00           H+0
HETATM  106  H   UNK     0      -9.877   2.710   4.871  0.00  0.00           H+0
HETATM  107  H   UNK     0     -11.544   1.415   3.625  0.00  0.00           H+0
HETATM  108  H   UNK     0     -11.096  -0.768   0.915  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.643  -3.410  -1.379  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.417  -4.702  -3.693  0.00  0.00           H+0
HETATM  111  H   UNK     0      -8.569  -2.919  -4.109  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.269  -3.913  -4.774  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3   63   64                                             
CONECT    3    2    4    5   55                                             
CONECT    4    3   65                                                       
CONECT    5    3    6   66   67                                             
CONECT    6    5    7   36   68                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   35   69                                             
CONECT    9    8   10   70   71                                             
CONECT   10    9   11   14   72                                             
CONECT   11   10   12   13                                                  
CONECT   12   11   73   74   75                                             
CONECT   13   11   76   77   78                                             
CONECT   14   10   15   33   79                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   32   80                                             
CONECT   17   16   18   81   82                                             
CONECT   18   17   19   20   83                                             
CONECT   19   18   84                                                       
CONECT   20   18   21   30   85                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   29   86                                             
CONECT   23   22   24   87   88                                             
CONECT   24   23   25   89   90                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   91                                             
CONECT   28   27   92   93   94                                             
CONECT   29   27   22                                                       
CONECT   30   20   31   32   95                                             
CONECT   31   30   96   97   98                                             
CONECT   32   30   16                                                       
CONECT   33   14   34   35   99                                             
CONECT   34   33  100  101  102                                             
CONECT   35   33    8                                                       
CONECT   36    6   37   41                                                  
CONECT   37   36   38   55                                                  
CONECT   38   37   39  103                                                  
CONECT   39   38   40   53                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   42   36                                                  
CONECT   42   41  104                                                       
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   52                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46  105                                                       
CONECT   48   46   49  106                                                  
CONECT   49   48   50  107                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50  108                                                       
CONECT   52   50   53   45                                                  
CONECT   53   52   54   39                                                  
CONECT   54   53                                                            
CONECT   55   37   56    3  109                                             
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58  110  111  112                                             
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    2                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    5                                                            
CONECT   68    6                                                            
CONECT   69    8                                                            
CONECT   70    9                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   12                                                            
CONECT   74   12                                                            
CONECT   75   12                                                            
CONECT   76   13                                                            
CONECT   77   13                                                            
CONECT   78   13                                                            
CONECT   79   14                                                            
CONECT   80   16                                                            
CONECT   81   17                                                            
CONECT   82   17                                                            
CONECT   83   18                                                            
CONECT   84   19                                                            
CONECT   85   20                                                            
CONECT   86   22                                                            
CONECT   87   23                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   24                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   28                                                            
CONECT   94   28                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   31                                                            
CONECT   98   31                                                            
CONECT   99   33                                                            
CONECT  100   34                                                            
CONECT  101   34                                                            
CONECT  102   34                                                            
CONECT  103   38                                                            
CONECT  104   42                                                            
CONECT  105   47                                                            
CONECT  106   48                                                            
CONECT  107   49                                                            
CONECT  108   51                                                            
CONECT  109   55                                                            
CONECT  110   59                                                            
CONECT  111   59                                                            
CONECT  112   59                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  236    0
END

RDKit          3D

112118  0  0  0  0  0  0  0  0999 V2000
   -2.3315   -0.3314   -3.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376   -0.7558   -3.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (1R,2R,4S)-4-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid	Generator

Chemical Formula

C₄₂H₅₃NO₁₆

Average Mass

827.8770 Da

Monoisotopic Mass

827.33643 Da

IUPAC Name

methyl (1R,2R,4S)-4-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)C2=C(C=C3C(=O)C4=C(O)C=CC(O)=C4C(=O)C3=C2O)[C@H]1C(=O)OC

InChI Identifier

InChI=1S/C42H53NO16/c1-8-42(52)16-27(31-20(35(42)41(51)53-7)13-21-32(37(31)49)38(50)34-25(46)10-9-24(45)33(34)36(21)48)57-29-14-22(43(5)6)39(18(3)55-29)59-30-15-26(47)40(19(4)56-30)58-28-12-11-23(44)17(2)54-28/h9-10,13,17-19,22,26-30,35,39-40,45-47,49,52H,8,11-12,14-16H2,1-7H3/t17-,18-,19-,22-,26-,27-,28-,29-,30-,35-,39+,40+,42+/m0/s1

InChI Key

STUJMJDONFVTGM-PSCMOPHJSA-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
Micromonospora	NPAtlas	1468980

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	2.73	ALOGPS
logP	4.38	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.5	ChemAxon
pKa (Strongest Basic)	8.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	237.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	205.85 m³·mol⁻¹	ChemAxon
Polarizability	87.37 Å³	ChemAxon
Number of Rings	7	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

NPA005320

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

144107

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

164365

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nair MG, Mishra SK, Putnam AR, Pandey RC: Antifungal anthracycline antibiotics, spartanamicins A and B from Micromonospora spp. J Antibiot (Tokyo). 1992 Nov;45(11):1738-45. doi: 10.7164/antibiotics.45.1738. [PubMed:1468980 ]

Showing NP-Card for Spartanamicin B (NP0005005)

MOL for NP0005005 (Spartanamicin B)

3D MOL for NP0005005 (Spartanamicin B)

3D SDF for NP0005005 (Spartanamicin B)

3D-SDF for NP0005005 (Spartanamicin B)

PDB for NP0005005 (Spartanamicin B)

3D PDB for NP0005005 (Spartanamicin B)

SMILES for NP0005005 (Spartanamicin B)

INCHI for NP0005005 (Spartanamicin B)

Structure for NP0005005 (Spartanamicin B)

3D Structure for NP0005005 (Spartanamicin B)