NP-MRD: Showing NP-Card for Sulfurmycin A (NP0021996)

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Record Information

Version

2.0

Created at

2021-01-06 07:13:47 UTC

Updated at

2021-07-15 17:37:51 UTC

NP-MRD ID

NP0021996

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sulfurmycin A

Provided By

NPAtlas

Description

Sulfurmycin A is found in Streptomyces, Streptomyces galilaeus and Streptomyces galilaeus OBB-111. Based on a literature review very few articles have been published on methyl (1R,2S,4S)-4-{[(2R,4S,5S,6R)-4-(dimethylamino)-5-{[(2R,4S,5S,6S)-4-hydroxy-6-methyl-5-{[(2S,6R)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108033D          

113119  0  0  0  0            999 V2000
   -6.7170   -4.2871   -1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8113   -3.2380   -1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5735   -2.2728   -2.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1707   -2.3485   -3.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332   -1.1912   -1.9976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0699   -0.2733   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2543   -0.4901   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6085    0.3875    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8328    1.4635    1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6237    1.6808    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    2.7601    0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756    0.8011   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    0.9529   -1.3978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0759   -0.0049   -1.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    0.6112   -0.5452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5701    0.0578    0.7942 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6158   -0.8973    0.7101 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8372   -1.4431    2.0154 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3301   -2.2132    2.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -0.4798    3.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -0.2417    0.0908 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6944    0.2906    1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226   -0.0727    0.7739 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5536   -0.9666    1.9102 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8328   -1.6000    1.3785 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5247   -2.0902    2.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6206   -0.6407    0.5573 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9714   -0.6082    0.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083   -0.7193   -0.2669 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6644   -1.9082   -0.3349 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1346   -1.5532   -0.3552 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4058   -0.3593    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4305   -0.2245    1.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3303    0.6946    0.6133 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8765    2.0853    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4958    0.4536   -0.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1456    0.8022    0.7533 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6850    1.2693    2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    1.0176    0.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660    0.8799   -0.8225 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2382    1.2112   -1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205    0.3253   -1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    0.8405   -2.8387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0310   -0.5154   -3.1649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8984   -1.2960   -3.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8611   -0.4050   -4.4049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1228    0.3231   -4.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0127    0.4869   -5.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4560    0.7979   -3.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2468    2.3768    2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400    3.3599    2.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5001    2.1840    2.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8959    3.0490    3.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0834    4.1124    4.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0809    2.8608    4.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8672    1.7869    4.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4659    0.9326    3.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2770    1.1062    2.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8631    0.1963    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5976   -0.7950    1.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4810   -3.9473   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1289   -4.6263   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1495   -5.1004   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399   -1.7485   -1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8557   -1.3249   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998    2.9867    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    1.9441   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    1.7274   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -0.5435    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114    0.8678    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -1.7533    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -3.0987    2.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -1.5562    3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -2.4775    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153   -0.7626    3.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968    0.5591    2.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -0.5154    3.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -0.9387   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -0.6814   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006   -0.3969    2.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022   -1.7524    2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103   -2.4927    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173   -2.9143    2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033   -0.8255   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821   -0.7991   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5191   -2.5245   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5613   -2.5906    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4267   -1.2457   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7778   -2.3793    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    0.4417    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9589    2.0980    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3076    2.7544    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7152    2.5186   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    1.4580    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751    2.0427    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792    1.7381    2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545    0.3922    2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    1.7053   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    1.1190   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290    0.5575   -2.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    2.2553   -2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098    1.6844   -3.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136    1.0089   -3.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -2.2105   -3.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378    0.2191   -5.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9478   -1.3772   -4.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4430    0.8378   -6.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8840    1.1402   -5.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4309   -0.5174   -5.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3494    4.7488    4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3898    3.5351    5.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8039    1.6472    4.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0578    0.0911    2.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  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
 17 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  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 21 40  1  0  0  0  0
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 40 42  1  0  0  0  0
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 43 44  1  0  0  0  0
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 44 46  1  0  0  0  0
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  9 50  1  0  0  0  0
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 44  5  1  0  0  0  0
 58 52  1  0  0  0  0
 12  6  1  0  0  0  0
 42 15  1  0  0  0  0
 59  8  1  0  0  0  0
 39 23  1  0  0  0  0
 36 29  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  5 64  1  1  0  0  0
  7 65  1  0  0  0  0
 11 66  1  0  0  0  0
 13 67  1  6  0  0  0
 15 68  1  1  0  0  0
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 17 71  1  6  0  0  0
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 41101  1  0  0  0  0
 43102  1  0  0  0  0
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 54110  1  0  0  0  0
 55111  1  0  0  0  0
 56112  1  0  0  0  0
 57113  1  0  0  0  0
M  END

     RDKit          3D

113119  0  0  0  0  0  0  0  0999 V2000
   -6.7170   -4.2871   -1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8113   -3.2380   -1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5735   -2.2728   -2.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1707   -2.3485   -3.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332   -1.1912   -1.9976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0699   -0.2733   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2543   -0.4901   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6085    0.3875    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8328    1.4635    1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6237    1.6808    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    2.7601    0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756    0.8011   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    0.9529   -1.3978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0759   -0.0049   -1.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    0.6112   -0.5452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5701    0.0578    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -0.8973    0.7101 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8372   -1.4431    2.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -2.2132    2.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -0.4798    3.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -0.2417    0.0908 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6944    0.2906    1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226   -0.0727    0.7739 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5536   -0.9666    1.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108033D          

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M  END
> <DATABASE_ID>
NP0021996

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C([H])=C4C(=C3O[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]6([H])O[C@@]([H])(C(=O)C([H])([H])C6([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C5([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C3([H])[H])C([H])([H])[C@](O[H])(C([H])([H])C(=O)C([H])([H])[H])[C@]4([H])C(=O)OC([H])([H])[H])C(=O)C2=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H53NO16/c1-18(45)16-43(53)17-29(34-23(36(43)42(52)54-7)13-24-35(39(34)51)38(50)33-22(37(24)49)9-8-10-27(33)47)58-31-14-25(44(5)6)40(20(3)56-31)60-32-15-28(48)41(21(4)57-32)59-30-12-11-26(46)19(2)55-30/h8-10,13,19-21,25,28-32,36,40-41,47-48,51,53H,11-12,14-17H2,1-7H3/t19-,20-,21+,25+,28+,29+,30-,31+,32-,36+,40-,41-,43-/m1/s1

> <INCHI_KEY>
BJOHUNBAORBLAE-WRABNSCVSA-N

> <FORMULA>
C43H53NO16

> <MOLECULAR_WEIGHT>
839.888

> <EXACT_MASS>
839.336434631

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
88.79147616282526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
3.4154724214428636

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.420973102701097

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8095359690803186

> <JCHEM_PKA_STRONGEST_BASIC>
7.278950207668994

> <JCHEM_POLAR_SURFACE_AREA>
234.11999999999998

> <JCHEM_REFRACTIVITY>
208.9283

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113119  0  0  0  0  0  0  0  0999 V2000
   -6.7170   -4.2871   -1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8113   -3.2380   -1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5735   -2.2728   -2.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1707   -2.3485   -3.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332   -1.1912   -1.9976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0699   -0.2733   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2543   -0.4901   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6085    0.3875    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8328    1.4635    1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6237    1.6808    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    2.7601    0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756    0.8011   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    0.9529   -1.3978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0759   -0.0049   -1.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    0.6112   -0.5452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5701    0.0578    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -0.8973    0.7101 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8372   -1.4431    2.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -2.2132    2.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -0.4798    3.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -0.2417    0.0908 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.0226   -0.0727    0.7739 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5536   -0.9666    1.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8328   -1.6000    1.3785 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.1346   -1.5532   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4058   -0.3593    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4305   -0.2245    1.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3303    0.6946    0.6133 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8765    2.0853    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4958    0.4536   -0.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1456    0.8022    0.7533 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6850    1.2693    2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    1.0176    0.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660    0.8799   -0.8225 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2382    1.2112   -1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205    0.3253   -1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    0.8405   -2.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310   -0.5154   -3.1649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8984   -1.2960   -3.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8611   -0.4050   -4.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1228    0.3231   -4.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0127    0.4869   -5.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4560    0.7979   -3.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2468    2.3768    2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400    3.3599    2.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5001    2.1840    2.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8959    3.0490    3.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0834    4.1124    4.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0809    2.8608    4.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8672    1.7869    4.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4659    0.9326    3.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2770    1.1062    2.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8631    0.1963    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5976   -0.7950    1.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4810   -3.9473   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1289   -4.6263   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1495   -5.1004   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399   -1.7485   -1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8557   -1.3249   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998    2.9867    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    1.9441   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    1.7274   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -0.5435    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114    0.8678    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -1.7533    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -3.0987    2.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -1.5562    3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -2.4775    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153   -0.7626    3.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968    0.5591    2.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -0.5154    3.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -0.9387   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -0.6814   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006   -0.3969    2.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022   -1.7524    2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103   -2.4927    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173   -2.9143    2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0821   -0.7991   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4267   -1.2457   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7778   -2.3793    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    0.4417    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9589    2.0980    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3076    2.7544    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7152    2.5186   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    1.4580    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751    2.0427    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792    1.7381    2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545    0.3922    2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    1.7053   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    1.1190   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290    0.5575   -2.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    2.2553   -2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098    1.6844   -3.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136    1.0089   -3.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -2.2105   -3.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378    0.2191   -5.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9478   -1.3772   -4.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4430    0.8378   -6.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8840    1.1402   -5.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4309   -0.5174   -5.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3494    4.7488    4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3898    3.5351    5.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8039    1.6472    4.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0578    0.0911    2.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
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  9 10  1  0
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 27 37  1  0
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  1 61  1  0
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 34 90  1  1
 35 91  1  0
 35 92  1  0
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 37 94  1  6
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 41 99  1  0
 41100  1  0
 41101  1  0
 43102  1  0
 43103  1  0
 45104  1  0
 46105  1  0
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 55111  1  0
 56112  1  0
 57113  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      -6.717  -4.287  -1.585  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.811  -3.238  -1.316  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.574  -2.273  -2.272  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.171  -2.349  -3.356  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.633  -1.191  -1.998  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.070  -0.273  -0.944  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.254  -0.490  -0.284  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.609   0.388   0.714  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.833   1.464   1.075  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.624   1.681   0.397  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.869   2.760   0.778  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.276   0.801  -0.599  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.016   0.953  -1.398  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.076  -0.005  -1.049  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.935   0.611  -0.545  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.570   0.058   0.794  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.616  -0.897   0.710  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.837  -1.443   2.015  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.330  -2.213   2.431  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.127  -0.480   3.028  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.805  -0.242   0.091  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.694   0.291   1.004  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.023  -0.073   0.774  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.554  -0.967   1.910  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.833  -1.600   1.379  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.525  -2.090   2.482  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.621  -0.641   0.557  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.971  -0.608   0.838  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.808  -0.719  -0.267  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.664  -1.908  -0.335  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.135  -1.553  -0.355  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.406  -0.359   0.491  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.431  -0.225   1.058  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.330   0.695   0.613  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.877   2.085   0.641  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.496   0.454  -0.500  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.146   0.802   0.753  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.685   1.269   2.104  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.827   1.018   0.707  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.266   0.880  -0.823  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.238   1.211  -1.912  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.121   0.325  -1.419  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.438   0.841  -2.839  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.031  -0.515  -3.165  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.898  -1.296  -3.568  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.861  -0.405  -4.405  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.123   0.323  -4.272  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.013   0.487  -5.445  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.456   0.798  -3.214  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.247   2.377   2.146  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.540   3.360   2.478  0.00  0.00           O+0
HETATM   52  C   UNK     0      -7.500   2.184   2.876  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.896   3.049   3.892  0.00  0.00           C+0
HETATM   54  O   UNK     0      -7.083   4.112   4.215  0.00  0.00           O+0
HETATM   55  C   UNK     0      -9.081   2.861   4.574  0.00  0.00           C+0
HETATM   56  C   UNK     0      -9.867   1.787   4.222  0.00  0.00           C+0
HETATM   57  C   UNK     0      -9.466   0.933   3.212  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.277   1.106   2.514  0.00  0.00           C+0
HETATM   59  C   UNK     0      -7.863   0.196   1.446  0.00  0.00           C+0
HETATM   60  O   UNK     0      -8.598  -0.795   1.129  0.00  0.00           O+0
HETATM   61  H   UNK     0      -7.481  -3.947  -2.305  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.129  -4.626  -0.617  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.149  -5.100  -2.049  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.740  -1.749  -1.494  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.856  -1.325  -0.568  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.000   2.987   0.356  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.607   1.944  -1.231  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.106   1.727  -0.513  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.436  -0.544   1.178  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.411   0.868   1.521  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.260  -1.753   0.062  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.047  -3.099   2.976  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.939  -1.556   3.082  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.928  -2.478   1.542  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.115  -0.763   3.483  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.197   0.559   2.700  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.375  -0.515   3.850  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.369  -0.939  -0.569  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.121  -0.681  -0.154  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.801  -0.397   2.801  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.802  -1.752   2.060  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.510  -2.493   0.786  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.017  -2.914   2.320  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.403  -0.826  -0.514  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.082  -0.799  -1.144  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.519  -2.525  -1.270  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.561  -2.591   0.567  0.00  0.00           H+0
HETATM   88  H   UNK     0      11.427  -1.246  -1.398  0.00  0.00           H+0
HETATM   89  H   UNK     0      11.778  -2.379   0.014  0.00  0.00           H+0
HETATM   90  H   UNK     0       9.738   0.442   1.512  0.00  0.00           H+0
HETATM   91  H   UNK     0      11.959   2.098   0.856  0.00  0.00           H+0
HETATM   92  H   UNK     0      10.308   2.754   1.327  0.00  0.00           H+0
HETATM   93  H   UNK     0      10.715   2.519  -0.385  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.694   1.458   0.001  0.00  0.00           H+0
HETATM   95  H   UNK     0       7.475   2.043   2.004  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.879   1.738   2.715  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.054   0.392   2.691  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.967   1.705  -0.180  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.297   1.119  -1.585  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.029   0.558  -2.794  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.125   2.255  -2.263  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.110   1.684  -3.075  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.514   1.009  -3.458  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.108  -2.211  -3.313  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.238   0.219  -5.141  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.948  -1.377  -4.978  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.443   0.838  -6.331  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.884   1.140  -5.216  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.431  -0.517  -5.696  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.349   4.749   4.947  0.00  0.00           H+0
HETATM  111  H   UNK     0      -9.390   3.535   5.366  0.00  0.00           H+0
HETATM  112  H   UNK     0     -10.804   1.647   4.769  0.00  0.00           H+0
HETATM  113  H   UNK     0     -10.058   0.091   2.920  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   44   64                                             
CONECT    6    5    7   12                                                  
CONECT    7    6    8   65                                                  
CONECT    8    7    9   59                                                  
CONECT    9    8   10   50                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   66                                                       
CONECT   12   10   13    6                                                  
CONECT   13   12   14   43   67                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   42   68                                             
CONECT   16   15   17   69   70                                             
CONECT   17   16   18   21   71                                             
CONECT   18   17   19   20                                                  
CONECT   19   18   72   73   74                                             
CONECT   20   18   75   76   77                                             
CONECT   21   17   22   40   78                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   39   79                                             
CONECT   24   23   25   80   81                                             
CONECT   25   24   26   27   82                                             
CONECT   26   25   83                                                       
CONECT   27   25   28   37   84                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   36   85                                             
CONECT   30   29   31   86   87                                             
CONECT   31   30   32   88   89                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   90                                             
CONECT   35   34   91   92   93                                             
CONECT   36   34   29                                                       
CONECT   37   27   38   39   94                                             
CONECT   38   37   95   96   97                                             
CONECT   39   37   23                                                       
CONECT   40   21   41   42   98                                             
CONECT   41   40   99  100  101                                             
CONECT   42   40   15                                                       
CONECT   43   13   44  102  103                                             
CONECT   44   43   45   46    5                                             
CONECT   45   44  104                                                       
CONECT   46   44   47  105  106                                             
CONECT   47   46   48   49                                                  
CONECT   48   47  107  108  109                                             
CONECT   49   47                                                            
CONECT   50    9   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   58                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53  110                                                       
CONECT   55   53   56  111                                                  
CONECT   56   55   57  112                                                  
CONECT   57   56   58  113                                                  
CONECT   58   57   59   52                                                  
CONECT   59   58   60    8                                                  
CONECT   60   59                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    5                                                            
CONECT   65    7                                                            
CONECT   66   11                                                            
CONECT   67   13                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   19                                                            
CONECT   73   19                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   27                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   31                                                            
CONECT   89   31                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   35                                                            
CONECT   93   35                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   38                                                            
CONECT   97   38                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   41                                                            
CONECT  101   41                                                            
CONECT  102   43                                                            
CONECT  103   43                                                            
CONECT  104   45                                                            
CONECT  105   46                                                            
CONECT  106   46                                                            
CONECT  107   48                                                            
CONECT  108   48                                                            
CONECT  109   48                                                            
CONECT  110   54                                                            
CONECT  111   55                                                            
CONECT  112   56                                                            
CONECT  113   57                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  238    0
END

RDKit          3D

113119  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

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

Chemical Formula

C₄₃H₅₃NO₁₆

Average Mass

839.8880 Da

Monoisotopic Mass

839.33643 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H]1C2=C([C@H](C[C@]1(O)CC(C)=O)O[C@H]1C[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)O1)N(C)C)C(O)=C1C(=O)C3=C(C=CC=C3O)C(=O)C1=C2

InChI Identifier

InChI=1S/C43H53NO16/c1-18(45)16-43(53)17-29(34-23(36(43)42(52)54-7)13-24-35(39(34)51)38(50)33-22(37(24)49)9-8-10-27(33)47)58-31-14-25(44(5)6)40(20(3)56-31)60-32-15-28(48)41(21(4)57-32)59-30-12-11-26(46)19(2)55-30/h8-10,13,19-21,25,28-32,36,40-41,47-48,51,53H,11-12,14-17H2,1-7H3/t19-,20-,21+,25+,28+,29+,30-,31+,32-,36+,40-,41-,43-/m1/s1

InChI Key

BJOHUNBAORBLAE-WRABNSCVSA-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	6944302
Streptomyces galilaeus	LOTUS Database	35616633
Streptomyces galilaeus OBB-111	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.59	ALOGPS
logP	3.42	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	7.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	234.12 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	208.93 m³·mol⁻¹	ChemAxon
Polarizability	88.79 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

NPA021033

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443096

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589102

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sulfurmycin A (NP0021996)

MOL for NP0021996 (Sulfurmycin A)

3D MOL for NP0021996 (Sulfurmycin A)

3D SDF for NP0021996 (Sulfurmycin A)

3D-SDF for NP0021996 (Sulfurmycin A)

PDB for NP0021996 (Sulfurmycin A)

3D PDB for NP0021996 (Sulfurmycin A)

SMILES for NP0021996 (Sulfurmycin A)

INCHI for NP0021996 (Sulfurmycin A)

Structure for NP0021996 (Sulfurmycin A)

3D Structure for NP0021996 (Sulfurmycin A)