NP-MRD: Showing NP-Card for lyngbyabellin E (NP0028847)

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Record Information

Version

2.0

Created at

2021-06-19 20:37:26 UTC

Updated at

2021-06-29 23:55:52 UTC

NP-MRD ID

NP0028847

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lyngbyabellin E

Provided By

JEOL Database JEOL Logo

Description

lyngbyabellin E is found in Lyngbya majuscula. lyngbyabellin E was first documented in 2005 (Han, B., et al.). Based on a literature review very few articles have been published on N-[(3R,4S)-3-(acetyloxy)-1-{[(5R,12S,13S,16S)-12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-13-methyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.1⁶,⁹]Henicosa-1(19),6(21),8,17(20)-tetraen-5-yl]oxy}-6-methyl-1-oxoheptan-4-yl]butanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122373D          

107109  0  0  0  0            999 V2000
    0.6273    3.8621    1.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052    3.5630    0.6329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3456    4.5823   -0.5001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3955    4.2677   -1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    4.7802   -1.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    3.3401   -2.4755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    2.8273   -3.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0884    2.4907   -4.8040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6995    3.7103   -5.6688 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2810    4.6598   -4.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    3.2241   -6.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769    1.5851   -3.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7614    0.4915   -2.4585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5385   -0.7835   -2.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -1.4386   -3.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -1.0975   -0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157   -2.3662   -0.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8283   -2.3663    0.7259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7296   -2.1467    1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435   -2.4046    2.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -2.7020    3.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007   -2.3061    3.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869   -2.4719    5.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549   -2.3186    5.5519 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -2.0425    3.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -2.0499    3.0636 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498   -1.8507    3.5131 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2540   -0.4021    3.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3985    0.0162    1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    0.6269    4.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -0.2869    2.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   -2.8348    2.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -3.2587    2.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015   -2.8257    2.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -4.3556    1.2817 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8301   -5.5969    1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -3.9133   -0.1446 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8730   -2.6067   -0.5718 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5541   -2.2014   -2.0220 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5535   -1.0366   -2.1216 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1764    0.3735   -2.1989 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1671    0.6958   -1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435    1.5891   -2.1358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0034    0.5897   -3.7841 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -3.7558   -0.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -4.8061   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171   -5.8534   -1.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -4.5803   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223   -5.5659   -1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -4.9976   -1.5248 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983   -3.4659   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -3.3696   -0.7390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594    1.9738   -1.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957    2.6275   -2.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4638    3.0551   -1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0655    2.8004   -3.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752    4.8595    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419    3.8119    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508    3.1330    2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062    3.5648    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409    2.5516    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    4.5865   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300    5.5948   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    2.9454   -2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    3.6241   -3.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    1.9207   -4.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104    1.8343   -5.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101    4.2734   -5.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    5.4263   -5.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    4.1225   -4.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    5.1880   -4.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    4.0694   -7.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    2.5785   -7.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    2.6560   -6.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830    1.1754   -3.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274    0.2648   -3.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376    0.7766   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831   -2.4859   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5381   -1.5427    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210   -3.3180    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -2.6806    5.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012   -2.0845    4.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -0.7322    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490    0.1706    2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    0.9523    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.6196    3.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375    0.3654    4.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    0.7078    4.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754   -0.9304    3.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397   -4.6091    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -5.8902    2.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524   -5.4248    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919   -6.4421    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390   -4.6881   -0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571   -2.7475   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973   -1.7949    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471   -3.0628   -2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4879   -1.9441   -2.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -1.0933   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438   -1.1964   -3.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    0.5953   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398    0.0348   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.7237   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756   -6.5766   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2433    3.7624   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8007    3.5597   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9271    2.1833   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0  0  0  0
 17 51  1  0  0  0  0
 52 48  1  0  0  0  0
 48 46  1  0  0  0  0
 45 46  1  0  0  0  0
 33 35  1  0  0  0  0
 46 47  2  0  0  0  0
 48 49  2  0  0  0  0
 28 29  1  0  0  0  0
 35 37  1  0  0  0  0
 28 30  1  0  0  0  0
 49 50  1  0  0  0  0
 28 31  1  6  0  0  0
 37 38  1  0  0  0  0
 41 43  1  6  0  0  0
 26 22  1  0  0  0  0
 41 44  1  0  0  0  0
 38 39  1  0  0  0  0
 33 34  2  0  0  0  0
 22 23  2  0  0  0  0
 35 36  1  0  0  0  0
 39 40  1  0  0  0  0
 16 14  1  0  0  0  0
 23 24  1  0  0  0  0
 14 13  1  0  0  0  0
 40 41  1  0  0  0  0
 14 15  2  0  0  0  0
 24 25  1  0  0  0  0
 41 42  1  0  0  0  0
 12 53  1  0  0  0  0
 50 51  1  0  0  0  0
 53 54  1  0  0  0  0
 37 45  1  0  0  0  0
 54 55  1  0  0  0  0
 27 25  1  0  0  0  0
 54 56  2  0  0  0  0
 25 26  2  0  0  0  0
 12  7  1  0  0  0  0
 22 20  1  0  0  0  0
  7  6  1  0  0  0  0
 27 28  1  0  0  0  0
  6  4  1  0  0  0  0
 20 21  2  0  0  0  0
  4  3  1  0  0  0  0
 51 52  2  0  0  0  0
  3  2  1  0  0  0  0
 20 19  1  0  0  0  0
  2  1  1  0  0  0  0
  4  5  2  0  0  0  0
 19 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 18 17  1  0  0  0  0
  9 10  1  0  0  0  0
 32 33  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 27 32  1  0  0  0  0
 49104  1  0  0  0  0
 23 81  1  0  0  0  0
 27 82  1  1  0  0  0
 35 90  1  6  0  0  0
 37 94  1  6  0  0  0
 38 95  1  0  0  0  0
 38 96  1  0  0  0  0
 39 97  1  0  0  0  0
 39 98  1  0  0  0  0
 40 99  1  0  0  0  0
 40100  1  0  0  0  0
 42101  1  0  0  0  0
 42102  1  0  0  0  0
 42103  1  0  0  0  0
 18 79  1  0  0  0  0
 18 80  1  0  0  0  0
 17 78  1  6  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
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 31 89  1  0  0  0  0
 36 91  1  0  0  0  0
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 13 76  1  0  0  0  0
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 12 75  1  6  0  0  0
 55105  1  0  0  0  0
 55106  1  0  0  0  0
 55107  1  0  0  0  0
  7 65  1  6  0  0  0
  6 64  1  0  0  0  0
  3 62  1  0  0  0  0
  3 63  1  0  0  0  0
  2 60  1  0  0  0  0
  2 61  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  8 66  1  0  0  0  0
  8 67  1  0  0  0  0
  9 68  1  6  0  0  0
 10 69  1  0  0  0  0
 10 70  1  0  0  0  0
 10 71  1  0  0  0  0
 11 72  1  0  0  0  0
 11 73  1  0  0  0  0
 11 74  1  0  0  0  0
M  END

     RDKit          3D

107109  0  0  0  0  0  0  0  0999 V2000
    0.6273    3.8621    1.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052    3.5630    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456    4.5823   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    4.2677   -1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    4.7802   -1.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    3.3401   -2.4755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    2.8273   -3.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0884    2.4907   -4.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995    3.7103   -5.6688 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2810    4.6598   -4.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    3.2241   -6.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769    1.5851   -3.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7614    0.4915   -2.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385   -0.7835   -2.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -1.4386   -3.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -1.0975   -0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157   -2.3662   -0.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8283   -2.3663    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -2.1467    1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435   -2.4046    2.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -2.7020    3.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007   -2.3061    3.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869   -2.4719    5.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549   -2.3186    5.5519 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -2.0425    3.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -2.0499    3.0636 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498   -1.8507    3.5131 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2540   -0.4021    3.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3985    0.0162    1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    0.6269    4.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -0.2869    2.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   -2.8348    2.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -3.2587    2.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192122373D          

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M  END
> <DATABASE_ID>
NP0028847

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C2=C([H])SC(=N2)[C@]([H])(OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC(=O)C2=C([H])SC1=N2)C([H])([H])C([H])([H])C([H])([H])C(Cl)(Cl)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H51Cl2N3O12S2/c1-9-11-28(44)40-22(14-19(2)3)26(51-21(5)43)15-29(45)52-27-16-50-34(47)23-17-56-32(42-23)30(36(6,7)49)54-33(46)20(4)25(12-10-13-37(8,38)39)53-35(48)24-18-55-31(27)41-24/h17-20,22,25-27,30,49H,9-16H2,1-8H3,(H,40,44)/t20-,22-,25-,26+,27+,30+/m0/s1

> <INCHI_KEY>
UQKCUAHEIXPDOS-GCKMHMQYSA-N

> <FORMULA>
C37H51Cl2N3O12S2

> <MOLECULAR_WEIGHT>
864.84

> <EXACT_MASS>
863.2291218

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
85.66712186183807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,12S,13S,16S)-12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-13-methyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.1^{6,9}]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl (3R,4S)-3-(acetyloxy)-4-butanamido-6-methylheptanoate

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
6.0699004819999995

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.697963965064794

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.84362418950527

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5522063624360823

> <JCHEM_POLAR_SURFACE_AREA>
206.60999999999999

> <JCHEM_REFRACTIVITY>
205.26189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,12S,13S,16S)-12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-13-methyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.1^{6,9}]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl (3R,4S)-3-(acetyloxy)-4-butanamido-6-methylheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107109  0  0  0  0  0  0  0  0999 V2000
    0.6273    3.8621    1.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052    3.5630    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456    4.5823   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    4.2677   -1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    4.7802   -1.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    3.3401   -2.4755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    2.8273   -3.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0884    2.4907   -4.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995    3.7103   -5.6688 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2810    4.6598   -4.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    3.2241   -6.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7614    0.4915   -2.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385   -0.7835   -2.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -1.4386   -3.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -1.0975   -0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157   -2.3662   -0.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7296   -2.1467    1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0295   -2.7020    3.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5869   -2.4719    5.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549   -2.3186    5.5519 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -2.0425    3.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -2.0499    3.0636 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498   -1.8507    3.5131 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2540   -0.4021    3.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3985    0.0162    1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    0.6269    4.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -0.2869    2.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4502   -3.2587    2.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015   -2.8257    2.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -4.3556    1.2817 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8301   -5.5969    1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -3.9133   -0.1446 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8730   -2.6067   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541   -2.2014   -2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -1.0366   -2.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764    0.3735   -2.1989 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1671    0.6958   -1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435    1.5891   -2.1358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0034    0.5897   -3.7841 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -3.7558   -0.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -4.8061   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171   -5.8534   -1.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -4.5803   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223   -5.5659   -1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -4.9976   -1.5248 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983   -3.4659   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -3.3696   -0.7390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594    1.9738   -1.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957    2.6275   -2.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4638    3.0551   -1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0655    2.8004   -3.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752    4.8595    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419    3.8119    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508    3.1330    2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062    3.5648    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409    2.5516    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    4.5865   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300    5.5948   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    2.9454   -2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    3.6241   -3.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    1.9207   -4.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6101    4.2734   -5.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    5.4263   -5.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    4.1225   -4.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    5.1880   -4.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    4.0694   -7.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8285    2.6560   -6.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1831   -2.4859   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5381   -1.5427    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210   -3.3180    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7375    0.3654    4.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    0.7078    4.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754   -0.9304    3.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397   -4.6091    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -5.8902    2.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524   -5.4248    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919   -6.4421    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390   -4.6881   -0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571   -2.7475   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973   -1.7949    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471   -3.0628   -2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9438   -1.1964   -3.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0398    0.0348   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.7237   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756   -6.5766   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2433    3.7624   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8007    3.5597   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9271    2.1833   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 17 51  1  0
 52 48  1  0
 48 46  1  0
 45 46  1  0
 33 35  1  0
 46 47  2  0
 48 49  2  0
 28 29  1  0
 35 37  1  0
 28 30  1  0
 49 50  1  0
 28 31  1  6
 37 38  1  0
 41 43  1  6
 26 22  1  0
 41 44  1  0
 38 39  1  0
 33 34  2  0
 22 23  2  0
 35 36  1  0
 39 40  1  0
 16 14  1  0
 23 24  1  0
 14 13  1  0
 40 41  1  0
 14 15  2  0
 24 25  1  0
 41 42  1  0
 12 53  1  0
 50 51  1  0
 53 54  1  0
 37 45  1  0
 54 55  1  0
 27 25  1  0
 54 56  2  0
 25 26  2  0
 12  7  1  0
 22 20  1  0
  7  6  1  0
 27 28  1  0
  6  4  1  0
 20 21  2  0
  4  3  1  0
 51 52  2  0
  3  2  1  0
 20 19  1  0
  2  1  1  0
  4  5  2  0
 19 18  1  0
  7  8  1  0
  8  9  1  0
 18 17  1  0
  9 10  1  0
 32 33  1  0
  9 11  1  0
 12 13  1  0
 27 32  1  0
 49104  1  0
 23 81  1  0
 27 82  1  1
 35 90  1  6
 37 94  1  6
 38 95  1  0
 38 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 40100  1  0
 42101  1  0
 42102  1  0
 42103  1  0
 18 79  1  0
 18 80  1  0
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 29 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  0
 36 91  1  0
 36 92  1  0
 36 93  1  0
 13 76  1  0
 13 77  1  0
 12 75  1  6
 55105  1  0
 55106  1  0
 55107  1  0
  7 65  1  6
  6 64  1  0
  3 62  1  0
  3 63  1  0
  2 60  1  0
  2 61  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  6
 10 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 11 74  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.627   3.862   1.706  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.405   3.563   0.633  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.346   4.582  -0.500  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.395   4.268  -1.543  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.510   4.780  -1.521  0.00  0.00           O+0
HETATM    6  N   UNK     0      -0.990   3.340  -2.475  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.879   2.827  -3.521  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.088   2.491  -4.804  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.700   3.710  -5.669  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.281   4.660  -4.981  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.092   3.224  -6.989  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.677   1.585  -3.008  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.761   0.492  -2.458  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.539  -0.784  -2.297  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.981  -1.439  -3.232  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.681  -1.097  -0.985  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.316  -2.366  -0.723  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.828  -2.366   0.726  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.730  -2.147   1.620  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.943  -2.405   2.937  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.029  -2.702   3.421  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.701  -2.306   3.701  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.587  -2.472   5.068  0.00  0.00           C+0
HETATM   24  S   UNK     0       0.055  -2.319   5.552  0.00  0.00           S+0
HETATM   25  C   UNK     0       0.508  -2.042   3.916  0.00  0.00           C+0
HETATM   26  N   UNK     0      -0.491  -2.050   3.064  0.00  0.00           N+0
HETATM   27  C   UNK     0       1.950  -1.851   3.513  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.254  -0.402   3.001  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.399   0.016   1.799  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.100   0.627   4.127  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.622  -0.287   2.548  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.176  -2.835   2.474  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.450  -3.259   2.319  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.402  -2.826   2.961  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.570  -4.356   1.282  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.830  -5.597   1.776  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.174  -3.913  -0.145  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.873  -2.607  -0.572  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.554  -2.201  -2.022  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.554  -1.037  -2.122  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.176   0.374  -2.199  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.167   0.696  -1.086  0.00  0.00           C+0
HETATM   43 Cl   UNK     0       1.843   1.589  -2.136  0.00  0.00          Cl+0
HETATM   44 Cl   UNK     0       4.003   0.590  -3.784  0.00  0.00          Cl+0
HETATM   45  O   UNK     0       1.748  -3.756  -0.298  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.077  -4.806  -0.871  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.617  -5.853  -1.214  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.364  -4.580  -1.026  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.222  -5.566  -1.483  0.00  0.00           C+0
HETATM   50  S   UNK     0      -2.833  -4.998  -1.525  0.00  0.00           S+0
HETATM   51  C   UNK     0      -2.298  -3.466  -0.946  0.00  0.00           C+0
HETATM   52  N   UNK     0      -0.996  -3.370  -0.739  0.00  0.00           N+0
HETATM   53  O   UNK     0      -3.559   1.974  -1.927  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.696   2.628  -2.297  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.464   3.055  -1.085  0.00  0.00           C+0
HETATM   56  O   UNK     0      -5.066   2.800  -3.450  0.00  0.00           O+0
HETATM   57  H   UNK     0       0.475   4.859   2.131  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.642   3.812   1.299  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.551   3.133   2.519  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.406   3.565   1.081  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.241   2.552   0.243  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.646   4.587  -0.967  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.530   5.595  -0.123  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.058   2.945  -2.394  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.594   3.624  -3.755  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.184   1.921  -4.559  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.710   1.834  -5.427  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.610   4.273  -5.910  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.636   5.426  -5.679  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.155   4.122  -4.599  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.193   5.188  -4.150  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.148   4.069  -7.643  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.794   2.579  -7.528  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.829   2.656  -6.817  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.283   1.175  -3.827  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.927   0.265  -3.130  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.338   0.777  -1.488  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.183  -2.486  -1.385  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.538  -1.543   0.863  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.321  -3.318   0.958  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.370  -2.681   5.784  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.601  -2.084   4.366  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.448  -0.732   1.003  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.349   0.171   2.066  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.769   0.952   1.366  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.426   1.620   3.794  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.737   0.365   4.980  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.067   0.708   4.476  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.175  -0.930   3.038  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.640  -4.609   1.250  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.191  -5.890   2.768  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.752  -5.425   1.865  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.992  -6.442   1.100  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.539  -4.688  -0.833  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.957  -2.748  -0.479  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.597  -1.795   0.107  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.147  -3.063  -2.566  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.488  -1.944  -2.534  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.849  -1.093  -1.283  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.944  -1.196  -3.022  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.702   0.595  -0.101  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.040   0.035  -1.112  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.541   1.724  -1.165  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.976  -6.577  -1.780  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.243   3.762  -1.382  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.801   3.560  -0.378  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.927   2.183  -0.617  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    3    1   60   61                                             
CONECT    3    4    2   62   63                                             
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    7    4   64                                                  
CONECT    7   12    6    8   65                                             
CONECT    8    7    9   66   67                                             
CONECT    9    8   10   11   68                                             
CONECT   10    9   69   70   71                                             
CONECT   11    9   72   73   74                                             
CONECT   12   53    7   13   75                                             
CONECT   13   14   12   76   77                                             
CONECT   14   16   13   15                                                  
CONECT   15   14                                                            
CONECT   16   17   14                                                       
CONECT   17   16   51   18   78                                             
CONECT   18   19   17   79   80                                             
CONECT   19   20   18                                                       
CONECT   20   22   21   19                                                  
CONECT   21   20                                                            
CONECT   22   26   23   20                                                  
CONECT   23   22   24   81                                                  
CONECT   24   23   25                                                       
CONECT   25   24   27   26                                                  
CONECT   26   22   25                                                       
CONECT   27   25   28   32   82                                             
CONECT   28   29   30   31   27                                             
CONECT   29   28   83   84   85                                             
CONECT   30   28   86   87   88                                             
CONECT   31   28   89                                                       
CONECT   32   33   27                                                       
CONECT   33   35   34   32                                                  
CONECT   34   33                                                            
CONECT   35   33   37   36   90                                             
CONECT   36   35   91   92   93                                             
CONECT   37   35   38   45   94                                             
CONECT   38   37   39   95   96                                             
CONECT   39   38   40   97   98                                             
CONECT   40   39   41   99  100                                             
CONECT   41   43   44   40   42                                             
CONECT   42   41  101  102  103                                             
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   46   37                                                       
CONECT   46   48   45   47                                                  
CONECT   47   46                                                            
CONECT   48   52   46   49                                                  
CONECT   49   48   50  104                                                  
CONECT   50   49   51                                                       
CONECT   51   17   50   52                                                  
CONECT   52   48   51                                                       
CONECT   53   12   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54  105  106  107                                             
CONECT   56   54                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    3                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69   10                                                            
CONECT   70   10                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   11                                                            
CONECT   74   11                                                            
CONECT   75   12                                                            
CONECT   76   13                                                            
CONECT   77   13                                                            
CONECT   78   17                                                            
CONECT   79   18                                                            
CONECT   80   18                                                            
CONECT   81   23                                                            
CONECT   82   27                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   36                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   38                                                            
CONECT   97   39                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   40                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   42                                                            
CONECT  104   49                                                            
CONECT  105   55                                                            
CONECT  106   55                                                            
CONECT  107   55                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  218    0
END

RDKit          3D

107109  0  0  0  0  0  0  0  0999 V2000
    0.6273    3.8621    1.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052    3.5630    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456    4.5823   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    4.2677   -1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    4.7802   -1.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    3.3401   -2.4755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    2.8273   -3.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0884    2.4907   -4.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995    3.7103   -5.6688 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2810    4.6598   -4.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    3.2241   -6.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769    1.5851   -3.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7614    0.4915   -2.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385   -0.7835   -2.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -1.4386   -3.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -1.0975   -0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157   -2.3662   -0.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8283   -2.3663    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -2.1467    1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435   -2.4046    2.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -2.7020    3.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007   -2.3061    3.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869   -2.4719    5.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549   -2.3186    5.5519 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -2.0425    3.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
N-[(3R,4S)-3-(Acetyloxy)-1-{[(5R,12S,13S,16S)-12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-13-methyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.1,]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl]oxy}-6-methyl-1-oxoheptan-4-yl]butanimidate	Generator

Chemical Formula

C₃₇H₅₁Cl₂N₃O₁₂S₂

Average Mass

864.8400 Da

Monoisotopic Mass

863.22912 Da

IUPAC Name

(5R,12S,13S,16S)-12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-13-methyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.1^{6,9}]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl (3R,4S)-3-(acetyloxy)-4-butanamido-6-methylheptanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C2=C([H])SC(=N2)[C@]([H])(OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC(=O)C2=C([H])SC1=N2)C([H])([H])C([H])([H])C([H])([H])C(Cl)(Cl)C([H])([H])[H]

InChI Identifier

InChI=1S/C37H51Cl2N3O12S2/c1-9-11-28(44)40-22(14-19(2)3)26(51-21(5)43)15-29(45)52-27-16-50-34(47)23-17-56-32(42-23)30(36(6,7)49)54-33(46)20(4)25(12-10-13-37(8,38)39)53-35(48)24-18-55-31(27)41-24/h17-20,22,25-27,30,49H,9-16H2,1-8H3,(H,40,44)/t20-,22-,25-,26+,27+,30+/m0/s1

InChI Key

UQKCUAHEIXPDOS-GCKMHMQYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lyngbya majuscula	JEOL database	Han, B., et al, Tetrahedron 61, 11723 (2005)

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	5.1	ALOGPS
logP	6.07	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.84	ChemAxon
pKa (Strongest Basic)	-0.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	206.61 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	205.26 m³·mol⁻¹	ChemAxon
Polarizability	85.67 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9796795

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11622047

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Han, B., et al. (2005). Han, B., et al, Tetrahedron 61, 11723 (2005). Tetrahedron.

Showing NP-Card for lyngbyabellin E (NP0028847)

MOL for NP0028847 (lyngbyabellin E)

3D MOL for NP0028847 (lyngbyabellin E)

3D SDF for NP0028847 (lyngbyabellin E)

3D-SDF for NP0028847 (lyngbyabellin E)

PDB for NP0028847 (lyngbyabellin E)

3D PDB for NP0028847 (lyngbyabellin E)

SMILES for NP0028847 (lyngbyabellin E)

INCHI for NP0028847 (lyngbyabellin E)

Structure for NP0028847 (lyngbyabellin E)

3D Structure for NP0028847 (lyngbyabellin E)