NP-MRD: Showing NP-Card for Vertihemiptellide A (NP0005863)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 03:00:00 UTC

Updated at

2021-07-15 16:53:11 UTC

NP-MRD ID

NP0005863

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vertihemiptellide A

Provided By

NPAtlas

Description

Vertihemiptellide A belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Vertihemiptellide A is found in Torrubiella hemipterigena and Verticillium. Based on a literature review very few articles have been published on Vertihemiptellide A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118233D          

 68 72  0  0  0  0            999 V2000
   -2.9342    0.4322    1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839    1.2092    0.5448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363    2.3980    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404    3.1617    1.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934    2.7379    0.1073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1774    4.2012   -0.0533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0735    4.8957    1.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    2.1297   -1.2079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278    1.4597   -1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077    1.4685   -2.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977    0.7653   -0.7918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9674    1.0394   -1.3557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0305    0.3866   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3511   -0.9160   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3440   -1.5622   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0417   -0.9383    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6911    0.3659    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7076    1.0312    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -1.0228   -0.9761 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893   -1.8154    0.5183 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -2.5219   -0.1556 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2172   -4.0179   -0.2498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8254   -4.2380   -1.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -1.9733   -1.4244 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -0.8563   -1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877   -0.1218   -2.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -0.4688   -0.4727 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0001   -0.8321   -1.0246 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1132   -0.5232   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980   -1.4208    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668   -1.0805    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2491    0.1564    1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7806    1.0667    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221    0.7080   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    1.3589   -0.3395 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    1.9779    0.9733 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434   -1.0824    0.7741 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396   -0.5296    2.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -2.2625    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -3.1536    1.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5407    1.0242    2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    0.0200    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250   -0.4860    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    4.6316   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205    4.3167   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    5.4080    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    2.2314   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957    0.5934   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602    2.1214   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264   -1.4643   -1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614   -2.6000   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8024   -1.5051    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2427    0.8593    1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4573    2.0751    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518   -4.3517    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -4.5812   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   -3.8359   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -2.4567   -2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   -0.2840   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524   -1.9046   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1893   -2.3989    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0305   -1.7989    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0805    0.4296    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2627    2.0364    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908    1.4683   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203    0.3278    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251   -0.1610    2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -1.3277    2.6362 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  6  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 35  1  0  0  0  0
 35 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
 39 40  2  0  0  0  0
 11  2  1  0  0  0  0
 18 13  1  0  0  0  0
 39 21  1  0  0  0  0
 36  5  1  0  0  0  0
 34 29  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 33 64  1  0  0  0  0
 34 65  1  0  0  0  0
 38 66  1  0  0  0  0
 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
M  END

     RDKit          3D

 68 72  0  0  0  0  0  0  0  0999 V2000
   -2.9342    0.4322    1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839    1.2092    0.5448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363    2.3980    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404    3.1617    1.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934    2.7379    0.1073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1774    4.2012   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    4.8957    1.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    2.1297   -1.2079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278    1.4597   -1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077    1.4685   -2.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977    0.7653   -0.7918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9674    1.0394   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0305    0.3866   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3511   -0.9160   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3440   -1.5622   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0417   -0.9383    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6911    0.3659    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7076    1.0312    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -1.0228   -0.9761 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893   -1.8154    0.5183 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -2.5219   -0.1556 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2172   -4.0179   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -4.2380   -1.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -1.9733   -1.4244 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -0.8563   -1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877   -0.1218   -2.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -0.4688   -0.4727 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0001   -0.8321   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -0.5232   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980   -1.4208    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668   -1.0805    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2491    0.1564    1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7806    1.0667    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221    0.7080   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    1.3589   -0.3395 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    1.9779    0.9733 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434   -1.0824    0.7741 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396   -0.5296    2.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -2.2625    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -3.1536    1.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5407    1.0242    2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    0.0200    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250   -0.4860    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    4.6316   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205    4.3167   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    5.4080    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    2.2314   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957    0.5934   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602    2.1214   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264   -1.4643   -1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614   -2.6000   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8024   -1.5051    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2427    0.8593    1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4573    2.0751    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518   -4.3517    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -4.5812   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   -3.8359   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -2.4567   -2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   -0.2840   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524   -1.9046   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1893   -2.3989    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0305   -1.7989    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0805    0.4296    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2627    2.0364    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908    1.4683   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203    0.3278    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251   -0.1610    2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -1.3277    2.6362 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
  5  6  1  6
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  6
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  1  0
 27 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 11  2  1  0
 18 13  1  0
 39 21  1  0
 36  5  1  0
 34 29  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 28 59  1  0
 28 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 38 66  1  0
 38 67  1  0
 38 68  1  0
M  END


  Mrv1652306242118233D          

 68 72  0  0  0  0            999 V2000
   -2.9342    0.4322    1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839    1.2092    0.5448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363    2.3980    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404    3.1617    1.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934    2.7379    0.1073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1774    4.2012   -0.0533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0735    4.8957    1.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    2.1297   -1.2079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278    1.4597   -1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077    1.4685   -2.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977    0.7653   -0.7918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9674    1.0394   -1.3557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0305    0.3866   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3511   -0.9160   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3440   -1.5622   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0417   -0.9383    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6911    0.3659    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7076    1.0312    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -1.0228   -0.9761 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893   -1.8154    0.5183 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -2.5219   -0.1556 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2172   -4.0179   -0.2498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8254   -4.2380   -1.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -1.9733   -1.4244 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -0.8563   -1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877   -0.1218   -2.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -0.4688   -0.4727 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0001   -0.8321   -1.0246 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1132   -0.5232   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980   -1.4208    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668   -1.0805    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2491    0.1564    1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7806    1.0667    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221    0.7080   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    1.3589   -0.3395 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    1.9779    0.9733 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434   -1.0824    0.7741 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396   -0.5296    2.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -2.2625    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -3.1536    1.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5407    1.0242    2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    0.0200    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250   -0.4860    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    4.6316   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205    4.3167   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    5.4080    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    2.2314   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957    0.5934   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602    2.1214   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264   -1.4643   -1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614   -2.6000   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8024   -1.5051    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2427    0.8593    1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4573    2.0751    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518   -4.3517    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -4.5812   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   -3.8359   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -2.4567   -2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   -0.2840   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524   -1.9046   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1893   -2.3989    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0305   -1.7989    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0805    0.4296    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2627    2.0364    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908    1.4683   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203    0.3278    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251   -0.1610    2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -1.3277    2.6362 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  6  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 35  1  0  0  0  0
 35 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
 39 40  2  0  0  0  0
 11  2  1  0  0  0  0
 18 13  1  0  0  0  0
 39 21  1  0  0  0  0
 36  5  1  0  0  0  0
 34 29  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 33 64  1  0  0  0  0
 34 65  1  0  0  0  0
 38 66  1  0  0  0  0
 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005863

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]12SS[C@]3(N(C(=O)[C@@](SS[C@@](N(C1=O)C([H])([H])[H])(C(=O)N2[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])(N([H])C3=O)C([H])([H])O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N4O6S4/c1-29-21(35)23(15-31)27-19(33)25(29,13-17-9-5-3-6-10-17)39-38-24(16-32)22(36)30(2)26(40-37-23,20(34)28-24)14-18-11-7-4-8-12-18/h3-12,31-32H,13-16H2,1-2H3,(H,27,33)(H,28,34)/t23-,24-,25-,26-/m1/s1

> <INCHI_KEY>
KXIZPSCHKWRWDA-VEYUFSJPSA-N

> <FORMULA>
C26H28N4O6S4

> <MOLECULAR_WEIGHT>
620.77

> <EXACT_MASS>
620.089169334

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
60.38559710800442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,7R,10R)-4,10-dibenzyl-1,7-bis(hydroxymethyl)-5,11-dimethyl-2,3,8,9-tetrathia-5,11,13,15-tetraazatricyclo[8.2.2.2^{4,7}]hexadecane-6,12,14,16-tetrone

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
3.3776555093333336

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.301333026768177

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.74339829163294

> <JCHEM_PKA_STRONGEST_BASIC>
-3.192868085505131

> <JCHEM_POLAR_SURFACE_AREA>
139.28000000000003

> <JCHEM_REFRACTIVITY>
158.6144

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,7R,10R)-4,10-dibenzyl-1,7-bis(hydroxymethyl)-5,11-dimethyl-2,3,8,9-tetrathia-5,11,13,15-tetraazatricyclo[8.2.2.2^{4,7}]hexadecane-6,12,14,16-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 72  0  0  0  0  0  0  0  0999 V2000
   -2.9342    0.4322    1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839    1.2092    0.5448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363    2.3980    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404    3.1617    1.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934    2.7379    0.1073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1774    4.2012   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    4.8957    1.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    2.1297   -1.2079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278    1.4597   -1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077    1.4685   -2.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977    0.7653   -0.7918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9674    1.0394   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0305    0.3866   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3511   -0.9160   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3440   -1.5622   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0417   -0.9383    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6911    0.3659    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7076    1.0312    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -1.0228   -0.9761 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893   -1.8154    0.5183 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -2.5219   -0.1556 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2172   -4.0179   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -4.2380   -1.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -1.9733   -1.4244 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -0.8563   -1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877   -0.1218   -2.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -0.4688   -0.4727 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0001   -0.8321   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -0.5232   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980   -1.4208    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668   -1.0805    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2491    0.1564    1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7806    1.0667    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221    0.7080   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    1.3589   -0.3395 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    1.9779    0.9733 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434   -1.0824    0.7741 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396   -0.5296    2.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -2.2625    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -3.1536    1.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5407    1.0242    2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    0.0200    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250   -0.4860    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    4.6316   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205    4.3167   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    5.4080    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    2.2314   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957    0.5934   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602    2.1214   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264   -1.4643   -1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614   -2.6000   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8024   -1.5051    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2427    0.8593    1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4573    2.0751    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518   -4.3517    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -4.5812   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   -3.8359   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -2.4567   -2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   -0.2840   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524   -1.9046   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1893   -2.3989    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0305   -1.7989    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0805    0.4296    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2627    2.0364    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908    1.4683   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203    0.3278    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251   -0.1610    2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -1.3277    2.6362 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
  5  6  1  6
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  6
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  1  0
 27 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 11  2  1  0
 18 13  1  0
 39 21  1  0
 36  5  1  0
 34 29  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 28 59  1  0
 28 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 38 66  1  0
 38 67  1  0
 38 68  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.934   0.432   1.665  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.384   1.209   0.545  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.636   2.398   0.849  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.040   3.162   1.755  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.393   2.738   0.107  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.177   4.201  -0.053  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.074   4.896   1.130  0.00  0.00           O+0
HETATM    8  N   UNK     0      -0.485   2.130  -1.208  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.628   1.460  -1.689  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.808   1.468  -2.951  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.598   0.765  -0.792  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.967   1.039  -1.356  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.030   0.387  -0.553  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.351  -0.916  -0.855  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.344  -1.562  -0.150  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.042  -0.938   0.866  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.691   0.366   1.137  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.708   1.031   0.451  0.00  0.00           C+0
HETATM   19  S   UNK     0      -2.325  -1.023  -0.976  0.00  0.00           S+0
HETATM   20  S   UNK     0      -1.089  -1.815   0.518  0.00  0.00           S+0
HETATM   21  C   UNK     0       0.455  -2.522  -0.156  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.217  -4.018  -0.250  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.825  -4.238  -1.161  0.00  0.00           O+0
HETATM   24  N   UNK     0       0.815  -1.973  -1.424  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.657  -0.856  -1.514  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.588  -0.122  -2.537  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.640  -0.469  -0.473  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.000  -0.832  -1.025  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.113  -0.523  -0.134  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.598  -1.421   0.787  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.667  -1.081   1.623  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.249   0.156   1.537  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.781   1.067   0.625  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.722   0.708  -0.191  0.00  0.00           C+0
HETATM   35  S   UNK     0       2.522   1.359  -0.340  0.00  0.00           S+0
HETATM   36  S   UNK     0       1.013   1.978   0.973  0.00  0.00           S+0
HETATM   37  N   UNK     0       2.343  -1.082   0.774  0.00  0.00           N+0
HETATM   38  C   UNK     0       2.840  -0.530   2.023  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.550  -2.263   0.825  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.733  -3.154   1.706  0.00  0.00           O+0
HETATM   41  H   UNK     0      -3.541   1.024   2.350  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.097   0.020   2.301  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.425  -0.486   1.267  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.923   4.632  -0.756  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.821   4.317  -0.574  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.874   5.408   1.376  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.400   2.231  -1.800  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.996   0.593  -2.370  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.160   2.121  -1.503  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.826  -1.464  -1.655  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.561  -2.600  -0.427  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.802  -1.505   1.371  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.243   0.859   1.939  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.457   2.075   0.698  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.152  -4.352   0.752  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.118  -4.581  -0.501  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.642  -3.836  -0.750  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.414  -2.457  -2.282  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.071  -0.284  -2.012  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.052  -1.905  -1.299  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.189  -2.399   0.903  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.030  -1.799   2.336  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.081   0.430   2.184  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.263   2.036   0.583  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.391   1.468  -0.896  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.520   0.328   1.850  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.025  -0.161   2.676  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.353  -1.328   2.636  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   11                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8   36                                             
CONECT    6    5    7   44   45                                             
CONECT    7    6   46                                                       
CONECT    8    5    9   47                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19    2                                             
CONECT   12   11   13   48   49                                             
CONECT   13   12   14   18                                                  
CONECT   14   13   15   50                                                  
CONECT   15   14   16   51                                                  
CONECT   16   15   17   52                                                  
CONECT   17   16   18   53                                                  
CONECT   18   17   13   54                                                  
CONECT   19   11   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24   39                                             
CONECT   22   21   23   55   56                                             
CONECT   23   22   57                                                       
CONECT   24   21   25   58                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   35   37                                             
CONECT   28   27   29   59   60                                             
CONECT   29   28   30   34                                                  
CONECT   30   29   31   61                                                  
CONECT   31   30   32   62                                                  
CONECT   32   31   33   63                                                  
CONECT   33   32   34   64                                                  
CONECT   34   33   29   65                                                  
CONECT   35   27   36                                                       
CONECT   36   35    5                                                       
CONECT   37   27   38   39                                                  
CONECT   38   37   66   67   68                                             
CONECT   39   37   40   21                                                  
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   30                                                            
CONECT   62   31                                                            
CONECT   63   32                                                            
CONECT   64   33                                                            
CONECT   65   34                                                            
CONECT   66   38                                                            
CONECT   67   38                                                            
CONECT   68   38                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

RDKit          3D

68 72  0  0  0  0  0  0  0  0999 V2000
   -2.9342    0.4322    1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839    1.2092    0.5448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363    2.3980    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404    3.1617    1.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934    2.7379    0.1073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1774    4.2012   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    4.8957    1.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    2.1297   -1.2079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278    1.4597   -1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077    1.4685   -2.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977    0.7653   -0.7918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9674    1.0394   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0305    0.3866   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3511   -0.9160   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3440   -1.5622   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0417   -0.9383    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6911    0.3659    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7076    1.0312    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -1.0228   -0.9761 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893   -1.8154    0.5183 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -2.5219   -0.1556 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2172   -4.0179   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -4.2380   -1.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -1.9733   -1.4244 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -0.8563   -1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877   -0.1218   -2.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -0.4688   -0.4727 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0001   -0.8321   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -0.5232   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980   -1.4208    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668   -1.0805    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2491    0.1564    1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7806    1.0667    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221    0.7080   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    1.3589   -0.3395 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    1.9779    0.9733 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434   -1.0824    0.7741 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396   -0.5296    2.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -2.2625    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -3.1536    1.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5407    1.0242    2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    0.0200    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250   -0.4860    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    4.6316   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205    4.3167   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    5.4080    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    2.2314   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957    0.5934   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602    2.1214   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264   -1.4643   -1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614   -2.6000   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8024   -1.5051    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2427    0.8593    1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4573    2.0751    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518   -4.3517    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -4.5812   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   -3.8359   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -2.4567   -2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   -0.2840   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524   -1.9046   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1893   -2.3989    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0305   -1.7989    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0805    0.4296    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2627    2.0364    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908    1.4683   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203    0.3278    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251   -0.1610    2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -1.3277    2.6362 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
  5  6  1  6
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  6
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  1  0
 27 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 11  2  1  0
 18 13  1  0
 39 21  1  0
 36  5  1  0
 34 29  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 28 59  1  0
 28 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 38 66  1  0
 38 67  1  0
 38 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈N₄O₆S₄

Average Mass

620.7700 Da

Monoisotopic Mass

620.08917 Da

IUPAC Name

(1R,4R,7R,10R)-4,10-dibenzyl-1,7-bis(hydroxymethyl)-5,11-dimethyl-2,3,8,9-tetrathia-5,11,13,15-tetraazatricyclo[8.2.2.2^{4,7}]hexadecane-6,12,14,16-tetrone

Traditional Name

(1R,4R,7R,10R)-4,10-dibenzyl-1,7-bis(hydroxymethyl)-5,11-dimethyl-2,3,8,9-tetrathia-5,11,13,15-tetraazatricyclo[8.2.2.2^{4,7}]hexadecane-6,12,14,16-tetrone

CAS Registry Number

Not Available

SMILES

CN1C(=O)[C@]2(CO)NC(=O)[C@@]1(CC1=CC=CC=C1)SS[C@@]1(CO)NC(=O)[C@@](CC3=CC=CC=C3)(SS2)N(C)C1=O

InChI Identifier

InChI=1S/C26H28N4O6S4/c1-29-21(35)23(15-31)27-19(33)25(29,13-17-9-5-3-6-10-17)39-38-24(16-32)22(36)30(2)26(40-37-23,20(34)28-24)14-18-11-7-4-8-12-18/h3-12,31-32H,13-16H2,1-2H3,(H,27,33)(H,28,34)/t23-,24-,25-,26-/m1/s1

InChI Key

KXIZPSCHKWRWDA-VEYUFSJPSA-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
[Torrubiella] hemipterigena	LOTUS Database	35616633
Verticillium	NPAtlas	15901183

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Thiodioxopiperazine
Dioxopiperazine
2,5-dioxopiperazine
N-methylpiperazine
N-alkylpiperazine
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Benzenoid
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Lactam
Organic disulfide
Organoheterocyclic compound
Azacycle
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.55	ALOGPS
logP	3.38	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.74	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	139.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	158.61 m³·mol⁻¹	ChemAxon
Polarizability	60.39 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA007700

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4440537

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5276576

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Vertihemiptellide A (NP0005863)

MOL for NP0005863 (Vertihemiptellide A)

3D MOL for NP0005863 (Vertihemiptellide A)

3D SDF for NP0005863 (Vertihemiptellide A)

3D-SDF for NP0005863 (Vertihemiptellide A)

PDB for NP0005863 (Vertihemiptellide A)

3D PDB for NP0005863 (Vertihemiptellide A)

SMILES for NP0005863 (Vertihemiptellide A)

INCHI for NP0005863 (Vertihemiptellide A)

Structure for NP0005863 (Vertihemiptellide A)

3D Structure for NP0005863 (Vertihemiptellide A)