NP-MRD: Showing NP-Card for Hectochlorin (NP0004208)

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Record Information

Version

2.0

Created at

2020-12-09 01:42:01 UTC

Updated at

2021-07-15 16:48:32 UTC

NP-MRD ID

NP0004208

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hectochlorin

Provided By

NPAtlas

Description

Hectochlorin is found in Lyngbya and Lyngbya majuscula. Hectochlorin was first documented in 2002 (PMID: 12088429). Based on a literature review very few articles have been published on (5S,12S,13S,16S)-12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-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 acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117513D          

 76 78  0  0  0  0            999 V2000
   -6.1657   -4.2648    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -3.6621    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965   -3.8666   -0.9991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -2.9249    0.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114   -2.3681   -0.6249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0307   -2.9790   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038   -2.5092   -1.2115 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -3.0760   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616   -4.2108   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -4.3550    0.2038 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -2.4552   -1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -3.2952   -2.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -1.1188   -1.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -0.2458   -0.8932 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1762   -0.5794   -0.1569 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1361   -1.9045    0.4958 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3459   -2.2986    1.2733 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6353   -2.3855    0.5547 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6709   -2.8246    1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635   -0.8248   -0.0263 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6746   -3.6348   -0.6992 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    1.1257   -1.5482 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1831    1.9350   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129    1.8510   -1.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    1.3001   -2.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    3.0199   -1.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079    3.2318    0.1123 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7155    4.5825    0.6252 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1365    5.7192   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    4.7765    2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    4.6668    0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    3.1783    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535    2.0713    0.6887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579    2.0152    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603    3.1661    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997    4.2419    0.1204 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7927    0.7374    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6944    0.7916    2.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -0.4973    0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251   -0.8817   -0.5436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7031   -0.4394   -1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -0.2427   -1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2203   -4.2793    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572   -5.2886    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0128   -3.7094    2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137   -2.6633   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -4.8574   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -0.1330   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    0.1790    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679   -0.4908   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921   -1.8583    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569   -2.7649   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724   -3.2746    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022   -1.5775    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375   -3.8694    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989   -2.7024    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512   -2.1168    2.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    0.8416   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157    1.5215   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    2.0846    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    2.9358   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    2.4617    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    6.2876    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    5.3009   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    6.4355   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    3.8130    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    5.4237    2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511    5.3561    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    4.3466    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9481    3.3754    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5427   -0.6083   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641    0.6203   -1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8699   -1.1152   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399   -0.8108   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648    0.7802   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -0.2091   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 18 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  1  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 40  5  1  0  0  0  0
 10  6  1  0  0  0  0
 36 32  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  5 46  1  6  0  0  0
  9 47  1  0  0  0  0
 14 48  1  1  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 22 58  1  6  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 27 62  1  1  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 35 70  1  0  0  0  0
 41 71  1  0  0  0  0
 41 72  1  0  0  0  0
 41 73  1  0  0  0  0
 42 74  1  0  0  0  0
 42 75  1  0  0  0  0
 42 76  1  0  0  0  0
M  END

     RDKit          3D

 76 78  0  0  0  0  0  0  0  0999 V2000
   -6.1657   -4.2648    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -3.6621    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965   -3.8666   -0.9991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -2.9249    0.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114   -2.3681   -0.6249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0307   -2.9790   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038   -2.5092   -1.2115 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -3.0760   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616   -4.2108   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -4.3550    0.2038 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -2.4552   -1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -3.2952   -2.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -1.1188   -1.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -0.2458   -0.8932 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1762   -0.5794   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -1.9045    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459   -2.2986    1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353   -2.3855    0.5547 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6709   -2.8246    1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635   -0.8248   -0.0263 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6746   -3.6348   -0.6992 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    1.1257   -1.5482 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1831    1.9350   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129    1.8510   -1.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    1.3001   -2.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    3.0199   -1.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079    3.2318    0.1123 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7155    4.5825    0.6252 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1365    5.7192   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    4.7765    2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    4.6668    0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    3.1783    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535    2.0713    0.6887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579    2.0152    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603    3.1661    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997    4.2419    0.1204 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7927    0.7374    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6944    0.7916    2.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -0.4973    0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251   -0.8817   -0.5436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7031   -0.4394   -1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -0.2427   -1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2203   -4.2793    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572   -5.2886    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0128   -3.7094    2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137   -2.6633   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5375   -3.8694    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989   -2.7024    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512   -2.1168    2.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    0.8416   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9366    2.0846    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    2.9358   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    2.4617    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    6.2876    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    5.3009   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    6.4355   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    3.8130    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    5.4237    2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511    5.3561    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    4.3466    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9481    3.3754    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5427   -0.6083   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641    0.6203   -1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8699   -1.1152   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399   -0.8108   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648    0.7802   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -0.2091   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  6
 18 21  1  0
 14 22  1  0
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 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  1
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 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 34 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  6
 40 42  1  0
 40  5  1  0
 10  6  1  0
 36 32  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  6
  9 47  1  0
 14 48  1  1
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 19 55  1  0
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 22 58  1  6
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 23 60  1  0
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 27 62  1  1
 29 63  1  0
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 29 65  1  0
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 30 67  1  0
 30 68  1  0
 31 69  1  0
 35 70  1  0
 41 71  1  0
 41 72  1  0
 41 73  1  0
 42 74  1  0
 42 75  1  0
 42 76  1  0
M  END


  Mrv1652307012117513D          

 76 78  0  0  0  0            999 V2000
   -6.1657   -4.2648    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -3.6621    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965   -3.8666   -0.9991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -2.9249    0.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114   -2.3681   -0.6249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0307   -2.9790   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038   -2.5092   -1.2115 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -3.0760   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616   -4.2108   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -4.3550    0.2038 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -2.4552   -1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -3.2952   -2.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -1.1188   -1.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -0.2458   -0.8932 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1762   -0.5794   -0.1569 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1361   -1.9045    0.4958 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3459   -2.2986    1.2733 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6353   -2.3855    0.5547 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6709   -2.8246    1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635   -0.8248   -0.0263 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6746   -3.6348   -0.6992 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    1.1257   -1.5482 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1831    1.9350   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129    1.8510   -1.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    1.3001   -2.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    3.0199   -1.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079    3.2318    0.1123 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7155    4.5825    0.6252 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1365    5.7192   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    4.7765    2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    4.6668    0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    3.1783    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535    2.0713    0.6887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579    2.0152    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603    3.1661    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997    4.2419    0.1204 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7927    0.7374    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6944    0.7916    2.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -0.4973    0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251   -0.8817   -0.5436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7031   -0.4394   -1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -0.2427   -1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2203   -4.2793    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572   -5.2886    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0128   -3.7094    2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137   -2.6633   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -4.8574   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -0.1330   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    0.1790    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679   -0.4908   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921   -1.8583    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569   -2.7649   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724   -3.2746    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022   -1.5775    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375   -3.8694    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989   -2.7024    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512   -2.1168    2.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    0.8416   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157    1.5215   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    2.0846    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    2.9358   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    2.4617    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    6.2876    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    5.3009   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    6.4355   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    3.8130    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    5.4237    2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511    5.3561    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    4.3466    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9481    3.3754    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5427   -0.6083   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641    0.6203   -1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8699   -1.1152   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399   -0.8108   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648    0.7802   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -0.2091   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 18 21  1  0  0  0  0
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 40  5  1  0  0  0  0
 10  6  1  0  0  0  0
 36 32  1  0  0  0  0
  1 43  1  0  0  0  0
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  5 46  1  6  0  0  0
  9 47  1  0  0  0  0
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 27 62  1  1  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 35 70  1  0  0  0  0
 41 71  1  0  0  0  0
 41 72  1  0  0  0  0
 41 73  1  0  0  0  0
 42 74  1  0  0  0  0
 42 75  1  0  0  0  0
 42 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004208

> <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])[H])C(OC(=O)C2=C([H])SC1=N2)(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(Cl)(Cl)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H34Cl2N2O9S2/c1-13-17(9-8-10-27(7,28)29)38-23(34)15-11-42-21(30-15)19(37-14(2)32)26(5,6)40-24(35)16-12-41-20(31-16)18(25(3,4)36)39-22(13)33/h11-13,17-19,36H,8-10H2,1-7H3/t13-,17-,18+,19+/m0/s1

> <INCHI_KEY>
USXIYWCPCGVOKF-NOENWEJRSA-N

> <FORMULA>
C27H34Cl2N2O9S2

> <MOLECULAR_WEIGHT>
665.59

> <EXACT_MASS>
664.1082784

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
64.96658021683724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,12S,13S,16S)-12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-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 acetate

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
5.008742517

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.923559306049118

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7502905345084562

> <JCHEM_POLAR_SURFACE_AREA>
151.21

> <JCHEM_REFRACTIVITY>
154.38170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,12S,13S,16S)-12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-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 acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 78  0  0  0  0  0  0  0  0999 V2000
   -6.1657   -4.2648    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -3.6621    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965   -3.8666   -0.9991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -2.9249    0.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114   -2.3681   -0.6249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0307   -2.9790   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038   -2.5092   -1.2115 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -3.0760   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616   -4.2108   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -4.3550    0.2038 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -2.4552   -1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -3.2952   -2.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -1.1188   -1.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -0.2458   -0.8932 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1762   -0.5794   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -1.9045    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459   -2.2986    1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353   -2.3855    0.5547 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6709   -2.8246    1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635   -0.8248   -0.0263 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6746   -3.6348   -0.6992 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    1.1257   -1.5482 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1831    1.9350   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129    1.8510   -1.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    1.3001   -2.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    3.0199   -1.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079    3.2318    0.1123 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7155    4.5825    0.6252 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1365    5.7192   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    4.7765    2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    4.6668    0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    3.1783    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535    2.0713    0.6887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579    2.0152    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603    3.1661    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997    4.2419    0.1204 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7927    0.7374    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6944    0.7916    2.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4251   -0.8817   -0.5436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7031   -0.4394   -1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -0.2427   -1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2203   -4.2793    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572   -5.2886    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0128   -3.7094    2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137   -2.6633   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -4.8574   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -0.1330   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    0.1790    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679   -0.4908   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921   -1.8583    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569   -2.7649   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724   -3.2746    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022   -1.5775    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375   -3.8694    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989   -2.7024    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512   -2.1168    2.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    0.8416   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157    1.5215   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    2.0846    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    2.9358   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    2.4617    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    6.2876    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    5.3009   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    6.4355   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    3.8130    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    5.4237    2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511    5.3561    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    4.3466    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9481    3.3754    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5427   -0.6083   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641    0.6203   -1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8699   -1.1152   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399   -0.8108   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648    0.7802   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -0.2091   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  6
 18 21  1  0
 14 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  1
 27 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 34 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  6
 40 42  1  0
 40  5  1  0
 10  6  1  0
 36 32  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  6
  9 47  1  0
 14 48  1  1
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 22 58  1  6
 23 59  1  0
 23 60  1  0
 23 61  1  0
 27 62  1  1
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 35 70  1  0
 41 71  1  0
 41 72  1  0
 41 73  1  0
 42 74  1  0
 42 75  1  0
 42 76  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.166  -4.265   1.260  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.318  -3.662   0.187  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.697  -3.867  -0.999  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.191  -2.925   0.419  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.411  -2.368  -0.625  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.031  -2.979  -0.577  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.004  -2.509  -1.212  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.168  -3.076  -1.151  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.262  -4.211  -0.372  0.00  0.00           C+0
HETATM   10  S   UNK     0      -1.352  -4.355   0.204  0.00  0.00           S+0
HETATM   11  C   UNK     0       1.282  -2.455  -1.927  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.977  -3.295  -2.624  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.575  -1.119  -1.929  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.901  -0.246  -0.893  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.176  -0.579  -0.157  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.136  -1.905   0.496  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.346  -2.299   1.273  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.635  -2.385   0.555  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.671  -2.825   1.615  0.00  0.00           C+0
HETATM   20 Cl   UNK     0       6.263  -0.825  -0.026  0.00  0.00          Cl+0
HETATM   21 Cl   UNK     0       5.675  -3.635  -0.699  0.00  0.00          Cl+0
HETATM   22  C   UNK     0       2.166   1.126  -1.548  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.183   1.935  -0.801  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.913   1.851  -1.847  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.169   1.300  -2.730  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.583   3.020  -1.223  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.208   3.232   0.112  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.716   4.582   0.625  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.137   5.719  -0.171  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.312   4.777   2.074  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.100   4.667   0.563  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.289   3.178   0.290  0.00  0.00           C+0
HETATM   33  N   UNK     0      -1.853   2.071   0.689  0.00  0.00           N+0
HETATM   34  C   UNK     0      -3.158   2.015   0.857  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.860   3.166   0.591  0.00  0.00           C+0
HETATM   36  S   UNK     0      -2.600   4.242   0.120  0.00  0.00           S+0
HETATM   37  C   UNK     0      -3.793   0.737   1.324  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.694   0.792   2.239  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.442  -0.497   0.806  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.425  -0.882  -0.544  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.703  -0.439  -1.289  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.303  -0.243  -1.337  0.00  0.00           C+0
HETATM   43  H   UNK     0      -7.220  -4.279   0.930  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.757  -5.289   1.432  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.013  -3.709   2.212  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.914  -2.663  -1.587  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.116  -4.857  -0.166  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.048  -0.133  -0.165  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.315   0.179   0.643  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.968  -0.491  -0.944  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.292  -1.858   1.253  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.857  -2.765  -0.141  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.172  -3.275   1.777  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.502  -1.577   2.130  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.537  -3.869   1.896  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.699  -2.702   1.218  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.551  -2.117   2.468  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.692   0.842  -2.520  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.216   1.522  -0.935  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.937   2.085   0.257  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.248   2.936  -1.329  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.662   2.462   0.734  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.603   6.288   0.430  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.412   5.301  -1.040  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.920   6.436  -0.463  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.247   3.813   2.621  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.071   5.424   2.561  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.651   5.356   2.146  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.528   4.347   1.376  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.948   3.375   0.658  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.543  -0.608  -0.583  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.664   0.620  -1.557  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.870  -1.115  -2.158  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.240  -0.811  -2.300  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.665   0.780  -1.643  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.344  -0.209  -0.827  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   40   46                                             
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10   47                                                  
CONECT   10    9    6                                                       
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   22   48                                             
CONECT   15   14   16   49   50                                             
CONECT   16   15   17   51   52                                             
CONECT   17   16   18   53   54                                             
CONECT   18   17   19   20   21                                             
CONECT   19   18   55   56   57                                             
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   14   23   24   58                                             
CONECT   23   22   59   60   61                                             
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   32   62                                             
CONECT   28   27   29   30   31                                             
CONECT   29   28   63   64   65                                             
CONECT   30   28   66   67   68                                             
CONECT   31   28   69                                                       
CONECT   32   27   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36   70                                                  
CONECT   36   35   32                                                       
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42    5                                             
CONECT   41   40   71   72   73                                             
CONECT   42   40   74   75   76                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    5                                                            
CONECT   47    9                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   27                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   35                                                            
CONECT   71   41                                                            
CONECT   72   41                                                            
CONECT   73   41                                                            
CONECT   74   42                                                            
CONECT   75   42                                                            
CONECT   76   42                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  156    0
END

RDKit          3D

76 78  0  0  0  0  0  0  0  0999 V2000
   -6.1657   -4.2648    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -3.6621    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965   -3.8666   -0.9991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -2.9249    0.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114   -2.3681   -0.6249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0307   -2.9790   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038   -2.5092   -1.2115 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -3.0760   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616   -4.2108   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -4.3550    0.2038 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -2.4552   -1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -3.2952   -2.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -1.1188   -1.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -0.2458   -0.8932 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1762   -0.5794   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -1.9045    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459   -2.2986    1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353   -2.3855    0.5547 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6709   -2.8246    1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635   -0.8248   -0.0263 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.1658    1.1257   -1.5482 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1831    1.9350   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129    1.8510   -1.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    1.3001   -2.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    3.0199   -1.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079    3.2318    0.1123 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7155    4.5825    0.6252 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1365    5.7192   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    4.7765    2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    4.6668    0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    3.1783    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535    2.0713    0.6887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579    2.0152    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603    3.1661    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997    4.2419    0.1204 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7927    0.7374    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6944    0.7916    2.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -0.4973    0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251   -0.8817   -0.5436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7031   -0.4394   -1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2203   -4.2793    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572   -5.2886    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0128   -3.7094    2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137   -2.6633   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -4.8574   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -0.1330   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    0.1790    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679   -0.4908   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921   -1.8583    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569   -2.7649   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724   -3.2746    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022   -1.5775    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375   -3.8694    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989   -2.7024    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512   -2.1168    2.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    0.8416   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157    1.5215   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    2.0846    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    2.9358   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    2.4617    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    6.2876    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    5.3009   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    6.4355   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    3.8130    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    5.4237    2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511    5.3561    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    4.3466    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9481    3.3754    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5427   -0.6083   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641    0.6203   -1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8699   -1.1152   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399   -0.8108   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648    0.7802   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -0.2091   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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  5  6  1  0
  6  7  2  0
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 42 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(5S,12S,13S,16S)-12-(4,4-Dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-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 acetic acid	Generator

Chemical Formula

C₂₇H₃₄Cl₂N₂O₉S₂

Average Mass

665.5900 Da

Monoisotopic Mass

664.10828 Da

IUPAC Name

(5S,12S,13S,16S)-12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-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 acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H](CCCC(C)(Cl)Cl)OC(=O)C2=CSC(=N2)[C@@H](OC(C)=O)C(C)(C)OC(=O)C2=CSC(=N2)[C@@H](OC1=O)C(C)(C)O

InChI Identifier

InChI=1S/C27H34Cl2N2O9S2/c1-13-17(9-8-10-27(7,28)29)38-23(34)15-11-42-21(30-15)19(37-14(2)32)26(5,6)40-24(35)16-12-41-20(31-16)18(25(3,4)36)39-22(13)33/h11-13,17-19,36H,8-10H2,1-7H3/t13-,17-,18+,19+/m0/s1

InChI Key

USXIYWCPCGVOKF-NOENWEJRSA-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
Lyngbya	NPAtlas	12088429
Lyngbya majuscula	-	KNApSAcK

Species Where Detected

Species Name	Source	Reference
Bursatella leachii	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.61	ALOGPS
logP	5.01	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.92	ChemAxon
pKa (Strongest Basic)	-0.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	151.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	154.38 m³·mol⁻¹	ChemAxon
Polarizability	64.97 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

NPAtlas ID

NPA011115

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

552449

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

636718

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Marquez BL, Watts KS, Yokochi A, Roberts MA, Verdier-Pinard P, Jimenez JI, Hamel E, Scheuer PJ, Gerwick WH: Structure and absolute stereochemistry of hectochlorin, a potent stimulator of actin assembly. J Nat Prod. 2002 Jun;65(6):866-71. doi: 10.1021/np0106283. [PubMed:12088429 ]

Showing NP-Card for Hectochlorin (NP0004208)

MOL for NP0004208 (Hectochlorin)

3D MOL for NP0004208 (Hectochlorin)

3D SDF for NP0004208 (Hectochlorin)

3D-SDF for NP0004208 (Hectochlorin)

PDB for NP0004208 (Hectochlorin)

3D PDB for NP0004208 (Hectochlorin)

SMILES for NP0004208 (Hectochlorin)

INCHI for NP0004208 (Hectochlorin)

Structure for NP0004208 (Hectochlorin)

3D Structure for NP0004208 (Hectochlorin)