NP-MRD: Showing NP-Card for Lyngbyabellin D (NP0004620)

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Record Information

Version

2.0

Created at

2020-12-09 02:03:43 UTC

Updated at

2021-07-15 16:49:41 UTC

NP-MRD ID

NP0004620

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lyngbyabellin D

Provided By

NPAtlas

Description

Lyngbyabellin D is found in Lyngbya, Lyngbya majuscula and Lyngbya sp.. Lyngbyabellin D was first documented in 2003 (PMID: 12762789). Based on a literature review very few articles have been published on N-[(3S,4R)-4-(acetyloxy)-6-[(2R)-2-[4-({[(2R,3S)-7,7-dichloro-1-[(1R,2S)-2-hydroxy-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylbutoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-2-methyl-6-oxohexan-3-yl]butanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117533D          

113114  0  0  0  0            999 V2000
   11.6107    0.3089   -2.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0875    1.3029   -1.2173 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2477    0.6250   -0.1697 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0892   -0.0486   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8980   -0.0107   -2.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359   -0.7707   -0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0034   -1.4289   -0.6125 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9830   -2.8902   -0.3181 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2538   -3.5371   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9367   -3.1501    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044   -0.7601   -0.1539 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8064    0.7061   -0.4442 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5877    1.4313   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    0.8330    0.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536    2.7807   -0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    3.7197    0.0885 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3070    3.9113    1.5342 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3661    5.0105    1.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    2.7852    2.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    2.3859    1.8696 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468    1.4312    2.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365    0.9583    2.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776    0.0449    2.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    1.5298    1.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    1.0964    0.9148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6171    2.2409    1.2080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3547    3.4912    0.4119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3658    4.5147    0.8771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2498    5.8284    0.1725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4475    5.7276   -1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287    6.6367    0.5252 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693    6.8761    0.8021 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588    0.5067   -0.4391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7963   -0.7008   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362    0.0303   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    0.3231   -2.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9175   -0.7619   -0.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1189   -1.2472   -0.7827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1621   -2.7503   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1576   -3.5607   -0.5091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0102   -4.8410   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0911   -5.8053   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9346   -7.0393   -0.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3100   -5.3139    0.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3944   -6.1641    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7964   -5.3055   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386   -3.8500   -1.3067 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3004   -0.6636   -0.0809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5779   -1.3374   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2085   -0.9402    1.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4393    0.8119   -0.3062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6518    1.3416    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    0.8640    3.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    1.7551    3.4766 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970   -1.3968   -0.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.0873   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220   -2.7212   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737   -2.1502    1.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4319   -0.7344   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7209    0.4348   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1634    0.4115   -3.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4630    2.0910   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9313    1.8196   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011   -0.1603    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8723    1.3583    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2782   -0.8148    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0742   -1.2706   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329   -3.3681   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0865   -2.8436   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0692   -3.6785   -1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084   -4.5061   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173   -3.6978    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9765   -2.2194    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8086   -3.8095    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6299   -0.9408    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0828    0.9003   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6551    1.1528    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    3.4754   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355    4.7247   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679    4.1135    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    4.7337    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464    0.2903    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354    2.4892    2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6735    1.9468    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478    3.3390   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514    3.8645    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4106    4.1286    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073    4.7039    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993    5.4990   -1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2621    5.0193   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8154    6.7379   -1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602    1.1785   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522   -1.5803    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -0.9488   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851   -0.4494    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1520   -0.9032   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2709   -5.9632   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6883   -5.9407    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1072   -7.2343    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4863   -6.3571   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3986   -0.5866   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3227   -1.8032   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8898   -2.0812    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1029   -1.2074    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5047    1.0103   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5330    1.3285    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4558    1.4342   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4249    2.3430    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9143    0.6151    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673    0.0442    4.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452   -3.3631   -1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -3.3612   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -1.9408   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 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
 29 30  1  0  0  0  0
 29 31  1  6  0  0  0
 29 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 41 46  2  0  0  0  0
 46 47  1  0  0  0  0
 38 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  1  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 21 53  2  0  0  0  0
 53 54  1  0  0  0  0
 11 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 54 19  1  0  0  0  0
 47 39  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  2 62  1  0  0  0  0
  2 63  1  0  0  0  0
  3 64  1  0  0  0  0
  3 65  1  0  0  0  0
  6 66  1  0  0  0  0
  7 67  1  6  0  0  0
  8 68  1  6  0  0  0
  9 69  1  0  0  0  0
  9 70  1  0  0  0  0
  9 71  1  0  0  0  0
 10 72  1  0  0  0  0
 10 73  1  0  0  0  0
 10 74  1  0  0  0  0
 11 75  1  1  0  0  0
 12 76  1  0  0  0  0
 12 77  1  0  0  0  0
 16 78  1  0  0  0  0
 16 79  1  0  0  0  0
 17 80  1  1  0  0  0
 18 81  1  0  0  0  0
 25 82  1  1  0  0  0
 26 83  1  0  0  0  0
 26 84  1  0  0  0  0
 27 85  1  0  0  0  0
 27 86  1  0  0  0  0
 28 87  1  0  0  0  0
 28 88  1  0  0  0  0
 30 89  1  0  0  0  0
 30 90  1  0  0  0  0
 30 91  1  0  0  0  0
 33 92  1  6  0  0  0
 34 93  1  0  0  0  0
 34 94  1  0  0  0  0
 34 95  1  0  0  0  0
 38 96  1  6  0  0  0
 45 97  1  0  0  0  0
 45 98  1  0  0  0  0
 45 99  1  0  0  0  0
 46100  1  0  0  0  0
 49101  1  0  0  0  0
 49102  1  0  0  0  0
 49103  1  0  0  0  0
 50104  1  0  0  0  0
 51105  1  0  0  0  0
 51106  1  0  0  0  0
 52107  1  0  0  0  0
 52108  1  0  0  0  0
 52109  1  0  0  0  0
 53110  1  0  0  0  0
 57111  1  0  0  0  0
 57112  1  0  0  0  0
 57113  1  0  0  0  0
M  END

     RDKit          3D

113114  0  0  0  0  0  0  0  0999 V2000
   11.6107    0.3089   -2.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0875    1.3029   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2477    0.6250   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0892   -0.0486   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8980   -0.0107   -2.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359   -0.7707   -0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0034   -1.4289   -0.6125 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9830   -2.8902   -0.3181 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2538   -3.5371   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9367   -3.1501    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044   -0.7601   -0.1539 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8064    0.7061   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877    1.4313   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    0.8330    0.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536    2.7807   -0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    3.7197    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    3.9113    1.5342 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3661    5.0105    1.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    2.7852    2.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    2.3859    1.8696 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468    1.4312    2.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365    0.9583    2.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776    0.0449    2.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    1.5298    1.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    1.0964    0.9148 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117533D          

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    1.8434   -1.9408   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57113  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004620

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C1=NC(=C([H])S1)C(=O)O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C(Cl)(Cl)C([H])([H])[H])[C@]([H])(C(=O)O[C@@]([H])(C1=NC(=C([H])S1)C(=O)OC([H])([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H55Cl2N3O13S2/c1-10-13-28(46)43-30(20(3)4)27(54-22(6)44)16-29(47)53-17-25(45)32-41-24(19-57-32)36(50)55-26(14-12-15-38(8,39)40)21(5)34(48)56-31(37(7,51)11-2)33-42-23(18-58-33)35(49)52-9/h18-21,25-27,30-31,45,51H,10-17H2,1-9H3,(H,43,46)/t21-,25-,26+,27-,30+,31+,37+/m1/s1

> <INCHI_KEY>
VDFRHOQVEAPBIB-JSFAYXRVSA-N

> <FORMULA>
C38H55Cl2N3O13S2

> <MOLECULAR_WEIGHT>
896.89

> <EXACT_MASS>
895.2553366

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
92.12109858583719

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1R,2S)-1-{[(2R,3S)-3-{2-[(1R)-2-{[(3R,4S)-3-(acetyloxy)-4-butanamido-5-methylhexanoyl]oxy}-1-hydroxyethyl]-1,3-thiazole-4-carbonyloxy}-7,7-dichloro-2-methyloctanoyl]oxy}-2-hydroxy-2-methylbutyl]-1,3-thiazole-4-carboxylate

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
5.707230873333332

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.657054264757956

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.172259778797173

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4707452316976891

> <JCHEM_POLAR_SURFACE_AREA>
226.83999999999995

> <JCHEM_REFRACTIVITY>
213.3692

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(1R,2S)-1-{[(2R,3S)-3-{2-[(1R)-2-{[(3R,4S)-3-(acetyloxy)-4-butanamido-5-methylhexanoyl]oxy}-1-hydroxyethyl]-1,3-thiazole-4-carbonyloxy}-7,7-dichloro-2-methyloctanoyl]oxy}-2-hydroxy-2-methylbutyl]-1,3-thiazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113114  0  0  0  0  0  0  0  0999 V2000
   11.6107    0.3089   -2.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0875    1.3029   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2477    0.6250   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0892   -0.0486   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8980   -0.0107   -2.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359   -0.7707   -0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0034   -1.4289   -0.6125 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9830   -2.8902   -0.3181 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2538   -3.5371   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9367   -3.1501    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044   -0.7601   -0.1539 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8064    0.7061   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877    1.4313   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    0.8330    0.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536    2.7807   -0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    3.7197    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    3.9113    1.5342 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3661    5.0105    1.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    2.7852    2.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    2.3859    1.8696 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468    1.4312    2.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365    0.9583    2.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776    0.0449    2.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7236    1.0964    0.9148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6171    2.2409    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    3.4912    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3658    4.5147    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498    5.8284    0.1725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4475    5.7276   -1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287    6.6367    0.5252 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693    6.8761    0.8021 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588    0.5067   -0.4391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7963   -0.7008   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4269    0.3231   -2.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9175   -0.7619   -0.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1189   -1.2472   -0.7827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1621   -2.7503   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1576   -3.5607   -0.5091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0102   -4.8410   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0911   -5.8053   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9346   -7.0393   -0.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3100   -5.3139    0.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3944   -6.1641    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7964   -5.3055   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386   -3.8500   -1.3067 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3004   -0.6636   -0.0809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5779   -1.3374   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2085   -0.9402    1.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4393    0.8119   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6518    1.3416    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    0.8640    3.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    1.7551    3.4766 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970   -1.3968   -0.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.0873   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220   -2.7212   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737   -2.1502    1.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4319   -0.7344   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7209    0.4348   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1634    0.4115   -3.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4630    2.0910   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9313    1.8196   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011   -0.1603    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8723    1.3583    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2782   -0.8148    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0742   -1.2706   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329   -3.3681   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0865   -2.8436   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0692   -3.6785   -1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084   -4.5061   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173   -3.6978    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9765   -2.2194    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8086   -3.8095    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6299   -0.9408    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0828    0.9003   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6551    1.1528    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    3.4754   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355    4.7247   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679    4.1135    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    4.7337    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464    0.2903    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354    2.4892    2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6735    1.9468    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478    3.3390   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514    3.8645    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4106    4.1286    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073    4.7039    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993    5.4990   -1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2621    5.0193   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8154    6.7379   -1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602    1.1785   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522   -1.5803    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -0.9488   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851   -0.4494    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1520   -0.9032   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2709   -5.9632   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6883   -5.9407    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1072   -7.2343    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4863   -6.3571   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3986   -0.5866   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3227   -1.8032   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8898   -2.0812    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1029   -1.2074    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5047    1.0103   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5330    1.3285    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4558    1.4342   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4249    2.3430    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9143    0.6151    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673    0.0442    4.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452   -3.3631   -1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -3.3612   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -1.9408   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
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 21 22  1  0
 22 23  2  0
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 24 25  1  0
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 26 27  1  0
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 28 29  1  0
 29 30  1  0
 29 31  1  6
 29 32  1  0
 25 33  1  0
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 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
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 46 47  1  0
 38 48  1  0
 48 49  1  0
 48 50  1  1
 48 51  1  0
 51 52  1  0
 21 53  2  0
 53 54  1  0
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 55 56  1  0
 56 57  1  0
 56 58  2  0
 54 19  1  0
 47 39  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
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  3 64  1  0
  3 65  1  0
  6 66  1  0
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 11 75  1  1
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 34 94  1  0
 34 95  1  0
 38 96  1  6
 45 97  1  0
 45 98  1  0
 45 99  1  0
 46100  1  0
 49101  1  0
 49102  1  0
 49103  1  0
 50104  1  0
 51105  1  0
 51106  1  0
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 57111  1  0
 57112  1  0
 57113  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      11.611   0.309  -2.214  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.088   1.303  -1.217  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.248   0.625  -0.170  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.089  -0.049  -0.802  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.898  -0.011  -2.057  0.00  0.00           O+0
HETATM    6  N   UNK     0       8.136  -0.771  -0.026  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.003  -1.429  -0.613  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.983  -2.890  -0.318  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.254  -3.537  -0.894  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.937  -3.150   1.175  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.704  -0.760  -0.154  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.806   0.706  -0.444  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.588   1.431  -0.031  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.612   0.833   0.457  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.554   2.781  -0.194  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.613   3.720   0.089  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.307   3.911   1.534  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.366   5.011   1.585  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.527   2.785   2.169  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.301   2.386   1.870  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.747   1.431   2.541  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.637   0.958   2.244  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.178   0.045   2.890  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.373   1.530   1.227  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.724   1.096   0.915  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.617   2.241   1.208  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.355   3.491   0.412  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.366   4.515   0.877  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.250   5.828   0.173  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.447   5.728  -1.312  0.00  0.00           C+0
HETATM   31 Cl   UNK     0      -2.729   6.637   0.525  0.00  0.00          Cl+0
HETATM   32 Cl   UNK     0      -5.569   6.876   0.802  0.00  0.00          Cl+0
HETATM   33  C   UNK     0      -2.759   0.507  -0.439  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.796  -0.701  -0.406  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.036   0.030  -0.954  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.427   0.323  -2.136  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.918  -0.762  -0.255  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.119  -1.247  -0.783  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.162  -2.750  -0.829  0.00  0.00           C+0
HETATM   40  N   UNK     0      -7.158  -3.561  -0.509  0.00  0.00           N+0
HETATM   41  C   UNK     0      -7.010  -4.841  -0.614  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.091  -5.805  -0.279  0.00  0.00           C+0
HETATM   43  O   UNK     0      -7.935  -7.039  -0.383  0.00  0.00           O+0
HETATM   44  O   UNK     0      -9.310  -5.314   0.162  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.394  -6.164   0.500  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.796  -5.306  -1.062  0.00  0.00           C+0
HETATM   47  S   UNK     0      -4.939  -3.850  -1.307  0.00  0.00           S+0
HETATM   48  C   UNK     0      -7.300  -0.664  -0.081  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.578  -1.337  -0.616  0.00  0.00           C+0
HETATM   50  O   UNK     0      -7.208  -0.940   1.275  0.00  0.00           O+0
HETATM   51  C   UNK     0      -7.439   0.812  -0.306  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.652   1.342   0.425  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.477   0.864   3.557  0.00  0.00           C+0
HETATM   54  S   UNK     0       2.932   1.755   3.477  0.00  0.00           S+0
HETATM   55  O   UNK     0       4.597  -1.397  -0.744  0.00  0.00           O+0
HETATM   56  C   UNK     0       3.646  -2.087  -0.016  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.522  -2.721  -0.738  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.774  -2.150   1.230  0.00  0.00           O+0
HETATM   59  H   UNK     0      11.432  -0.734  -1.865  0.00  0.00           H+0
HETATM   60  H   UNK     0      12.721   0.435  -2.302  0.00  0.00           H+0
HETATM   61  H   UNK     0      11.163   0.412  -3.228  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.463   2.091  -1.718  0.00  0.00           H+0
HETATM   63  H   UNK     0      11.931   1.820  -0.697  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.901  -0.160   0.309  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.872   1.358   0.582  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.278  -0.815   1.010  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.074  -1.271  -1.731  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.133  -3.368  -0.814  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.086  -2.844  -0.717  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.069  -3.679  -1.977  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.408  -4.506  -0.373  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.017  -3.698   1.470  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.976  -2.219   1.762  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.809  -3.809   1.442  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.630  -0.941   0.955  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.083   0.900  -1.506  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.655   1.153   0.148  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.611   3.475  -0.404  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.936   4.725  -0.303  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.168   4.114   2.182  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.703   4.734   0.897  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.946   0.290   1.645  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.435   2.489   2.311  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.673   1.947   1.188  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.348   3.339  -0.663  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.351   3.865   0.703  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.411   4.129   0.787  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.207   4.704   1.965  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.499   5.499  -1.797  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.262   5.019  -1.583  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.815   6.738  -1.645  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.260   1.179  -1.206  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.252  -1.580   0.049  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.474  -0.949  -1.446  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.885  -0.449   0.163  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.152  -0.903  -1.865  0.00  0.00           H+0
HETATM   97  H   UNK     0     -11.271  -5.963  -0.170  0.00  0.00           H+0
HETATM   98  H   UNK     0     -10.688  -5.941   1.530  0.00  0.00           H+0
HETATM   99  H   UNK     0     -10.107  -7.234   0.446  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.486  -6.357  -1.215  0.00  0.00           H+0
HETATM  101  H   UNK     0      -9.399  -0.587  -0.700  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.323  -1.803  -1.567  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.890  -2.081   0.115  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.103  -1.207   1.593  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.505   1.010  -1.400  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.533   1.329   0.033  0.00  0.00           H+0
HETATM  107  H   UNK     0      -9.456   1.434  -0.351  0.00  0.00           H+0
HETATM  108  H   UNK     0      -8.425   2.343   0.845  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.914   0.615   1.218  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.167   0.044   4.231  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.945  -3.363  -1.544  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.946  -3.361  -0.040  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.843  -1.941  -1.166  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3   62   63                                             
CONECT    3    2    4   64   65                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   66                                                  
CONECT    7    6    8   11   67                                             
CONECT    8    7    9   10   68                                             
CONECT    9    8   69   70   71                                             
CONECT   10    8   72   73   74                                             
CONECT   11    7   12   55   75                                             
CONECT   12   11   13   76   77                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   78   79                                             
CONECT   17   16   18   19   80                                             
CONECT   18   17   81                                                       
CONECT   19   17   20   54                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   53                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   33   82                                             
CONECT   26   25   27   83   84                                             
CONECT   27   26   28   85   86                                             
CONECT   28   27   29   87   88                                             
CONECT   29   28   30   31   32                                             
CONECT   30   29   89   90   91                                             
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   25   34   35   92                                             
CONECT   34   33   93   94   95                                             
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   48   96                                             
CONECT   39   38   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   97   98   99                                             
CONECT   46   41   47  100                                                  
CONECT   47   46   39                                                       
CONECT   48   38   49   50   51                                             
CONECT   49   48  101  102  103                                             
CONECT   50   48  104                                                       
CONECT   51   48   52  105  106                                             
CONECT   52   51  107  108  109                                             
CONECT   53   21   54  110                                                  
CONECT   54   53   19                                                       
CONECT   55   11   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56  111  112  113                                             
CONECT   58   56                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    2                                                            
CONECT   63    2                                                            
CONECT   64    3                                                            
CONECT   65    3                                                            
CONECT   66    6                                                            
CONECT   67    7                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70    9                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   10                                                            
CONECT   74   10                                                            
CONECT   75   11                                                            
CONECT   76   12                                                            
CONECT   77   12                                                            
CONECT   78   16                                                            
CONECT   79   16                                                            
CONECT   80   17                                                            
CONECT   81   18                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   30                                                            
CONECT   90   30                                                            
CONECT   91   30                                                            
CONECT   92   33                                                            
CONECT   93   34                                                            
CONECT   94   34                                                            
CONECT   95   34                                                            
CONECT   96   38                                                            
CONECT   97   45                                                            
CONECT   98   45                                                            
CONECT   99   45                                                            
CONECT  100   46                                                            
CONECT  101   49                                                            
CONECT  102   49                                                            
CONECT  103   49                                                            
CONECT  104   50                                                            
CONECT  105   51                                                            
CONECT  106   51                                                            
CONECT  107   52                                                            
CONECT  108   52                                                            
CONECT  109   52                                                            
CONECT  110   53                                                            
CONECT  111   57                                                            
CONECT  112   57                                                            
CONECT  113   57                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  228    0
END

RDKit          3D

113114  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[(3S,4R)-4-(Acetyloxy)-6-[(2R)-2-[4-({[(2R,3S)-7,7-dichloro-1-[(1R,2S)-2-hydroxy-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylbutoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-2-methyl-6-oxohexan-3-yl]butanimidate	Generator

Chemical Formula

C₃₈H₅₅Cl₂N₃O₁₃S₂

Average Mass

896.8900 Da

Monoisotopic Mass

895.25534 Da

IUPAC Name

methyl 2-[(1R,2S)-1-{[(2R,3S)-3-{2-[(1R)-2-{[(3R,4S)-3-(acetyloxy)-4-butanamido-5-methylhexanoyl]oxy}-1-hydroxyethyl]-1,3-thiazole-4-carbonyloxy}-7,7-dichloro-2-methyloctanoyl]oxy}-2-hydroxy-2-methylbutyl]-1,3-thiazole-4-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCC(=O)N[C@@H](C(C)C)[C@@H](CC(=O)OC[C@@H](O)C1=NC(=CS1)C(=O)O[C@@H](CCCC(C)(Cl)Cl)[C@@H](C)C(=O)O[C@@H](C1=NC(=CS1)C(=O)OC)[C@@](C)(O)CC)OC(C)=O

InChI Identifier

InChI=1S/C38H55Cl2N3O13S2/c1-10-13-28(46)43-30(20(3)4)27(54-22(6)44)16-29(47)53-17-25(45)32-41-24(19-57-32)36(50)55-26(14-12-15-38(8,39)40)21(5)34(48)56-31(37(7,51)11-2)33-42-23(18-58-33)35(49)52-9/h18-21,25-27,30-31,45,51H,10-17H2,1-9H3,(H,43,46)/t21-,25-,26+,27-,30+,31+,37+/m1/s1

InChI Key

VDFRHOQVEAPBIB-JSFAYXRVSA-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	12762789
Lyngbya majuscula	-	KNApSAcK
Lyngbya sp.	-	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.75	ALOGPS
logP	5.71	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-0.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	226.84 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	213.37 m³·mol⁻¹	ChemAxon
Polarizability	92.12 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA005334

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9106209

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10930970

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Williams PG, Luesch H, Yoshida WY, Moore RE, Paul VJ: Continuing studies on the cyanobacterium Lyngbya sp.: isolation and structure determination of 15-norlyngbyapeptin A and lyngbyabellin D. J Nat Prod. 2003 May;66(5):595-8. doi: 10.1021/np030011g. [PubMed:12762789 ]

Showing NP-Card for Lyngbyabellin D (NP0004620)

MOL for NP0004620 (Lyngbyabellin D)

3D MOL for NP0004620 (Lyngbyabellin D)

3D SDF for NP0004620 (Lyngbyabellin D)

3D-SDF for NP0004620 (Lyngbyabellin D)

PDB for NP0004620 (Lyngbyabellin D)

3D PDB for NP0004620 (Lyngbyabellin D)

SMILES for NP0004620 (Lyngbyabellin D)

INCHI for NP0004620 (Lyngbyabellin D)

Structure for NP0004620 (Lyngbyabellin D)

3D Structure for NP0004620 (Lyngbyabellin D)