NP-MRD: Showing NP-Card for Nodulapeptin 855a (NP0015883)

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Record Information

Version

2.0

Created at

2021-01-06 01:01:26 UTC

Updated at

2021-07-15 17:21:12 UTC

NP-MRD ID

NP0015883

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nodulapeptin 855a

Provided By

NPAtlas

Description

Nodulapeptin 855a is found in Aphanizomenon flos-aquae and Nodularia spumigena. Based on a literature review very few articles have been published on 3-methyl-2-({[2,5,11,14-tetrahydroxy-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-[2-(methylsulfanyl)ethyl]-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)pentanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107123D          

121123  0  0  0  0            999 V2000
    8.1386   -2.6681    2.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6819   -1.4503    1.9567 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2156   -1.4763    0.5437 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7063   -1.4681    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443   -0.1735   -0.1639 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3755   -0.0763   -0.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    0.0230   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    0.6692    0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -0.6751   -1.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.7985   -1.2414 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4451   -2.2215   -0.9300 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8954   -2.6767    0.4415 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0082   -3.7678    0.9611 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0950   -3.3349    2.0981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0943   -2.6952    1.5667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -2.8443    1.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -3.3035    1.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155   -2.5443    3.3097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9967   -3.8468    4.1578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4987   -3.5053    5.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636   -2.0460    3.2068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263   -0.7855    3.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6089   -0.2984    4.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048    0.1667    1.9238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9462   -0.1887    0.9232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8305   -1.5581    0.3185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9053   -1.8500   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0978   -2.4193   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1100   -2.7113   -1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9613   -2.4342   -2.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9926   -2.7318   -3.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7787   -1.8641   -2.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7770   -1.5810   -2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    0.5029    1.4169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    0.5682    2.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764    0.7612    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    0.0275   -0.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451    1.7398   -0.9071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4412    2.8884   -0.2599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9440    3.8416   -1.2885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7318    4.8797   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1877    6.0432   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9729    6.9680    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3085    6.7403    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8554    5.5687    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0674    4.6572   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835    2.2977   -1.7038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166    1.8313   -2.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567    1.9578   -3.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    1.1833   -2.4010 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6647    1.7352   -3.5005 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7180    3.2587   -3.2781 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8006    4.0156   -4.5356 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    3.4771   -4.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    1.3576   -1.2039 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    0.2218   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310    0.0972    0.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3146   -0.2534   -1.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -0.2081   -2.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6326   -0.3683   -1.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9229   -3.6041    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1809   -2.6824    3.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540   -2.7816    3.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312   -0.5531    2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705   -1.4343    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8044   -2.3443    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887   -0.5286    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0981   -1.5622    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1117   -2.3738    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125    0.6036    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    0.7503    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910   -1.1376   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -0.6697   -2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151   -2.9145   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018   -2.4610   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822   -1.8150    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218   -3.1237    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424   -4.1321    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -4.6646    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -2.6341    2.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -4.2311    2.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -2.0446    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -1.9089    3.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -4.1329    4.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422   -4.6092    3.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412   -4.0791    5.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735   -2.8549    3.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362    1.1654    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1057    0.5017    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9333   -0.1848    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8231   -2.3767    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8750   -1.6205   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2835   -2.6646    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0557   -3.1656   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9588   -3.6724   -3.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6655   -1.6449   -3.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715   -1.1308   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    0.3471    3.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654    1.6107    2.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958   -0.0511    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    1.1969   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337    3.4335    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700    2.5720    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    4.2938   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765    3.2883   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    6.2091   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952    7.8756    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9341    7.4566    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9037    5.3523    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5134    3.7351   -0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    3.3888   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005    0.0996   -2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    1.5029   -4.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    1.3991   -3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679    3.4896   -2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    3.7122   -3.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    3.1905   -5.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900    2.6748   -3.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    4.3140   -3.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    2.2804   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0320   -1.3094   -2.0243 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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M  END

     RDKit          3D

121123  0  0  0  0  0  0  0  0999 V2000
    8.1386   -2.6681    2.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6819   -1.4503    1.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2156   -1.4763    0.5437 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7063   -1.4681    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443   -0.1735   -0.1639 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3755   -0.0763   -0.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    0.0230   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    0.6692    0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -0.6751   -1.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.7985   -1.2414 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4451   -2.2215   -0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -2.6767    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   -3.7678    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -3.3349    2.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -2.6952    1.5667 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107123D          

121123  0  0  0  0            999 V2000
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    8.3146   -0.2534   -1.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -0.2081   -2.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6326   -0.3683   -1.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9229   -3.6041    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1809   -2.6824    3.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540   -2.7816    3.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312   -0.5531    2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705   -1.4343    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8044   -2.3443    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887   -0.5286    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0981   -1.5622    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1117   -2.3738    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125    0.6036    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    0.7503    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910   -1.1376   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -0.6697   -2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151   -2.9145   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018   -2.4610   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822   -1.8150    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218   -3.1237    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424   -4.1321    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -4.6646    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -2.6341    2.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2864    1.5029   -4.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    1.3991   -3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679    3.4896   -2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9035    3.1905   -5.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900    2.6748   -3.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    4.3140   -3.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    2.2804   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0320   -1.3094   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 60121  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])SC([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H61N7O10S/c1-5-26(2)35(41(57)58)48-42(59)47-30-13-9-10-23-43-36(52)33(25-50)46-39(55)34(21-17-28-14-18-29(51)19-15-28)49(3)40(56)32(20-16-27-11-7-6-8-12-27)45-38(54)31(22-24-60-4)44-37(30)53/h6-8,11-12,14-15,18-19,26,30-35,50-51H,5,9-10,13,16-17,20-25H2,1-4H3,(H,43,52)(H,44,53)(H,45,54)(H,46,55)(H,57,58)(H2,47,48,59)/t26-,30-,31+,32+,33-,34-,35-/m0/s1

> <INCHI_KEY>
CWANKXLXOYMBBJ-UHFFFAOYSA-N

> <FORMULA>
C42H61N7O10S

> <MOLECULAR_WEIGHT>
856.05

> <EXACT_MASS>
855.420062366

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
92.6116254635321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-({[(3S,6S,9R,12R,15S)-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.9997121180000004

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.503265639579975

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8776538917959154

> <JCHEM_PKA_STRONGEST_BASIC>
-2.844385432165007

> <JCHEM_POLAR_SURFACE_AREA>
255.59999999999997

> <JCHEM_REFRACTIVITY>
224.94150000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-({[(3S,6S,9R,12R,15S)-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

121123  0  0  0  0  0  0  0  0999 V2000
    8.1386   -2.6681    2.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6819   -1.4503    1.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2156   -1.4763    0.5437 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7063   -1.4681    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443   -0.1735   -0.1639 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3755   -0.0763   -0.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    0.0230   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    0.6692    0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -0.6751   -1.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.7985   -1.2414 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4451   -2.2215   -0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -2.6767    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   -3.7678    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -3.3349    2.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -2.6952    1.5667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -2.8443    1.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -3.3035    1.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155   -2.5443    3.3097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9967   -3.8468    4.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   -3.5053    5.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636   -2.0460    3.2068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263   -0.7855    3.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6089   -0.2984    4.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048    0.1667    1.9238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9462   -0.1887    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305   -1.5581    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9053   -1.8500   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0978   -2.4193   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1100   -2.7113   -1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9613   -2.4342   -2.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9926   -2.7318   -3.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7787   -1.8641   -2.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7770   -1.5810   -2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    0.5029    1.4169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    0.5682    2.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764    0.7612    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    0.0275   -0.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451    1.7398   -0.9071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4412    2.8884   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440    3.8416   -1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318    4.8797   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1877    6.0432   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9729    6.9680    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3085    6.7403    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8554    5.5687    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0674    4.6572   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       8.139  -2.668   2.709  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.682  -1.450   1.957  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.216  -1.476   0.544  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.706  -1.468   0.626  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.744  -0.174  -0.164  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.375  -0.076  -0.158  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.993   0.023  -0.150  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.285   0.669   0.659  0.00  0.00           O+0
HETATM    9  N   UNK     0       4.222  -0.675  -1.156  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.808  -0.799  -1.241  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.445  -2.221  -0.930  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.895  -2.677   0.442  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.008  -3.768   0.961  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.095  -3.335   2.098  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.094  -2.695   1.567  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.421  -2.844   1.991  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.252  -3.304   1.125  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.015  -2.544   3.310  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.997  -3.847   4.158  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.499  -3.505   5.405  0.00  0.00           O+0
HETATM   21  N   UNK     0      -3.364  -2.046   3.207  0.00  0.00           N+0
HETATM   22  C   UNK     0      -3.926  -0.786   3.059  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.609  -0.298   4.057  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.905   0.167   1.924  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.946  -0.189   0.923  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.830  -1.558   0.319  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.905  -1.850  -0.659  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.098  -2.419  -0.276  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.110  -2.711  -1.156  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.961  -2.434  -2.505  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.993  -2.732  -3.414  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.779  -1.864  -2.913  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.777  -1.581  -2.002  0.00  0.00           C+0
HETATM   34  N   UNK     0      -2.590   0.503   1.417  0.00  0.00           N+0
HETATM   35  C   UNK     0      -1.560   0.568   2.476  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.176   0.761   0.113  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.211   0.028  -0.312  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.645   1.740  -0.907  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.441   2.888  -0.260  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.944   3.842  -1.289  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.732   4.880  -0.540  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.188   6.043  -0.063  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.973   6.968   0.640  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.309   6.740   0.873  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.855   5.569   0.393  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.067   4.657  -0.304  0.00  0.00           C+0
HETATM   47  N   UNK     0      -1.583   2.298  -1.704  0.00  0.00           N+0
HETATM   48  C   UNK     0      -0.617   1.831  -2.563  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.857   1.958  -3.847  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.715   1.183  -2.401  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.665   1.735  -3.501  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.718   3.259  -3.278  0.00  0.00           C+0
HETATM   53  S   UNK     0       2.801   4.016  -4.536  0.00  0.00           S+0
HETATM   54  C   UNK     0       4.515   3.477  -4.320  0.00  0.00           C+0
HETATM   55  N   UNK     0       1.424   1.358  -1.204  0.00  0.00           N+0
HETATM   56  C   UNK     0       2.008   0.222  -0.528  0.00  0.00           C+0
HETATM   57  O   UNK     0       1.831   0.097   0.718  0.00  0.00           O+0
HETATM   58  C   UNK     0       8.315  -0.253  -1.558  0.00  0.00           C+0
HETATM   59  O   UNK     0       7.470  -0.208  -2.516  0.00  0.00           O+0
HETATM   60  O   UNK     0       9.633  -0.368  -1.877  0.00  0.00           O+0
HETATM   61  H   UNK     0       7.923  -3.604   2.110  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.181  -2.682   3.012  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.554  -2.782   3.677  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.031  -0.553   2.511  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.571  -1.434   1.974  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.804  -2.344   0.018  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.189  -0.529   0.275  0.00  0.00           H+0
HETATM   68  H   UNK     0      10.098  -1.562   1.687  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.112  -2.374   0.087  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.313   0.604   0.350  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.393   0.750   0.934  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.791  -1.138  -1.903  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.594  -0.670  -2.370  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.015  -2.914  -1.641  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.402  -2.461  -1.142  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.982  -1.815   1.097  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.922  -3.124   0.389  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.342  -4.132   0.142  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.559  -4.665   1.307  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.631  -2.634   2.784  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.894  -4.231   2.711  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.143  -2.045   0.740  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.304  -1.909   3.869  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.946  -4.133   4.279  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.642  -4.609   3.714  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.241  -4.079   5.699  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.074  -2.855   3.272  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.236   1.165   2.367  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.106   0.502   0.102  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.933  -0.185   1.482  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.823  -2.377   1.031  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.875  -1.621  -0.266  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.284  -2.665   0.757  0.00  0.00           H+0
HETATM   94  H   UNK     0      -9.056  -3.166  -0.833  0.00  0.00           H+0
HETATM   95  H   UNK     0      -8.959  -3.672  -3.837  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.665  -1.645  -3.988  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.872  -1.131  -2.397  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.976   0.347   3.485  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.165   1.611   2.620  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.696  -0.051   2.248  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.442   1.197  -1.460  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.634   3.434   0.337  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.170   2.572   0.467  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.215   4.294  -1.952  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.676   3.288  -1.935  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.135   6.209  -0.252  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.495   7.876   0.996  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.934   7.457   1.419  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.904   5.352   0.559  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.513   3.735  -0.678  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.523   3.389  -1.624  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.500   0.100  -2.650  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.286   1.503  -4.502  0.00  0.00           H+0
HETATM  114  H   UNK     0       2.682   1.399  -3.360  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.168   3.490  -2.294  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.710   3.712  -3.293  0.00  0.00           H+0
HETATM  117  H   UNK     0       4.904   3.191  -5.310  0.00  0.00           H+0
HETATM  118  H   UNK     0       4.590   2.675  -3.572  0.00  0.00           H+0
HETATM  119  H   UNK     0       5.141   4.314  -3.910  0.00  0.00           H+0
HETATM  120  H   UNK     0       1.560   2.280  -0.749  0.00  0.00           H+0
HETATM  121  H   UNK     0      10.032  -1.309  -2.024  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3   64   65                                             
CONECT    3    2    4    5   66                                             
CONECT    4    3   67   68   69                                             
CONECT    5    3    6   58   70                                             
CONECT    6    5    7   71                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   72                                                  
CONECT   10    9   11   56   73                                             
CONECT   11   10   12   74   75                                             
CONECT   12   11   13   76   77                                             
CONECT   13   12   14   78   79                                             
CONECT   14   13   15   80   81                                             
CONECT   15   14   16   82                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21   83                                             
CONECT   19   18   20   84   85                                             
CONECT   20   19   86                                                       
CONECT   21   18   22   87                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   34   88                                             
CONECT   25   24   26   89   90                                             
CONECT   26   25   27   91   92                                             
CONECT   27   26   28   33                                                  
CONECT   28   27   29   93                                                  
CONECT   29   28   30   94                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   95                                                       
CONECT   32   30   33   96                                                  
CONECT   33   32   27   97                                                  
CONECT   34   24   35   36                                                  
CONECT   35   34   98   99  100                                             
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   47  101                                             
CONECT   39   38   40  102  103                                             
CONECT   40   39   41  104  105                                             
CONECT   41   40   42   46                                                  
CONECT   42   41   43  106                                                  
CONECT   43   42   44  107                                                  
CONECT   44   43   45  108                                                  
CONECT   45   44   46  109                                                  
CONECT   46   45   41  110                                                  
CONECT   47   38   48  111                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   55  112                                             
CONECT   51   50   52  113  114                                             
CONECT   52   51   53  115  116                                             
CONECT   53   52   54                                                       
CONECT   54   53  117  118  119                                             
CONECT   55   50   56  120                                                  
CONECT   56   55   57   10                                                  
CONECT   57   56                                                            
CONECT   58    5   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58  121                                                       
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    2                                                            
CONECT   65    2                                                            
CONECT   66    3                                                            
CONECT   67    4                                                            
CONECT   68    4                                                            
CONECT   69    4                                                            
CONECT   70    5                                                            
CONECT   71    6                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   11                                                            
CONECT   75   11                                                            
CONECT   76   12                                                            
CONECT   77   12                                                            
CONECT   78   13                                                            
CONECT   79   13                                                            
CONECT   80   14                                                            
CONECT   81   14                                                            
CONECT   82   15                                                            
CONECT   83   18                                                            
CONECT   84   19                                                            
CONECT   85   19                                                            
CONECT   86   20                                                            
CONECT   87   21                                                            
CONECT   88   24                                                            
CONECT   89   25                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   26                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   35                                                            
CONECT   99   35                                                            
CONECT  100   35                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   39                                                            
CONECT  104   40                                                            
CONECT  105   40                                                            
CONECT  106   42                                                            
CONECT  107   43                                                            
CONECT  108   44                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   47                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   51                                                            
CONECT  115   52                                                            
CONECT  116   52                                                            
CONECT  117   54                                                            
CONECT  118   54                                                            
CONECT  119   54                                                            
CONECT  120   55                                                            
CONECT  121   60                                                            
MASTER        0    0    0    0    0    0    0    0  121    0  246    0
END

RDKit          3D

121123  0  0  0  0  0  0  0  0999 V2000
    8.1386   -2.6681    2.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6819   -1.4503    1.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2156   -1.4763    0.5437 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7063   -1.4681    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443   -0.1735   -0.1639 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3755   -0.0763   -0.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    0.0230   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    0.6692    0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -0.6751   -1.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.7985   -1.2414 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4451   -2.2215   -0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -2.6767    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   -3.7678    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -3.3349    2.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -2.6952    1.5667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -2.8443    1.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -3.3035    1.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155   -2.5443    3.3097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9967   -3.8468    4.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   -3.5053    5.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9263   -0.7855    3.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6089   -0.2984    4.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048    0.1667    1.9238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9462   -0.1887    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305   -1.5581    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9053   -1.8500   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0978   -2.4193   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1100   -2.7113   -1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9613   -2.4342   -2.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9926   -2.7318   -3.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7787   -1.8641   -2.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7770   -1.5810   -2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    0.5029    1.4169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    0.5682    2.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764    0.7612    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    0.0275   -0.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451    1.7398   -0.9071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4412    2.8884   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440    3.8416   -1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318    4.8797   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1877    6.0432   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9729    6.9680    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3085    6.7403    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8554    5.5687    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0674    4.6572   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835    2.2977   -1.7038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166    1.8313   -2.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567    1.9578   -3.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    1.1833   -2.4010 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6647    1.7352   -3.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180    3.2587   -3.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006    4.0156   -4.5356 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    3.4771   -4.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    1.3576   -1.2039 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    0.2218   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310    0.0972    0.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3146   -0.2534   -1.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -0.2081   -2.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6326   -0.3683   -1.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9229   -3.6041    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1809   -2.6824    3.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540   -2.7816    3.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312   -0.5531    2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705   -1.4343    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8044   -2.3443    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887   -0.5286    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0981   -1.5622    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1117   -2.3738    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125    0.6036    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    0.7503    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910   -1.1376   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -0.6697   -2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151   -2.9145   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018   -2.4610   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822   -1.8150    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218   -3.1237    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424   -4.1321    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -4.6646    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -2.6341    2.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -4.2311    2.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -2.0446    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -1.9089    3.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -4.1329    4.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422   -4.6092    3.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412   -4.0791    5.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735   -2.8549    3.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362    1.1654    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1057    0.5017    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9333   -0.1848    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8231   -2.3767    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8750   -1.6205   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2835   -2.6646    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0557   -3.1656   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9588   -3.6724   -3.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6655   -1.6449   -3.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715   -1.1308   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    0.3471    3.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654    1.6107    2.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958   -0.0511    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    1.1969   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337    3.4335    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700    2.5720    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    4.2938   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765    3.2883   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    6.2091   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952    7.8756    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9341    7.4566    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9037    5.3523    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5134    3.7351   -0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    3.3888   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005    0.0996   -2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    1.5029   -4.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    1.3991   -3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679    3.4896   -2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    3.7122   -3.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    3.1905   -5.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900    2.6748   -3.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    4.3140   -3.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    2.2804   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0320   -1.3094   -2.0243 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-Methyl-2-({[2,5,11,14-tetrahydroxy-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-[2-(methylsulfanyl)ethyl]-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)pentanoate	Generator
3-Methyl-2-({[2,5,11,14-tetrahydroxy-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-[2-(methylsulphanyl)ethyl]-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)pentanoate	Generator
3-Methyl-2-({[2,5,11,14-tetrahydroxy-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-[2-(methylsulphanyl)ethyl]-8-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)pentanoic acid	Generator

Chemical Formula

C₄₂H₆₁N₇O₁₀S

Average Mass

856.0500 Da

Monoisotopic Mass

855.42006 Da

IUPAC Name

(2S,3S)-2-({[(3S,6S,9R,12R,15S)-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(NC(=O)NC1CCCCNC(=O)C(CO)NC(=O)C(CCC2=CC=C(O)C=C2)N(C)C(=O)C(CCC2=CC=CC=C2)NC(=O)C(CCSC)NC1=O)C(O)=O

InChI Identifier

InChI=1S/C42H61N7O10S/c1-5-26(2)35(41(57)58)48-42(59)47-30-13-9-10-23-43-36(52)33(25-50)46-39(55)34(21-17-28-14-18-29(51)19-15-28)49(3)40(56)32(20-16-27-11-7-6-8-12-27)45-38(54)31(22-24-60-4)44-37(30)53/h6-8,11-12,14-15,18-19,26,30-35,50-51H,5,9-10,13,16-17,20-25H2,1-4H3,(H,43,52)(H,44,53)(H,45,54)(H,46,55)(H,57,58)(H2,47,48,59)

InChI Key

CWANKXLXOYMBBJ-UHFFFAOYSA-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
Aphanizomenon flos-aquae	LOTUS Database	35616633
Nodularia spumigena	NPAtlas	27834904

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	1.22	ALOGPS
logP	2	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.88	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	255.6 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	224.94 m³·mol⁻¹	ChemAxon
Polarizability	92.61 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

NPA028805

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684831

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nodulapeptin 855a (NP0015883)

MOL for NP0015883 (Nodulapeptin 855a)

3D MOL for NP0015883 (Nodulapeptin 855a)

3D SDF for NP0015883 (Nodulapeptin 855a)

3D-SDF for NP0015883 (Nodulapeptin 855a)

PDB for NP0015883 (Nodulapeptin 855a)

3D PDB for NP0015883 (Nodulapeptin 855a)

SMILES for NP0015883 (Nodulapeptin 855a)

INCHI for NP0015883 (Nodulapeptin 855a)

Structure for NP0015883 (Nodulapeptin 855a)

3D Structure for NP0015883 (Nodulapeptin 855a)