NP-MRD: Showing NP-Card for Chaxamycin C (NP0010017)

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Record Information

Version

2.0

Created at

2021-01-05 19:40:38 UTC

Updated at

2021-07-15 17:04:54 UTC

NP-MRD ID

NP0010017

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chaxamycin C

Provided By

NPAtlas

Description

Chaxamycin C is found in Streptomyces. Based on a literature review very few articles have been published on (7Z,9R,10S,11R,12R,13R,14R,15R,16S,17S,18Z,20Z)-2,4,10,12,14,16,22-heptahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,25-heptamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]Octacosa-1,3,5(27),7,18,20,22,24-octaene-6,26,28-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121303D          

 92 94  0  0  0  0            999 V2000
    1.8048    1.1360   -4.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184    1.2890   -2.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    2.2266   -1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924    3.2765   -2.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425    4.6907   -2.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    5.2994   -3.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    5.4654   -0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    5.6711   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306    5.2893   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    4.0657   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265    3.4075    1.0611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7728    3.9338    2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463    1.9156    0.8426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7003    1.7164   -0.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    1.1872    0.8676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6537    1.8046   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -0.2570    0.6858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3514   -0.6231   -0.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467   -1.0167    0.6697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2610   -1.6735    2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -1.9771   -0.4356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6155   -2.6202   -0.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -3.1346   -0.4509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7718   -4.1546    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -2.7308   -0.7451 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0359   -1.3028   -0.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900   -3.2209   -0.2571 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1388   -4.3786    0.7219 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4541   -4.7940    1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -3.6871   -1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -3.1821   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620   -3.7576   -2.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547   -2.1776   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716   -2.3911   -0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248   -0.9519    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -0.9013    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941   -1.8933    2.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    0.0799    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    0.0716    3.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    1.0371    1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862    2.0678    2.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    1.0121    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    0.0423   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    0.1946   -1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -0.5438   -2.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    2.1041   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    2.8700    0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    0.5196   -4.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193    2.0167   -4.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    0.4661   -4.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354    3.0952   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874    5.8914   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423    6.2508    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    6.0638   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912    3.5237   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229    3.4843    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    3.4617    2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555    3.6703    3.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622    5.0425    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    1.5688    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640    1.3401   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    1.4455    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208    2.7951    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    1.7510   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710    1.1468   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967   -0.7503    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050   -0.3619   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -0.2967    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -0.8825    2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -1.9361    2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   -2.4367    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329   -1.5000   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489   -2.9315   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -3.6363   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925   -5.1970    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232   -4.0848    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082   -4.1156    1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315   -2.7347   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267   -0.8272   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992   -2.4132    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920   -5.2257    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -4.0176    1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -4.2139    1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   -4.4787   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -3.2360   -3.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246   -3.5138   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -4.8399   -2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7904   -2.6642    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020   -0.5993    4.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    1.0963    4.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -0.2685    4.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251    2.0478    3.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 44  2  1  0  0  0  0
 46  3  1  0  0  0  0
 43 35  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  4 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 56  1  1  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 13 60  1  1  0  0  0
 14 61  1  0  0  0  0
 15 62  1  1  0  0  0
 16 63  1  0  0  0  0
 16 64  1  0  0  0  0
 16 65  1  0  0  0  0
 17 66  1  1  0  0  0
 18 67  1  0  0  0  0
 19 68  1  6  0  0  0
 20 69  1  0  0  0  0
 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 21 72  1  6  0  0  0
 22 73  1  0  0  0  0
 23 74  1  6  0  0  0
 24 75  1  0  0  0  0
 24 76  1  0  0  0  0
 24 77  1  0  0  0  0
 25 78  1  6  0  0  0
 26 79  1  0  0  0  0
 27 80  1  1  0  0  0
 28 81  1  0  0  0  0
 28 82  1  0  0  0  0
 29 83  1  0  0  0  0
 30 84  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 37 88  1  0  0  0  0
 39 89  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
 41 92  1  0  0  0  0
M  END

     RDKit          3D

 92 94  0  0  0  0  0  0  0  0999 V2000
    1.8048    1.1360   -4.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184    1.2890   -2.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    2.2266   -1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924    3.2765   -2.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425    4.6907   -2.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    5.2994   -3.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    5.4654   -0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    5.6711   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306    5.2893   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    4.0657   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265    3.4075    1.0611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7728    3.9338    2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463    1.9156    0.8426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7003    1.7164   -0.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    1.1872    0.8676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6537    1.8046   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -0.2570    0.6858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3514   -0.6231   -0.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467   -1.0167    0.6697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2610   -1.6735    2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -1.9771   -0.4356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6155   -2.6202   -0.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -3.1346   -0.4509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7718   -4.1546    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -2.7308   -0.7451 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0359   -1.3028   -0.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900   -3.2209   -0.2571 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1388   -4.3786    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541   -4.7940    1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -3.6871   -1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -3.1821   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620   -3.7576   -2.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547   -2.1776   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716   -2.3911   -0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248   -0.9519    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -0.9013    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941   -1.8933    2.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    0.0799    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    0.0716    3.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    1.0371    1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862    2.0678    2.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    1.0121    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    0.0423   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    0.1946   -1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -0.5438   -2.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    2.1041   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    2.8700    0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    0.5196   -4.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193    2.0167   -4.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    0.4661   -4.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354    3.0952   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874    5.8914   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423    6.2508    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    6.0638   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912    3.5237   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229    3.4843    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 92  1  0
M  END


  Mrv1652307012121303D          

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 41 92  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010017

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(O[H])=C2C3=C1C(=O)C(N([H])C(=O)\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C(/C2=O)C([H])([H])[H])C([H])([H])O[H])=C(C3=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H45NO11/c1-14-10-8-9-11-22(38)36-26-16(3)32(44)23-24(33(45)20(7)34(46)25(23)35(26)47)28(40)15(2)12-21(13-37)31(43)19(6)30(42)18(5)29(41)17(4)27(14)39/h8-12,14,17-19,21,27,29-31,37,39,41-43,45-46H,13H2,1-7H3,(H,36,38)/b10-8?,11-9-,15-12-/t14-,17+,18+,19-,21+,27-,29+,30-,31+/m0/s1

> <INCHI_KEY>
DKNKXGMUDKSFMM-XVOAWYGFSA-N

> <FORMULA>
C35H45NO11

> <MOLECULAR_WEIGHT>
655.741

> <EXACT_MASS>
655.299261273

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
67.32040689646335

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z,9R,10S,12R,13R,14R,15R,16S,17S,18Z,20Z)-2,4,10,12,14,16-hexahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,25-heptamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.181229948666667

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.766336948578587

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.629555978195208

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6455319568063063

> <JCHEM_POLAR_SURFACE_AREA>
221.91999999999996

> <JCHEM_REFRACTIVITY>
179.30720000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7Z,9R,10S,12R,13R,14R,15R,16S,17S,18Z,20Z)-2,4,10,12,14,16-hexahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,25-heptamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 94  0  0  0  0  0  0  0  0999 V2000
    1.8048    1.1360   -4.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184    1.2890   -2.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    2.2266   -1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924    3.2765   -2.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425    4.6907   -2.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    5.2994   -3.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    5.4654   -0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    5.6711   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306    5.2893   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    4.0657   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265    3.4075    1.0611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7728    3.9338    2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463    1.9156    0.8426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7003    1.7164   -0.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    1.1872    0.8676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6537    1.8046   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -0.2570    0.6858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3514   -0.6231   -0.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467   -1.0167    0.6697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2610   -1.6735    2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -1.9771   -0.4356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6155   -2.6202   -0.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -3.1346   -0.4509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7718   -4.1546    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -2.7308   -0.7451 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0359   -1.3028   -0.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900   -3.2209   -0.2571 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1388   -4.3786    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541   -4.7940    1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -3.6871   -1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -3.1821   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620   -3.7576   -2.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547   -2.1776   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716   -2.3911   -0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248   -0.9519    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -0.9013    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941   -1.8933    2.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    0.0799    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    0.0716    3.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    1.0371    1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862    2.0678    2.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    1.0121    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    0.0423   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    0.1946   -1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -0.5438   -2.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    2.1041   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    2.8700    0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    0.5196   -4.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193    2.0167   -4.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    0.4661   -4.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354    3.0952   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874    5.8914   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423    6.2508    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    6.0638   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6229    3.4843    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    3.4617    2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7622    5.0425    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    1.5688    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640    1.3401   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    1.4455    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208    2.7951    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    1.7510   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710    1.1468   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967   -0.7503    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050   -0.3619   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -0.2967    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -0.8825    2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -1.9361    2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   -2.4367    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329   -1.5000   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489   -2.9315   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -3.6363   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925   -5.1970    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232   -4.0848    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082   -4.1156    1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315   -2.7347   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267   -0.8272   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992   -2.4132    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920   -5.2257    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -4.0176    1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -4.2139    1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   -4.4787   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -3.2360   -3.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246   -3.5138   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -4.8399   -2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7904   -2.6642    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020   -0.5993    4.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    1.0963    4.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -0.2685    4.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251    2.0478    3.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 42 46  1  0
 46 47  2  0
 44  2  1  0
 46  3  1  0
 43 35  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  7 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 11 56  1  1
 12 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  1
 14 61  1  0
 15 62  1  1
 16 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  1
 18 67  1  0
 19 68  1  6
 20 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  6
 22 73  1  0
 23 74  1  6
 24 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  6
 26 79  1  0
 27 80  1  1
 28 81  1  0
 28 82  1  0
 29 83  1  0
 30 84  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 41 92  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       1.805   1.136  -4.095  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.718   1.289  -2.546  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.171   2.227  -1.774  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.192   3.276  -2.200  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.443   4.691  -2.160  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.628   5.299  -3.283  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.495   5.465  -0.879  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.586   5.671  -0.114  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.931   5.289  -0.395  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.384   4.066  -0.244  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.527   3.408   1.061  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.773   3.934   2.208  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.346   1.916   0.843  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.700   1.716  -0.395  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.659   1.187   0.868  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.654   1.805  -0.131  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.662  -0.257   0.686  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.351  -0.623  -0.500  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.347  -1.017   0.670  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.261  -1.674   2.049  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.354  -1.977  -0.436  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.615  -2.620  -0.451  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.337  -3.135  -0.451  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.772  -4.155   0.499  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.003  -2.731  -0.745  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.036  -1.303  -0.576  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.290  -3.221  -0.257  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.139  -4.379   0.722  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.454  -4.794   1.118  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.232  -3.687  -1.287  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.424  -3.182  -1.352  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.262  -3.758  -2.522  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.055  -2.178  -0.493  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.272  -2.391  -0.265  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.525  -0.952   0.153  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.671  -0.901   1.528  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.394  -1.893   2.247  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.150   0.080   2.339  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.347   0.072   3.804  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.448   1.037   1.676  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.886   2.068   2.454  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.282   1.012   0.284  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.808   0.042  -0.535  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.525   0.195  -1.926  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.877  -0.544  -2.956  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.463   2.104  -0.334  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.104   2.870   0.667  0.00  0.00           O+0
HETATM   48  H   UNK     0       2.740   0.520  -4.339  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.019   2.017  -4.661  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.003   0.466  -4.455  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.835   3.095  -2.596  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.487   5.891  -0.565  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.342   6.251   0.809  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.696   6.064  -0.772  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.691   3.524  -1.160  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.623   3.484   1.409  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.793   3.462   2.400  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.356   3.670   3.156  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.762   5.043   2.234  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.637   1.569   1.596  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.264   1.340  -1.083  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.120   1.446   1.868  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.021   2.795   0.193  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.292   1.751  -1.154  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.571   1.147  -0.020  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.297  -0.750   1.476  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.905  -0.362  -1.308  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.486  -0.297   0.696  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.514  -0.883   2.838  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.222  -1.936   2.326  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.018  -2.437   2.217  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.233  -1.500  -1.442  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.749  -2.932  -1.387  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.716  -3.636  -1.462  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.692  -5.197   0.050  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.923  -4.085   0.516  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.508  -4.116   1.536  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.132  -2.735  -1.914  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.327  -0.827  -1.329  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.699  -2.413   0.382  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.592  -5.226   0.377  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.719  -4.018   1.696  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.808  -4.214   1.825  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.871  -4.479  -1.986  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.989  -3.236  -3.451  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.325  -3.514  -2.313  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.171  -4.840  -2.522  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.790  -2.664   1.792  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.202  -0.599   4.019  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.692   1.096   4.109  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.489  -0.269   4.385  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.025   2.048   3.443  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3   44                                                  
CONECT    3    2    4   46                                                  
CONECT    4    3    5   51                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   52                                                  
CONECT    8    7    9   53                                                  
CONECT    9    8   10   54                                                  
CONECT   10    9   11   55                                                  
CONECT   11   10   12   13   56                                             
CONECT   12   11   57   58   59                                             
CONECT   13   11   14   15   60                                             
CONECT   14   13   61                                                       
CONECT   15   13   16   17   62                                             
CONECT   16   15   63   64   65                                             
CONECT   17   15   18   19   66                                             
CONECT   18   17   67                                                       
CONECT   19   17   20   21   68                                             
CONECT   20   19   69   70   71                                             
CONECT   21   19   22   23   72                                             
CONECT   22   21   73                                                       
CONECT   23   21   24   25   74                                             
CONECT   24   23   75   76   77                                             
CONECT   25   23   26   27   78                                             
CONECT   26   25   79                                                       
CONECT   27   25   28   30   80                                             
CONECT   28   27   29   81   82                                             
CONECT   29   28   83                                                       
CONECT   30   27   31   84                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   85   86   87                                             
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   43                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   88                                                       
CONECT   38   36   39   40                                                  
CONECT   39   38   89   90   91                                             
CONECT   40   38   41   42                                                  
CONECT   41   40   92                                                       
CONECT   42   40   43   46                                                  
CONECT   43   42   44   35                                                  
CONECT   44   43   45    2                                                  
CONECT   45   44                                                            
CONECT   46   42   47    3                                                  
CONECT   47   46                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    4                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   37                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   41                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  188    0
END

RDKit          3D

92 94  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  2  0
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  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  7 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 11 56  1  1
 12 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  1
 14 61  1  0
 15 62  1  1
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 16 64  1  0
 16 65  1  0
 17 66  1  1
 18 67  1  0
 19 68  1  6
 20 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  6
 22 73  1  0
 23 74  1  6
 24 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  6
 26 79  1  0
 27 80  1  1
 28 81  1  0
 28 82  1  0
 29 83  1  0
 30 84  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 41 92  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₅H₄₅NO₁₁

Average Mass

655.7410 Da

Monoisotopic Mass

655.29926 Da

IUPAC Name

(7Z,9R,10S,12R,13R,14R,15R,16S,17S,18Z,20Z)-2,4,10,12,14,16-hexahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,25-heptamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1\C=C/C=C\C(=O)NC2=C(C)C(=O)C3=C(C(O)=C(C)C(O)=C3C2=O)C(=O)\C(C)=C/[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O

InChI Identifier

InChI=1S/C35H45NO11/c1-14-10-8-9-11-22(38)36-26-16(3)32(44)23-24(33(45)20(7)34(46)25(23)35(26)47)28(40)15(2)12-21(13-37)31(43)19(6)30(42)18(5)29(41)17(4)27(14)39/h8-12,14,17-19,21,27,29-31,37,39,41-43,45-46H,13H2,1-7H3,(H,36,38)/b10-8-,11-9-,15-12-/t14-,17+,18+,19-,21+,27-,29+,30-,31+/m0/s1

InChI Key

DKNKXGMUDKSFMM-XVOAWYGFSA-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
Streptomyces	NPAtlas	21553813

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	1.84	ALOGPS
logP	2.18	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	5.63	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	221.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	179.31 m³·mol⁻¹	ChemAxon
Polarizability	67.32 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	No	ChemAxon

External Links

NPAtlas ID

NPA013936

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Chaxamycin C (NP0010017)

MOL for NP0010017 (Chaxamycin C)

3D MOL for NP0010017 (Chaxamycin C)

3D SDF for NP0010017 (Chaxamycin C)

3D-SDF for NP0010017 (Chaxamycin C)

PDB for NP0010017 (Chaxamycin C)

3D PDB for NP0010017 (Chaxamycin C)

SMILES for NP0010017 (Chaxamycin C)

INCHI for NP0010017 (Chaxamycin C)

Structure for NP0010017 (Chaxamycin C)

3D Structure for NP0010017 (Chaxamycin C)