NP-MRD: Showing NP-Card for Arundifungin (NP0003960)

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Record Information

Version

1.0

Created at

2020-12-09 01:29:38 UTC

Updated at

2021-07-15 16:47:51 UTC

NP-MRD ID

NP0003960

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arundifungin

Provided By

NPAtlas

Description

Arundifungin is found in Arthrinium arundinis. It was first documented in 2001 (PMID: 11770831). Based on a literature review very few articles have been published on 4-{[14-hydroxy-2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl]oxy}-4-oxobutanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117493D          

 98101  0  0  0  0            999 V2000
   -2.9086   -1.0389   -1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190    0.1856   -0.6245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9045    0.2786   -0.8037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7542   -0.7947   -0.2870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2089   -0.5216   -0.5851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5031   -0.3837   -1.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9393    0.3658    0.3454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4380   -0.1212    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5813    0.2427    1.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0550    1.7753   -0.1623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0473    2.4860    0.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    0.5924    0.6748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6162    1.7422    1.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -0.3729    1.7861 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5363   -1.1273    1.6865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5771   -0.0459    1.2325 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1803    0.3522    2.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -0.5457    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    0.3455   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    1.7090   -0.5491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8923    1.5519   -0.6112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4185    1.0701    0.6854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3515    2.1836    1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936    0.0026   -0.9968 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2771   -0.1555   -2.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    1.0726   -0.7004 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3839    0.7598    0.4792 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1479   -0.5435    0.3514 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4515   -0.3380   -0.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684   -0.5484    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3896   -0.9304    1.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9556   -0.3578    0.1748 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6596    0.6333    1.0914 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9594    1.9272    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3757    2.9019    1.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8476    2.0640    0.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -1.5885   -0.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8366   -1.7134   -1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548   -2.9698    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -1.2487   -0.2673 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9598   -2.3497   -0.5362 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6890   -2.0100    0.2118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5514   -1.9487   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -1.2874   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815   -0.9262   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    1.0364   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1942    1.3062   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751    0.2952   -1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216   -1.7294   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7202   -0.9832    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6837   -1.5830   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3111   -0.8696   -2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7643   -0.2773   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5471   -0.9669    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0173    0.7266    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5486    1.0933    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1563    2.3806   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3525    1.6996   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2861    3.2887   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783    2.3831    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7011   -1.0331    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829    0.2091    2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698   -2.0098    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191   -1.4902    2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318    0.1446    3.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -0.4004    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365    1.3320    2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    2.1282   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    2.4253    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    0.8132   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    2.5436   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587    1.7250    2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    2.8091    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    2.8739    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    0.1563   -2.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676   -1.1328   -2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400    0.5807   -2.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164    1.3437   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459    1.9928   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    0.7519    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945    1.5915    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395   -0.9124    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0620   -0.1233   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4660   -1.3491    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7248    0.7427    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5505    0.2564    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3292    2.9065    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9117   -2.0473   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966   -2.5562   -2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   -0.7886   -2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -3.0735    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332   -3.0810    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922   -3.7284   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7902   -0.9831    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -2.4966   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -3.3280   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202   -2.5724   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028   -2.3952    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 19 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 22 12  1  0  0  0  0
 40 24  1  0  0  0  0
 22 16  1  0  0  0  0
 42 18  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  6  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  5 51  1  1  0  0  0
  6 52  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  9 56  1  0  0  0  0
 10 57  1  0  0  0  0
 10 58  1  0  0  0  0
 11 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 61  1  0  0  0  0
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 15 63  1  0  0  0  0
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 17 65  1  0  0  0  0
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 42 97  1  0  0  0  0
 42 98  1  0  0  0  0
M  END

     RDKit          3D

 98101  0  0  0  0  0  0  0  0999 V2000
   -2.9086   -1.0389   -1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190    0.1856   -0.6245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9045    0.2786   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7542   -0.7947   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2089   -0.5216   -0.5851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5031   -0.3837   -1.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9393    0.3658    0.3454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4380   -0.1212    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5813    0.2427    1.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0550    1.7753   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0473    2.4860    0.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    0.5924    0.6748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6162    1.7422    1.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -0.3729    1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363   -1.1273    1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -0.0459    1.2325 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1803    0.3522    2.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -0.5457    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    0.3455   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    1.7090   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923    1.5519   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185    1.0701    0.6854 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4936    0.0026   -0.9968 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2771   -0.1555   -2.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    1.0726   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839    0.7598    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479   -0.5435    0.3514 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4515   -0.3380   -0.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684   -0.5484    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3896   -0.9304    1.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9556   -0.3578    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6596    0.6333    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594    1.9272    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3757    2.9019    1.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8476    2.0640    0.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -1.5885   -0.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8366   -1.7134   -1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548   -2.9698    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -1.2487   -0.2673 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9598   -2.3497   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -2.0100    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -1.9487   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -1.2874   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815   -0.9262   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    1.0364   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117493D          

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  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  9 56  1  0  0  0  0
 10 57  1  0  0  0  0
 10 58  1  0  0  0  0
 11 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 61  1  0  0  0  0
 14 62  1  0  0  0  0
 15 63  1  0  0  0  0
 15 64  1  0  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 23 74  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 27 80  1  0  0  0  0
 27 81  1  0  0  0  0
 28 82  1  1  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 36 87  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
 39 93  1  0  0  0  0
 40 94  1  1  0  0  0
 41 95  1  0  0  0  0
 41 96  1  0  0  0  0
 42 97  1  0  0  0  0
 42 98  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003960

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@](O[H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@](O[H])(C([H])([H])[H])C([H])([H])O[H])[C@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H56O8/c1-21(8-11-25(36)32(6,40)20-35)34(41)19-18-31(5)23-9-10-24-29(2,3)26(42-28(39)13-12-27(37)38)15-16-30(24,4)22(23)14-17-33(31,34)7/h21,24-26,35-36,40-41H,8-20H2,1-7H3,(H,37,38)/t21-,24-,25-,26-,30+,31-,32-,33+,34-/m0/s1

> <INCHI_KEY>
GLRAJYAKZQKFPH-UHFFFAOYSA-N

> <FORMULA>
C34H56O8

> <MOLECULAR_WEIGHT>
592.814

> <EXACT_MASS>
592.397518763

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
67.59316599638522

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(2S,5S,7R,11S,14S,15R)-14-hydroxy-2,6,6,11,15-pentamethyl-14-[(2S,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-4-oxobutanoic acid

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.7039658659999994

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.18964644141655

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.296305866086089

> <JCHEM_PKA_STRONGEST_BASIC>
0.3044666329089035

> <JCHEM_POLAR_SURFACE_AREA>
144.51999999999998

> <JCHEM_REFRACTIVITY>
159.93190000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2S,5S,7R,11S,14S,15R)-14-hydroxy-2,6,6,11,15-pentamethyl-14-[(2S,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98101  0  0  0  0  0  0  0  0999 V2000
   -2.9086   -1.0389   -1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190    0.1856   -0.6245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9045    0.2786   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7542   -0.7947   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2089   -0.5216   -0.5851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5031   -0.3837   -1.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9393    0.3658    0.3454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4380   -0.1212    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5813    0.2427    1.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0550    1.7753   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0473    2.4860    0.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    0.5924    0.6748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6162    1.7422    1.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -0.3729    1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363   -1.1273    1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -0.0459    1.2325 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1803    0.3522    2.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -0.5457    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    0.3455   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    1.7090   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923    1.5519   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185    1.0701    0.6854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3515    2.1836    1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936    0.0026   -0.9968 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2771   -0.1555   -2.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    1.0726   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839    0.7598    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479   -0.5435    0.3514 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4515   -0.3380   -0.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684   -0.5484    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3896   -0.9304    1.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6596    0.6333    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594    1.9272    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3757    2.9019    1.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8476    2.0640    0.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -1.5885   -0.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8366   -1.7134   -1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548   -2.9698    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -1.2487   -0.2673 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9598   -2.3497   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -2.0100    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -1.9487   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -1.2874   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815   -0.9262   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    1.0364   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0751    0.2952   -1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216   -1.7294   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6837   -1.5830   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3111   -0.8696   -2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7643   -0.2773   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5471   -0.9669    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0173    0.7266    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1563    2.3806   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3525    1.6996   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2861    3.2887   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783    2.3831    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7011   -1.0331    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829    0.2091    2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4318    0.1446    3.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -0.4004    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365    1.3320    2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    2.1282   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    2.4253    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    0.8132   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    2.5436   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587    1.7250    2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    2.8091    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    2.8739    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    0.1563   -2.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676   -1.1328   -2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400    0.5807   -2.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164    1.3437   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459    1.9928   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0945    1.5915    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395   -0.9124    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0620   -0.1233   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4660   -1.3491    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7248    0.7427    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5505    0.2564    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3292    2.9065    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2966   -2.5562   -2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   -0.7886   -2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -3.0735    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332   -3.0810    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922   -3.7284   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7902   -0.9831    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -2.4966   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -3.3280   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202   -2.5724   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028   -2.3952    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  1
  7 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 19 24  1  0
 24 25  1  6
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 29 30  1  0
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 30 32  1  0
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 33 34  1  0
 34 35  2  0
 34 36  1  0
 28 37  1  0
 37 38  1  6
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 22 12  1  0
 40 24  1  0
 22 16  1  0
 42 18  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  6
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  1
  6 52  1  0
  8 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 13 60  1  0
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 14 62  1  0
 15 63  1  0
 15 64  1  0
 17 65  1  0
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 21 70  1  0
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 23 73  1  0
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 25 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  1
 32 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 36 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  1
 41 95  1  0
 41 96  1  0
 42 97  1  0
 42 98  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      -2.909  -1.039  -1.285  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.419   0.186  -0.625  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.904   0.279  -0.804  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.754  -0.795  -0.287  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.209  -0.522  -0.585  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.503  -0.384  -1.928  0.00  0.00           O+0
HETATM    7  C   UNK     0      -7.939   0.366   0.345  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.438  -0.121   0.351  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.581   0.243   1.666  0.00  0.00           O+0
HETATM   10  C   UNK     0      -8.055   1.775  -0.162  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.047   2.486   0.542  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.860   0.592   0.675  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.616   1.742   1.061  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.853  -0.373   1.786  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.536  -1.127   1.687  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.577  -0.046   1.232  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.180   0.352   2.498  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.469  -0.546   0.305  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.163   0.346  -0.384  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.617   1.709  -0.549  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.892   1.552  -0.611  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.419   1.070   0.685  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.351   2.184   1.745  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.494   0.003  -0.997  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.277  -0.156  -2.458  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.524   1.073  -0.700  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.384   0.760   0.479  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.148  -0.544   0.351  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.452  -0.338  -0.150  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.568  -0.548   0.631  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.390  -0.930   1.821  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.956  -0.358   0.175  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.660   0.633   1.091  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.959   1.927   1.047  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.376   2.902   1.743  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.848   2.064   0.241  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.368  -1.589  -0.414  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.837  -1.713  -1.841  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.555  -2.970   0.221  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.926  -1.249  -0.267  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.960  -2.350  -0.536  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.689  -2.010   0.212  0.00  0.00           C+0
HETATM   43  H   UNK     0      -3.551  -1.949  -1.054  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.861  -1.287  -1.189  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.082  -0.926  -2.400  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.079   1.036  -1.374  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.194   1.306  -0.504  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.075   0.295  -1.933  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.522  -1.729  -0.866  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.720  -0.983   0.806  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.684  -1.583  -0.359  0.00  0.00           H+0
HETATM   52  H   UNK     0      -8.311  -0.870  -2.223  0.00  0.00           H+0
HETATM   53  H   UNK     0      -9.764  -0.277  -0.682  0.00  0.00           H+0
HETATM   54  H   UNK     0      -9.547  -0.967   1.029  0.00  0.00           H+0
HETATM   55  H   UNK     0     -10.017   0.727   0.767  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.549   1.093   2.168  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.156   2.381  -0.126  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.352   1.700  -1.241  0.00  0.00           H+0
HETATM   59  H   UNK     0      -9.286   3.289  -0.013  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.678   2.383   0.306  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.701  -1.033   1.918  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.783   0.209   2.755  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.570  -2.010   1.054  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.319  -1.490   2.716  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.432   0.145   3.425  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.017  -0.400   2.597  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.637   1.332   2.464  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.907   2.128  -1.560  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.952   2.425   0.187  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.063   0.813  -1.405  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.351   2.544  -0.850  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.459   1.725   2.735  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.449   2.809   1.613  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.204   2.874   1.604  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.244   0.156  -2.785  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.468  -1.133  -2.888  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.940   0.581  -2.992  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.116   1.344  -1.599  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.946   1.993  -0.448  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.729   0.752   1.381  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.095   1.591   0.603  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.239  -0.912   1.409  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.062  -0.123  -0.879  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.466  -1.349   0.361  0.00  0.00           H+0
HETATM   85  H   UNK     0      10.725   0.743   0.897  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.550   0.256   2.150  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.329   2.906   0.156  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.912  -2.047  -1.784  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.297  -2.556  -2.284  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.824  -0.789  -2.412  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.950  -3.074   1.134  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.633  -3.081   0.418  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.292  -3.728  -0.553  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.790  -0.983   0.830  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.695  -2.497  -1.593  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.330  -3.328  -0.170  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.120  -2.572  -0.246  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.803  -2.395   1.254  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3   12   46                                             
CONECT    3    2    4   47   48                                             
CONECT    4    3    5   49   50                                             
CONECT    5    4    6    7   51                                             
CONECT    6    5   52                                                       
CONECT    7    5    8    9   10                                             
CONECT    8    7   53   54   55                                             
CONECT    9    7   56                                                       
CONECT   10    7   11   57   58                                             
CONECT   11   10   59                                                       
CONECT   12    2   13   14   22                                             
CONECT   13   12   60                                                       
CONECT   14   12   15   61   62                                             
CONECT   15   14   16   63   64                                             
CONECT   16   15   17   18   22                                             
CONECT   17   16   65   66   67                                             
CONECT   18   16   19   42                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   68   69                                             
CONECT   21   20   22   70   71                                             
CONECT   22   21   23   12   16                                             
CONECT   23   22   72   73   74                                             
CONECT   24   19   25   26   40                                             
CONECT   25   24   75   76   77                                             
CONECT   26   24   27   78   79                                             
CONECT   27   26   28   80   81                                             
CONECT   28   27   29   37   82                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   83   84                                             
CONECT   33   32   34   85   86                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   87                                                       
CONECT   37   28   38   39   40                                             
CONECT   38   37   88   89   90                                             
CONECT   39   37   91   92   93                                             
CONECT   40   37   41   24   94                                             
CONECT   41   40   42   95   96                                             
CONECT   42   41   18   97   98                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   23                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   36                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  202    0
END

RDKit          3D

98101  0  0  0  0  0  0  0  0999 V2000
   -2.9086   -1.0389   -1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190    0.1856   -0.6245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9045    0.2786   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7542   -0.7947   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2089   -0.5216   -0.5851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5031   -0.3837   -1.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9393    0.3658    0.3454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4380   -0.1212    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5813    0.2427    1.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0550    1.7753   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0473    2.4860    0.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    0.5924    0.6748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6162    1.7422    1.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -0.3729    1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363   -1.1273    1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -0.0459    1.2325 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1803    0.3522    2.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -0.5457    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    0.3455   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    1.7090   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923    1.5519   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185    1.0701    0.6854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3515    2.1836    1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936    0.0026   -0.9968 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2771   -0.1555   -2.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    1.0726   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839    0.7598    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479   -0.5435    0.3514 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4515   -0.3380   -0.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684   -0.5484    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3896   -0.9304    1.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9556   -0.3578    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6596    0.6333    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594    1.9272    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3757    2.9019    1.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8476    2.0640    0.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -1.5885   -0.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8366   -1.7134   -1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548   -2.9698    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -1.2487   -0.2673 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9598   -2.3497   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -2.0100    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -1.9487   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -1.2874   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815   -0.9262   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    1.0364   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1942    1.3062   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751    0.2952   -1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216   -1.7294   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7202   -0.9832    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6837   -1.5830   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3111   -0.8696   -2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7643   -0.2773   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5471   -0.9669    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0173    0.7266    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5486    1.0933    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1563    2.3806   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3525    1.6996   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2861    3.2887   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783    2.3831    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7011   -1.0331    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829    0.2091    2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698   -2.0098    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191   -1.4902    2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318    0.1446    3.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -0.4004    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365    1.3320    2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    2.1282   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    2.4253    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    0.8132   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    2.5436   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587    1.7250    2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    2.8091    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    2.8739    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    0.1563   -2.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676   -1.1328   -2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400    0.5807   -2.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164    1.3437   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459    1.9928   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    0.7519    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945    1.5915    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395   -0.9124    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0620   -0.1233   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4660   -1.3491    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7248    0.7427    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5505    0.2564    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3292    2.9065    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9117   -2.0473   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966   -2.5562   -2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   -0.7886   -2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -3.0735    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332   -3.0810    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922   -3.7284   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7902   -0.9831    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -2.4966   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -3.3280   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202   -2.5724   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028   -2.3952    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  1
  7 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  1
 12 14  1  0
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 15 16  1  0
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 19 24  1  0
 24 25  1  6
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 28 29  1  0
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 33 34  1  0
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 28 37  1  0
 37 38  1  6
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 22 12  1  0
 40 24  1  0
 22 16  1  0
 42 18  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  6
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  1
  6 52  1  0
  8 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
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 10 58  1  0
 11 59  1  0
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 38 89  1  0
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 41 95  1  0
 41 96  1  0
 42 97  1  0
 42 98  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-{[14-hydroxy-2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl]oxy}-4-oxobutanoate	Generator

Chemical Formula

C₃₄H₅₆O₈

Average Mass

592.8140 Da

Monoisotopic Mass

592.39752 Da

IUPAC Name

4-{[(2S,5S,7R,11S,14S,15R)-14-hydroxy-2,6,6,11,15-pentamethyl-14-[(2S,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-4-oxobutanoic acid

Traditional Name

4-{[(2S,5S,7R,11S,14S,15R)-14-hydroxy-2,6,6,11,15-pentamethyl-14-[(2S,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(O)C(C)(O)CO)C1(O)CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(=O)CCC(O)=O)C(C)(C)C1CC3

InChI Identifier

InChI=1S/C34H56O8/c1-21(8-11-25(36)32(6,40)20-35)34(41)19-18-31(5)23-9-10-24-29(2,3)26(42-28(39)13-12-27(37)38)15-16-30(24,4)22(23)14-17-33(31,34)7/h21,24-26,35-36,40-41H,8-20H2,1-7H3,(H,37,38)

InChI Key

GLRAJYAKZQKFPH-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
Arthrinium arundinis	NPAtlas	11770831

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.34	ALOGPS
logP	3.7	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	0.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	159.93 m³·mol⁻¹	ChemAxon
Polarizability	67.59 Å³	ChemAxon
Number of Rings	4	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

NPA004972

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2278394

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3008973

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cabello MA, Platas G, Collado J, Diez MT, Martin I, Vicente F, Meinz M, Onishi JC, Douglas C, Thompson J, Kurtz MB, Schwartz RE, Bills GF, Giacobbe RA, Abruzzo GK, Flattery AM, Kong L, Pelaez F: Arundifungin, a novel antifungal compound produced by fungi: biological activity and taxonomy of the producing organisms. Int Microbiol. 2001 Jun;4(2):93-102. doi: 10.1007/s101230100020. [PubMed:11770831 ]

Showing NP-Card for Arundifungin (NP0003960)

MOL for NP0003960 (Arundifungin)

3D MOL for NP0003960 (Arundifungin)

3D SDF for NP0003960 (Arundifungin)

3D-SDF for NP0003960 (Arundifungin)

PDB for NP0003960 (Arundifungin)

3D PDB for NP0003960 (Arundifungin)

SMILES for NP0003960 (Arundifungin)

INCHI for NP0003960 (Arundifungin)

Structure for NP0003960 (Arundifungin)

3D Structure for NP0003960 (Arundifungin)