NP-MRD: Showing NP-Card for Epothilone N (NP0009341)

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Record Information

Version

1.0

Created at

2020-12-09 06:45:04 UTC

Updated at

2021-07-15 17:02:59 UTC

NP-MRD ID

NP0009341

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epothilone N

Provided By

NPAtlas

Description

Epothilone N is found in Sorangium cellulosum. It was first documented in 2010 (PMID: 20606695). Based on a literature review very few articles have been published on (4S,7R,8S,9S,13S,14S,16R,17E)-13-chloro-4,8,14,16-tetrahydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1-oxacyclooctadecane-2,6-dione (PMID: 33795638) (PMID: 32065746) (PMID: 31309998) (PMID: 30841526).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120323D          

 76 77  0  0  0  0            999 V2000
    8.6400   -2.6664    1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3026   -2.4217    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6346   -1.2943    0.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -1.2668   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    0.0304   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068    0.2379   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887   -0.8506    0.3237 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5540   -0.4152    1.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -1.0008    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -1.0938    2.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778   -1.5533   -0.1518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9255   -2.8933    0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4222   -3.8043   -0.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -2.8052    0.0731 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7302    3.5522    0.3298 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6576    4.2359    1.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    2.0320    0.4797 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9922    1.6204   -0.4421 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0600    2.5244   -0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231   -2.4587   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -3.5365   -0.4182 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2968   -1.8164    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3630    0.8670   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2308   -0.8143    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197    0.6534   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7392    1.5186    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5030    1.5383    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718    3.2686   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502    3.8997   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    2.4724    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356    1.6245   -0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690    3.3439   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7418    5.1599    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0967   -2.6883   -1.4224 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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 12 14  1  0  0  0  0
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 14 16  1  0  0  0  0
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 23 25  1  0  0  0  0
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 30 31  1  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
  4 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36  2  1  0  0  0  0
 33  6  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  5 40  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
 11 43  1  0  0  0  0
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 13 46  1  0  0  0  0
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 34 75  1  0  0  0  0
 35 76  1  0  0  0  0
M  END

     RDKit          3D

 76 77  0  0  0  0  0  0  0  0999 V2000
    8.6400   -2.6664    1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3026   -2.4217    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6346   -1.2943    0.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5068    0.2379   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3302   -1.0008    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7408   -1.7133   -1.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256   -0.4903   -0.1429 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.0231   -2.4587   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2968   -1.8164    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679   -3.5635    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3630    0.8670   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259   -1.4005    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -1.6028   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8055    3.7345   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418    5.1599    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468    1.8127    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0967   -2.6883   -1.4224 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  6
 14 16  1  0
 14 17  1  0
 17 18  2  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
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
  4 35  2  0
 35 36  1  0
 36  2  1  0
 33  6  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  1
 13 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 19 53  1  1
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  6
 22 58  1  0
 23 59  1  6
 24 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  1
 30 70  1  6
 31 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  6
 34 75  1  0
 35 76  1  0
M  END


  Mrv1652307012120323D          

 76 77  0  0  0  0            999 V2000
    8.6400   -2.6664    1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3026   -2.4217    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6346   -1.2943    0.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -1.2668   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    0.0304   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068    0.2379   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887   -0.8506    0.3237 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5540   -0.4152    1.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -1.0008    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -1.0938    2.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778   -1.5533   -0.1518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9255   -2.8933    0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4222   -3.8043   -0.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -2.8052    0.0731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9502   -4.0964   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323   -2.8084    1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -1.6699   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408   -1.7133   -1.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256   -0.4903   -0.1429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0051   -0.9408    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992    0.6295   -1.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6179    0.2059   -2.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716    1.9528   -0.5822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4846    1.9378    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    3.0212   -0.7219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6887    2.5793   -0.1295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6523    3.6281   -0.4671 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2854    3.9195    0.6929 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3069    5.6577    1.0830 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    3.5522    0.3298 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6576    4.2359    1.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    2.0320    0.4797 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9922    1.6204   -0.4421 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0600    2.5244   -0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231   -2.4587   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -3.5365   -0.4182 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2968   -1.8164    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679   -3.5635    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5112   -2.7189    2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    0.8670   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259   -1.4005    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -1.6028   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -1.6350   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893   -0.8653   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725   -3.2238    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -3.5303   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388   -4.8691   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619   -4.5643    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -3.9171   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176   -3.3707    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -3.3304    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -1.8145    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -0.1753    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7954   -0.4308   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1727   -2.0403    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2308   -0.8143    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197    0.6534   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588    0.8274   -2.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9610    2.3262   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    1.5186    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5710    3.0265    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030    1.5383    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718    3.2686   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502    3.8997   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    2.4724    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356    1.6245   -0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690    3.3439   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    4.6029   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679    3.3939    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055    3.7345   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418    5.1599    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468    1.8127    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    1.6444    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    1.7665   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910    2.9054   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967   -2.6883   -1.4224 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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  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
  4 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36  2  1  0  0  0  0
 33  6  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  5 40  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  1  0  0  0
 13 46  1  0  0  0  0
 15 47  1  0  0  0  0
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 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 19 53  1  1  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  6  0  0  0
 22 58  1  0  0  0  0
 23 59  1  6  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  1  0  0  0
 30 70  1  6  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  6  0  0  0
 34 75  1  0  0  0  0
 35 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009341

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])\C(=C(/[H])C2=C([H])SC(=N2)C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[C@]([H])(O[H])C(C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(Cl)[C@@]([H])(O[H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H40ClNO7S/c1-14-7-6-8-19(27)21(30)10-20(29)17(9-18-13-36-16(3)28-18)12-35-23(32)11-22(31)26(4,5)25(34)15(2)24(14)33/h9,13-15,19-22,24,29-31,33H,6-8,10-12H2,1-5H3/b17-9+/t14-,15+,19-,20+,21-,22-,24-/m0/s1

> <INCHI_KEY>
JTOSCZWCJBMIDL-LNHNXMDESA-N

> <FORMULA>
C26H40ClNO7S

> <MOLECULAR_WEIGHT>
546.12

> <EXACT_MASS>
545.2214015

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
58.436297702979836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,7R,8S,9S,13S,14S,16R,17E)-13-chloro-4,8,14,16-tetrahydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1-oxacyclooctadecane-2,6-dione

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.7542742169999985

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.152000605439678

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.67244102972828

> <JCHEM_PKA_STRONGEST_BASIC>
2.719127897831007

> <JCHEM_POLAR_SURFACE_AREA>
137.18

> <JCHEM_REFRACTIVITY>
138.45759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7R,8S,9S,13S,14S,16R,17E)-13-chloro-4,8,14,16-tetrahydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1-oxacyclooctadecane-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 77  0  0  0  0  0  0  0  0999 V2000
    8.6400   -2.6664    1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3026   -2.4217    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6346   -1.2943    0.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -1.2668   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    0.0304   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068    0.2379   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887   -0.8506    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540   -0.4152    1.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -1.0008    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -1.0938    2.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778   -1.5533   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -2.8933    0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4222   -3.8043   -0.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -2.8052    0.0731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9502   -4.0964   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323   -2.8084    1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -1.6699   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408   -1.7133   -1.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256   -0.4903   -0.1429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0051   -0.9408    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992    0.6295   -1.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6179    0.2059   -2.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716    1.9528   -0.5822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4846    1.9378    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    3.0212   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    2.5793   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    3.6281   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854    3.9195    0.6929 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3069    5.6577    1.0830 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    3.5522    0.3298 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6576    4.2359    1.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    2.0320    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922    1.6204   -0.4421 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0600    2.5244   -0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231   -2.4587   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -3.5365   -0.4182 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2968   -1.8164    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679   -3.5635    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5112   -2.7189    2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    0.8670   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259   -1.4005    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -1.6028   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -1.6350   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893   -0.8653   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725   -3.2238    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -3.5303   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388   -4.8691   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619   -4.5643    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -3.9171   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176   -3.3707    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -3.3304    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -1.8145    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -0.1753    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7954   -0.4308   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1727   -2.0403    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2308   -0.8143    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197    0.6534   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588    0.8274   -2.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9610    2.3262   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    1.5186    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5710    3.0265    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030    1.5383    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718    3.2686   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502    3.8997   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    2.4724    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356    1.6245   -0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690    3.3439   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    4.6029   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679    3.3939    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055    3.7345   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418    5.1599    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468    1.8127    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    1.6444    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    1.7665   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910    2.9054   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967   -2.6883   -1.4224 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  6
 14 16  1  0
 14 17  1  0
 17 18  2  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
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
  4 35  2  0
 35 36  1  0
 36  2  1  0
 33  6  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  1
 13 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 19 53  1  1
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  6
 22 58  1  0
 23 59  1  6
 24 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  1
 30 70  1  6
 31 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  6
 34 75  1  0
 35 76  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       8.640  -2.666   1.028  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.303  -2.422   0.369  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.635  -1.294   0.256  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.479  -1.267  -0.358  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.763   0.030  -0.512  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.507   0.238  -0.211  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.689  -0.851   0.324  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.554  -0.415   1.053  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.330  -1.001   1.080  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.326  -1.094   2.143  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.278  -1.553  -0.152  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.926  -2.893   0.118  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.422  -3.804  -0.783  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.441  -2.805   0.073  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.950  -4.096  -0.574  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.932  -2.808   1.483  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.927  -1.670  -0.735  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.741  -1.713  -1.939  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.626  -0.490  -0.143  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.005  -0.941   0.229  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.699   0.630  -1.135  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.618   0.206  -2.126  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.072   1.953  -0.582  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.485   1.938   0.871  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.006   3.021  -0.722  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.689   2.579  -0.130  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.652   3.628  -0.467  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.285   3.920   0.693  0.00  0.00           C+0
HETATM   29 Cl   UNK     0       0.307   5.658   1.083  0.00  0.00          Cl+0
HETATM   30  C   UNK     0       1.730   3.552   0.330  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.658   4.236   1.081  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.899   2.032   0.480  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.992   1.620  -0.442  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.060   2.524  -0.228  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.023  -2.459  -0.862  0.00  0.00           C+0
HETATM   36  S   UNK     0       6.288  -3.537  -0.418  0.00  0.00           S+0
HETATM   37  H   UNK     0       9.297  -1.816   0.718  0.00  0.00           H+0
HETATM   38  H   UNK     0       9.068  -3.563   0.566  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.511  -2.719   2.110  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.363   0.867  -0.917  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.326  -1.401   1.080  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.397  -1.603  -0.433  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.473  -1.635  -0.974  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.089  -0.865  -0.505  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.573  -3.224   1.129  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.726  -3.530  -1.682  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.139  -4.869  -0.642  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.762  -4.564   0.014  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.351  -3.917  -1.585  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.218  -3.371   2.148  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.909  -3.330   1.615  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.032  -1.815   1.930  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.011  -0.175   0.717  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.795  -0.431  -0.372  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.173  -2.040   0.033  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.231  -0.814   1.307  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.720   0.653  -1.678  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.459   0.827  -2.893  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.961   2.326  -1.148  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.739   1.519   1.547  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.571   3.026   1.165  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.503   1.538   0.964  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.872   3.269  -1.781  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.350   3.900  -0.151  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.737   2.472   0.951  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.336   1.625  -0.572  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.069   3.344  -1.375  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.153   4.603  -0.727  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.068   3.394   1.584  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.806   3.735  -0.765  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.742   5.160   0.735  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.147   1.813   1.533  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.899   1.644   0.175  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.684   1.767  -1.493  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.391   2.905  -1.083  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.097  -2.688  -1.422  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   35                                                  
CONECT    5    4    6   40                                                  
CONECT    6    5    7   33                                                  
CONECT    7    6    8   41   42                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   43   44                                             
CONECT   12   11   13   14   45                                             
CONECT   13   12   46                                                       
CONECT   14   12   15   16   17                                             
CONECT   15   14   47   48   49                                             
CONECT   16   14   50   51   52                                             
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   53                                             
CONECT   20   19   54   55   56                                             
CONECT   21   19   22   23   57                                             
CONECT   22   21   58                                                       
CONECT   23   21   24   25   59                                             
CONECT   24   23   60   61   62                                             
CONECT   25   23   26   63   64                                             
CONECT   26   25   27   65   66                                             
CONECT   27   26   28   67   68                                             
CONECT   28   27   29   30   69                                             
CONECT   29   28                                                            
CONECT   30   28   31   32   70                                             
CONECT   31   30   71                                                       
CONECT   32   30   33   72   73                                             
CONECT   33   32   34    6   74                                             
CONECT   34   33   75                                                       
CONECT   35    4   36   76                                                  
CONECT   36   35    2                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  154    0
END

RDKit          3D

76 77  0  0  0  0  0  0  0  0999 V2000
    8.6400   -2.6664    1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3026   -2.4217    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6346   -1.2943    0.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -1.2668   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    0.0304   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068    0.2379   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887   -0.8506    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540   -0.4152    1.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -1.0008    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -1.0938    2.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778   -1.5533   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -2.8933    0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4222   -3.8043   -0.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -2.8052    0.0731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9502   -4.0964   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323   -2.8084    1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -1.6699   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408   -1.7133   -1.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256   -0.4903   -0.1429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0051   -0.9408    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992    0.6295   -1.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6179    0.2059   -2.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716    1.9528   -0.5822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4846    1.9378    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    3.0212   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    2.5793   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    3.6281   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854    3.9195    0.6929 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3069    5.6577    1.0830 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    3.5522    0.3298 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6576    4.2359    1.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    2.0320    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922    1.6204   -0.4421 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0600    2.5244   -0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231   -2.4587   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -3.5365   -0.4182 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2968   -1.8164    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679   -3.5635    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5112   -2.7189    2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    0.8670   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259   -1.4005    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -1.6028   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -1.6350   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893   -0.8653   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725   -3.2238    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -3.5303   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388   -4.8691   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619   -4.5643    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -3.9171   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176   -3.3707    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -3.3304    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -1.8145    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -0.1753    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7954   -0.4308   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1727   -2.0403    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2308   -0.8143    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197    0.6534   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588    0.8274   -2.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9610    2.3262   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    1.5186    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5710    3.0265    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030    1.5383    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718    3.2686   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502    3.8997   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    2.4724    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356    1.6245   -0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690    3.3439   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    4.6029   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679    3.3939    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055    3.7345   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418    5.1599    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468    1.8127    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    1.6444    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    1.7665   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910    2.9054   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967   -2.6883   -1.4224 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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  4 35  2  0
 35 36  1  0
 36  2  1  0
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  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
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 11 44  1  0
 12 45  1  1
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 15 47  1  0
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 32 73  1  0
 33 74  1  6
 34 75  1  0
 35 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₄₀ClNO₇S

Average Mass

546.1200 Da

Monoisotopic Mass

545.22140 Da

IUPAC Name

(4S,7R,8S,9S,13S,14S,16R,17E)-13-chloro-4,8,14,16-tetrahydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1-oxacyclooctadecane-2,6-dione

Traditional Name

(4S,7R,8S,9S,13S,14S,16R,17E)-13-chloro-4,8,14,16-tetrahydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1-oxacyclooctadecane-2,6-dione

CAS Registry Number

Not Available

SMILES

C[C@H]1CCC[C@H](Cl)[C@@H](O)C[C@@H](O)\C(COC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)=C\C1=CSC(C)=N1

InChI Identifier

InChI=1S/C26H40ClNO7S/c1-14-7-6-8-19(27)21(30)10-20(29)17(9-18-13-36-16(3)28-18)12-35-23(32)11-22(31)26(4,5)25(34)15(2)24(14)33/h9,13-15,19-22,24,29-31,33H,6-8,10-12H2,1-5H3/b17-9+/t14-,15+,19-,20+,21-,22-,24-/m0/s1

InChI Key

JTOSCZWCJBMIDL-LNHNXMDESA-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
Sorangium cellulosum	NPAtlas	20606695

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	2.46	ALOGPS
logP	2.75	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	2.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	137.18 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	138.46 m³·mol⁻¹	ChemAxon
Polarizability	58.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008090

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437214

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49780983

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lu C, Liu X, Li Y, Shen Y: Two 18-membered epothilones from Sorangium cellulosum So0157-2. J Antibiot (Tokyo). 2010 Sep;63(9):571-4. doi: 10.1038/ja.2010.81. Epub 2010 Jul 7. [PubMed:20606695 ]
Li F, Huang T, Tang Y, Li Q, Wang J, Cheng X, Zhang W, Zhang B, Zhou C, Tu S: Utidelone inhibits growth of colorectal cancer cells through ROS/JNK signaling pathway. Cell Death Dis. 2021 Apr 1;12(4):338. doi: 10.1038/s41419-021-03619-6. [PubMed:33795638 ]
Nicolaou KC, Shelke YG, Dherange BD, Kempema A, Lin B, Gu C, Sandoval J, Hammond M, Aujay M, Gavrilyuk J: Design, Synthesis, and Biological Investigation of Epothilone B Analogues Featuring Lactone, Lactam, and Carbocyclic Macrocycles, Epoxide, Aziridine, and 1,1-Difluorocyclopropane and Other Fluorine Residues. J Org Chem. 2020 Mar 6;85(5):2865-2917. doi: 10.1021/acs.joc.0c00123. Epub 2020 Feb 17. [PubMed:32065746 ]
Martinez JW, Sanchez-Naranjo JC, Londono-De Los Rios PA, Isaza-Mejia CA, Sosa-Urrea JD, Martinez-Munoz MA, Lopez-Osorio JJ, Marin-Medina DS, Machado-Duque ME, Machado-Alba JE: Prevalence of peripheral neuropathy associated with chemotherapy in four oncology centers of Colombia. Rev Neurol. 2019 Aug 1;69(3):94-98. doi: 10.33588/rn.6903.2019035. [PubMed:31309998 ]
Gaugaz FZ, Chicca A, Redondo-Horcajo M, Barasoain I, Diaz JF, Altmann KH: Synthesis, Microtubule-Binding Affinity, and Antiproliferative Activity of New Epothilone Analogs and of an EGFR-Targeted Epothilone-Peptide Conjugate. Int J Mol Sci. 2019 Mar 5;20(5). pii: ijms20051113. doi: 10.3390/ijms20051113. [PubMed:30841526 ]

Showing NP-Card for Epothilone N (NP0009341)

MOL for NP0009341 (Epothilone N)

3D MOL for NP0009341 (Epothilone N)

3D SDF for NP0009341 (Epothilone N)

3D-SDF for NP0009341 (Epothilone N)

PDB for NP0009341 (Epothilone N)

3D PDB for NP0009341 (Epothilone N)

SMILES for NP0009341 (Epothilone N)

INCHI for NP0009341 (Epothilone N)

Structure for NP0009341 (Epothilone N)

3D Structure for NP0009341 (Epothilone N)