NP-MRD: Showing NP-Card for Chaxamycin D (NP0010018)

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Record Information

Version

2.0

Created at

2021-01-05 19:40:40 UTC

Updated at

2024-09-12 20:12:55 UTC

NP-MRD ID

NP0010018

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chaxamycin D

Provided By

NPAtlas

Description

Chaxamycin D is found in Streptomyces. Chaxamycin D was first documented in 2011 (PMID: 21553813). Based on a literature review a small amount of articles have been published on Chaxamycin D (PMID: 30451442).

Structure

MOL SDF PDB SMILES InChI

NP0010018
  Mrv2104 05272322453D          

 94 97  0  0  0  0            999 V2000
   -4.3905    2.6698    2.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702    2.0088    1.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962    1.1967    2.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578    2.4217    0.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    1.8999   -0.3155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7267    3.0806   -1.2355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6375    3.3601   -2.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356    2.8966   -1.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0539    3.5986   -2.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    3.3762   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    4.1100   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    4.5224    0.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    4.0183    0.3404 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8250    5.1937    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581    3.5251   -0.9301 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    2.1767   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987    1.3885   -2.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    1.9517   -3.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    0.0814   -1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769   -0.6750   -2.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190   -0.4246   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829    0.3731    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    1.7016    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783    2.8341    1.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1758    2.9415    2.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452   -0.2024    1.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    0.4725    2.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -1.6190    2.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605   -2.0773    3.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170   -2.3792    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795   -3.6859    1.0365 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289   -4.6724    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -4.7244   -0.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -5.8298    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119   -5.7986    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -4.6326    0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164   -4.7198    1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207   -3.5209    1.3841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9554   -3.8969    2.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386   -3.0305    0.0909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1358   -4.1610   -0.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719   -2.0897   -0.8154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2961   -2.1015   -2.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -0.6773   -0.1335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4228   -0.6962    0.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938    0.5966   -1.0446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1263    0.7568   -1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -1.7657   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -2.2856   -1.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466    2.3799    3.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3485    2.3476    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    3.7554    2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    1.6591    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    3.9974   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264    4.2700   -2.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676    3.5410   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    2.5381   -3.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328    1.8382   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558    4.5470   -2.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    3.0863    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1847    4.4391   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8836    4.9144    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    6.0171    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    5.5775    1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719    2.8088   -3.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867    1.2090   -4.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633    2.2747   -3.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979   -1.5050   -2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007    2.7533    1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768    2.0708    2.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234   -1.5583    3.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -3.1493    3.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -1.8650    4.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033   -3.9602    1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -6.7826    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -6.7611    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887   -3.6431    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -5.6984    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310   -2.7020    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262   -4.6924    2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704   -3.0296    2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639   -4.2408    3.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386   -2.4697    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -4.6309   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -2.5217   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3592   -1.8523   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765   -3.0961   -2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -1.4213   -2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557   -0.5810    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867   -0.1603    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893    0.4234   -1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603    1.7416   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8291    0.0423   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293    0.6023   -2.6889 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 26  1  0  0  0  0
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 24 13  1  0  0  0  0
 23 16  1  0  0  0  0
 48 21  1  0  0  0  0
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 29 71  1  0  0  0  0
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M  END

NP0010018
  Mrv2104 05272322453D          

 94 97  0  0  0  0            999 V2000
   -4.3905    2.6698    2.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702    2.0088    1.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962    1.1967    2.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578    2.4217    0.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    1.8999   -0.3155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7267    3.0806   -1.2355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6375    3.3601   -2.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356    2.8966   -1.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0539    3.5986   -2.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    3.3762   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    4.1100   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    4.5224    0.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    4.0183    0.3404 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8250    5.1937    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581    3.5251   -0.9301 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    2.1767   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987    1.3885   -2.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    1.9517   -3.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    0.0814   -1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769   -0.6750   -2.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190   -0.4246   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829    0.3731    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    1.7016    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783    2.8341    1.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1758    2.9415    2.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452   -0.2024    1.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    0.4725    2.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -1.6190    2.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605   -2.0773    3.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1795   -3.6859    1.0365 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289   -4.6724    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -4.7244   -0.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7174   -4.6326    0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164   -4.7198    1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207   -3.5209    1.3841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9554   -3.8969    2.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386   -3.0305    0.0909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1358   -4.1610   -0.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6938    0.5966   -1.0446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1263    0.7568   -1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -1.7657   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -2.2856   -1.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466    2.3799    3.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3485    2.3476    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    3.7554    2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7876    3.9974   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6676    3.5410   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    2.5381   -3.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328    1.8382   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558    4.5470   -2.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    3.0863    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1847    4.4391   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8836    4.9144    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    6.0171    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    5.5775    1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719    2.8088   -3.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867    1.2090   -4.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633    2.2747   -3.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979   -1.5050   -2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007    2.7533    1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768    2.0708    2.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234   -1.5583    3.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -3.1493    3.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -1.8650    4.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033   -3.9602    1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -6.7826    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -6.7611    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887   -3.6431    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -5.6984    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310   -2.7020    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262   -4.6924    2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704   -3.0296    2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639   -4.2408    3.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386   -2.4697    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -4.6309   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -2.5217   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3592   -1.8523   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765   -3.0961   -2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -1.4213   -2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557   -0.5810    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867   -0.1603    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893    0.4234   -1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603    1.7416   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8291    0.0423   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293    0.6023   -2.6889 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 30 48  1  0  0  0  0
 48 49  2  0  0  0  0
 46  5  1  0  0  0  0
 24 13  1  0  0  0  0
 23 16  1  0  0  0  0
 48 21  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  5 53  1  1  0  0  0
  6 54  1  1  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
  7 57  1  0  0  0  0
  8 58  1  6  0  0  0
  9 59  1  0  0  0  0
 10 60  1  0  0  0  0
 11 61  1  0  0  0  0
 14 62  1  0  0  0  0
 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 20 68  1  0  0  0  0
 24 69  1  1  0  0  0
 25 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 31 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 76  1  0  0  0  0
 36 77  1  0  0  0  0
 37 78  1  0  0  0  0
 38 79  1  1  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 40 83  1  1  0  0  0
 41 84  1  0  0  0  0
 42 85  1  6  0  0  0
 43 86  1  0  0  0  0
 43 87  1  0  0  0  0
 43 88  1  0  0  0  0
 44 89  1  1  0  0  0
 45 90  1  0  0  0  0
 46 91  1  6  0  0  0
 47 92  1  0  0  0  0
 47 93  1  0  0  0  0
 47 94  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010018

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C2C(O[C@](O\C([H])=C([H])\[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C(/[H])\C(\[H])=C([H])/C(=O)N3[H])C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])O[H])=C1C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1/C36H45NO12/c1-15-11-9-10-12-23(40)37-27-17(3)30(43)24-25(32(27)45)31(44)20(6)34-26(24)35(46)36(8,49-34)47-14-13-22(39)16(2)33(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-16,18-19,22,28-29,33,35,39,41-42,44,46H,1-8H3,(H,37,40)/b11-9+,12-10-,14-13+/t15-,16+,18+,19+,22-,28-,29+,33+,35-,36+/s2

> <INCHI_KEY>
QWIHJIQXNOWSHR-NVAFCOEYNA-N

> <FORMULA>
C36H45NO12

> <MOLECULAR_WEIGHT>
683.751

> <EXACT_MASS>
683.294175893

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
70.51163364148769

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,7R,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,11,15,17-pentahydroxy-3,7,12,14,16,18,26-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate

> <JCHEM_LOGP>
2.302778305333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.08605425409205

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.443920722884952

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9855714928061596

> <JCHEM_POLAR_SURFACE_AREA>
209.14999999999998

> <JCHEM_REFRACTIVITY>
181.48909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6S,7R,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,11,15,17-pentahydroxy-3,7,12,14,16,18,26-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: NP0010018                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -4.391   2.670   2.571  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.270   2.009   1.830  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.496   1.197   2.322  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.258   2.422   0.534  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.203   1.900  -0.316  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.727   3.081  -1.236  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.638   3.360  -2.438  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.236   2.897  -1.646  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.054   3.599  -2.852  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.701   3.376  -0.559  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.807   4.110  -0.735  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.584   4.522   0.310  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.951   4.018   0.340  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.825   5.194   0.772  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.458   3.525  -0.930  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.162   2.177  -0.892  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.099   1.389  -2.031  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.393   1.952  -3.390  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.632   0.081  -1.857  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.477  -0.675  -2.993  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.319  -0.425  -0.572  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.483   0.373   0.563  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.865   1.702   0.390  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.078   2.834   1.348  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.176   2.942   2.436  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.245  -0.202   1.896  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.445   0.473   2.902  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.806  -1.619   2.022  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.660  -2.077   3.450  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.617  -2.379   0.929  0.00  0.00           C+0
HETATM   31  N   UNK     0       2.180  -3.686   1.036  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.329  -4.672   0.089  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.212  -4.724  -0.757  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.416  -5.830   0.276  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.112  -5.799   0.599  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.717  -4.633   0.824  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.016  -4.720   1.147  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.921  -3.521   1.384  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.955  -3.897   2.455  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.639  -3.030   0.091  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.136  -4.161  -0.640  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.772  -2.090  -0.815  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.296  -2.102  -2.257  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.650  -0.677  -0.134  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.423  -0.696   0.614  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.694   0.597  -1.045  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.126   0.757  -1.604  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.730  -1.766  -0.437  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.257  -2.286  -1.445  0.00  0.00           O+0
HETATM   50  H   UNK     0      -4.347   2.380   3.624  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.348   2.348   2.156  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.287   3.755   2.506  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.341   1.659   0.314  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.788   3.997  -0.629  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.326   4.270  -2.965  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.668   3.541  -2.117  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.619   2.538  -3.159  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.033   1.838  -1.840  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.056   4.547  -2.664  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.462   3.086   0.462  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.185   4.439  -1.695  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.884   4.914   0.806  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.730   6.017   0.054  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.520   5.577   1.751  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.072   2.809  -3.328  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.887   1.209  -4.026  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.463   2.275  -3.870  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.998  -1.505  -2.761  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.101   2.753   1.738  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.177   2.071   2.885  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.823  -1.558   3.928  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.484  -3.149   3.551  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.573  -1.865   4.018  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.703  -3.960   1.886  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.887  -6.783   0.048  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.397  -6.761   0.664  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.289  -3.643   0.686  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.486  -5.698   1.244  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.331  -2.702   1.811  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.626  -4.692   2.114  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.570  -3.030   2.717  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.464  -4.241   3.373  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.539  -2.470   0.379  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.363  -4.631  -1.001  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.765  -2.522  -0.880  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.359  -1.852  -2.312  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.176  -3.096  -2.703  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.731  -1.421  -2.900  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.456  -0.581   0.605  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.587  -0.160   1.423  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.989   0.423  -1.867  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.560   1.742  -1.419  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.829   0.042  -1.160  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.129   0.602  -2.689  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   46   53                                             
CONECT    6    5    7    8   54                                             
CONECT    7    6   55   56   57                                             
CONECT    8    6    9   10   58                                             
CONECT    9    8   59                                                       
CONECT   10    8   11   60                                                  
CONECT   11   10   12   61                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   24                                             
CONECT   14   13   62   63   64                                             
CONECT   15   13   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   65   66   67                                             
CONECT   19   17   20   21                                                  
CONECT   20   19   68                                                       
CONECT   21   19   22   48                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24   16                                                  
CONECT   24   23   25   13   69                                             
CONECT   25   24   70                                                       
CONECT   26   22   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28   71   72   73                                             
CONECT   30   28   31   48                                                  
CONECT   31   30   32   74                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   75                                                  
CONECT   35   34   36   76                                                  
CONECT   36   35   37   77                                                  
CONECT   37   36   38   78                                                  
CONECT   38   37   39   40   79                                             
CONECT   39   38   80   81   82                                             
CONECT   40   38   41   42   83                                             
CONECT   41   40   84                                                       
CONECT   42   40   43   44   85                                             
CONECT   43   42   86   87   88                                             
CONECT   44   42   45   46   89                                             
CONECT   45   44   90                                                       
CONECT   46   44   47    5   91                                             
CONECT   47   46   92   93   94                                             
CONECT   48   30   49   21                                                  
CONECT   49   48                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   20                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   31                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
CONECT   83   40                                                            
CONECT   84   41                                                            
CONECT   85   42                                                            
CONECT   86   43                                                            
CONECT   87   43                                                            
CONECT   88   43                                                            
CONECT   89   44                                                            
CONECT   90   45                                                            
CONECT   91   46                                                            
CONECT   92   47                                                            
CONECT   93   47                                                            
CONECT   94   47                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  194    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₅NO₁₂

Average Mass

683.7510 Da

Monoisotopic Mass

683.29418 Da

IUPAC Name

(6S,7R,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,11,15,17-pentahydroxy-3,7,12,14,16,18,26-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(=O)C3=C(C(=O)C2=C2C(O[C@](O\C([H])=C([H])\[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C(/[H])\C(\[H])=C([H])/C(=O)N3[H])C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])O[H])=C1C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1/C36H45NO12/c1-15-11-9-10-12-23(40)37-27-17(3)30(43)24-25(32(27)45)31(44)20(6)34-26(24)35(46)36(8,49-34)47-14-13-22(39)16(2)33(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-16,18-19,22,28-29,33,35,39,41-42,44,46H,1-8H3,(H,37,40)/b11-9+,12-10-,14-13+/t15-,16+,18+,19+,22-,28-,29+,33+,35-,36+/s2

InChI Key

QWIHJIQXNOWSHR-NVAFCOEYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	21553813

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.3	ChemAxon
pKa (Strongest Acidic)	8.44	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.15 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	181.49 m³·mol⁻¹	ChemAxon
Polarizability	70.51 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	No	ChemAxon

External Links

NPAtlas ID

NPA007450

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rateb ME, Houssen WE, Arnold M, Abdelrahman MH, Deng H, Harrison WT, Okoro CK, Asenjo JA, Andrews BA, Ferguson G, Bull AT, Goodfellow M, Ebel R, Jaspars M: Chaxamycins A-D, bioactive ansamycins from a hyper-arid desert Streptomyces sp. J Nat Prod. 2011 Jun 24;74(6):1491-9. doi: 10.1021/np200320u. Epub 2011 May 9. [PubMed:21553813 ]
Jakubiec-Krzesniak K, Rajnisz-Mateusiak A, Guspiel A, Ziemska J, Solecka J: Secondary Metabolites of Actinomycetes and their Antibacterial, Antifungal and Antiviral Properties. Pol J Microbiol. 2018;67(3):259-272. doi: 10.21307/pjm-2018-048. [PubMed:30451442 ]

Showing NP-Card for Chaxamycin D (NP0010018)

MOL for NP0010018 (Chaxamycin D)

3D MOL for NP0010018 (Chaxamycin D)

3D SDF for NP0010018 (Chaxamycin D)

3D-SDF for NP0010018 (Chaxamycin D)

PDB for NP0010018 (Chaxamycin D)

3D PDB for NP0010018 (Chaxamycin D)

SMILES for NP0010018 (Chaxamycin D)

INCHI for NP0010018 (Chaxamycin D)

Structure for NP0010018 (Chaxamycin D)

3D Structure for NP0010018 (Chaxamycin D)