NP-MRD: Showing NP-Card for Chaxamycin B (NP0010016)

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Record Information

Version

2.0

Created at

2021-01-05 19:40:36 UTC

Updated at

2024-09-12 20:23:40 UTC

NP-MRD ID

NP0010016

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chaxamycin B

Provided By

NPAtlas

Description

Chaxamycin B is found in Streptomyces. Based on a literature review very few articles have been published on Chaxamycin B.

Structure

MOL SDF PDB SMILES InChI

NP0010016
  Mrv2104 05272322553D          

 90 92  0  0  0  0            999 V2000
    1.1275    2.0206    3.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    1.6310    1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697    2.3392    0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    3.5180    0.7022 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309    4.6106   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114    4.7654   -0.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629    5.7327    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381    5.6447   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    4.4866   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425    4.3695   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    3.1695   -1.5487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6099    3.7174   -2.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845    2.3069   -0.4783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7516    2.4398    0.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170    0.7833   -0.7607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8296    0.4067   -2.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6883   -0.2355   -0.0214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4712   -1.4510    0.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151   -0.6012   -0.6668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3346    0.5712   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -1.8793   -0.0067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5389   -1.6463    1.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895   -2.4328   -0.6168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4476   -2.4658   -2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646   -3.8649   -0.0418 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7438   -4.5875   -0.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -3.8715    1.3469 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7878   -5.3101    1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326   -3.2134    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928   -2.9034    2.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986   -3.1921    3.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777   -2.2087    1.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -2.5552    2.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762   -1.1862    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019   -1.4654   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861   -2.5133   -0.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210   -0.6959   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248   -1.0431   -2.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098    0.3650   -1.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    0.6945   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358   -0.0559    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    0.3888    1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610   -0.2095    3.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723    1.7941   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    2.1486   -1.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    2.1412    4.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291    1.2434    3.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647    2.9604    3.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    3.6805    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    6.6742    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    6.5357   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759    3.6980   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801    5.1539   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    2.5592   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093    4.3147   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781    4.3677   -3.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805    2.9243   -3.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803    2.7558   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4152    2.1921    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016    0.5945   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583    0.6424   -2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037    0.9234   -2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324   -0.6637   -2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337    0.0907    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234   -1.7728    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -0.8527   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    0.2571   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030    1.1106    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309    1.2759   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -2.6786   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772   -0.9369    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329   -1.7659   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507   -3.1273   -2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997   -2.8246   -2.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028   -1.4714   -2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084   -4.4219    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -5.5075   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   -3.3043    2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -5.8764    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497   -5.3267    2.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -5.8535    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355   -3.0063    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350   -2.5556    4.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570   -3.0185    4.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677   -4.2335    3.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   -2.7909    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446   -1.3325   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441   -1.8586   -3.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041   -0.1822   -3.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956    0.9503   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 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
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
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 40 44  1  0  0  0  0
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 41 34  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  4 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  6  0  0  0
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 23 72  1  6  0  0  0
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 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
 36 86  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 39 90  1  0  0  0  0
M  END

NP0010016
  Mrv2104 05272322553D          

 90 92  0  0  0  0            999 V2000
    1.1275    2.0206    3.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    1.6310    1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697    2.3392    0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    3.5180    0.7022 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309    4.6106   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114    4.7654   -0.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629    5.7327    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381    5.6447   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    4.4866   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425    4.3695   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    3.1695   -1.5487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6099    3.7174   -2.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845    2.3069   -0.4783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7516    2.4398    0.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170    0.7833   -0.7607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8296    0.4067   -2.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6883   -0.2355   -0.0214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4712   -1.4510    0.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151   -0.6012   -0.6668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3346    0.5712   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -1.8793   -0.0067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5389   -1.6463    1.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895   -2.4328   -0.6168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4476   -2.4658   -2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646   -3.8649   -0.0418 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7438   -4.5875   -0.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -3.8715    1.3469 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7878   -5.3101    1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326   -3.2134    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928   -2.9034    2.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986   -3.1921    3.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777   -2.2087    1.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -2.5552    2.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762   -1.1862    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019   -1.4654   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861   -2.5133   -0.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210   -0.6959   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248   -1.0431   -2.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098    0.3650   -1.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    0.6945   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358   -0.0559    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    0.3888    1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610   -0.2095    3.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723    1.7941   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    2.1486   -1.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    2.1412    4.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291    1.2434    3.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647    2.9604    3.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    3.6805    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    6.6742    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    6.5357   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759    3.6980   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801    5.1539   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    2.5592   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093    4.3147   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781    4.3677   -3.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805    2.9243   -3.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803    2.7558   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4152    2.1921    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016    0.5945   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583    0.6424   -2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037    0.9234   -2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324   -0.6637   -2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337    0.0907    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234   -1.7728    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -0.8527   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    0.2571   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030    1.1106    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309    1.2759   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -2.6786   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772   -0.9369    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329   -1.7659   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507   -3.1273   -2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997   -2.8246   -2.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028   -1.4714   -2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084   -4.4219    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -5.5075   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   -3.3043    2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -5.8764    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497   -5.3267    2.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -5.8535    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355   -3.0063    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350   -2.5556    4.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570   -3.0185    4.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677   -4.2335    3.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   -2.7909    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446   -1.3325   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441   -1.8586   -3.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041   -0.1822   -3.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956    0.9503   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 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
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 40 44  1  0  0  0  0
 44 45  2  0  0  0  0
 42  2  1  0  0  0  0
 44  3  1  0  0  0  0
 41 34  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  4 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  6  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 13 58  1  1  0  0  0
 14 59  1  0  0  0  0
 15 60  1  1  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 17 64  1  1  0  0  0
 18 65  1  0  0  0  0
 19 66  1  6  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 21 70  1  1  0  0  0
 22 71  1  0  0  0  0
 23 72  1  6  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 24 75  1  0  0  0  0
 25 76  1  1  0  0  0
 26 77  1  0  0  0  0
 27 78  1  1  0  0  0
 28 79  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 29 82  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
 36 86  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 39 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010016

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C35H45NO9/c1-15-11-9-10-12-24(37)36-27-19(5)34(44)25-23(35(27)45)14-18(4)31(41)26(25)30(40)17(3)13-16(2)29(39)21(7)33(43)22(8)32(42)20(6)28(15)38/h9-16,20-22,28-29,32-33,38-39,41-43H,1-8H3,(H,36,37)/b11-9+,12-10-,17-13+/t15-,16-,20+,21+,22+,28-,29-,32+,33+/s2

> <INCHI_KEY>
YIELQFCSZNNHLS-KUXSOYERNA-N

> <FORMULA>
C35H45NO9

> <MOLECULAR_WEIGHT>
623.743

> <EXACT_MASS>
623.309432033

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.41144893246988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
3.2299171600000025

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.778588812658827

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.496775732237177

> <JCHEM_PKA_STRONGEST_BASIC>
-2.985571235080691

> <JCHEM_POLAR_SURFACE_AREA>
181.45999999999998

> <JCHEM_REFRACTIVITY>
175.49640000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: NP0010016                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       1.127   2.021   3.242  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.747   1.631   1.924  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.670   2.339   0.783  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.949   3.518   0.702  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.331   4.611  -0.060  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.411   4.765  -0.610  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.363   5.733   0.009  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.938   5.645  -0.307  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.602   4.487  -0.869  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.942   4.370  -0.935  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.648   3.170  -1.549  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.610   3.717  -2.612  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.385   2.307  -0.478  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.752   2.440   0.805  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.617   0.783  -0.761  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.830   0.407  -2.235  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.688  -0.236  -0.021  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.471  -1.451   0.091  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.315  -0.601  -0.667  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.335   0.571  -0.603  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.709  -1.879  -0.007  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.539  -1.646   1.398  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.390  -2.433  -0.617  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.448  -2.466  -2.154  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.065  -3.865  -0.042  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.744  -4.588  -0.990  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.665  -3.872   1.347  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.788  -5.310   1.874  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.033  -3.213   1.243  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.893  -2.903   2.237  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.699  -3.192   3.695  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.178  -2.209   1.893  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.251  -2.555   2.378  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.176  -1.186   0.819  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.002  -1.465  -0.288  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.886  -2.513  -0.286  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.921  -0.696  -1.452  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.725  -1.043  -2.675  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.010   0.365  -1.490  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.241   0.695  -0.362  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.336  -0.056   0.809  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.577   0.389   1.998  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.661  -0.210   3.066  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.272   1.794  -0.473  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.884   2.149  -1.583  0.00  0.00           O+0
HETATM   46  H   UNK     0       1.906   2.141   4.011  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.429   1.243   3.575  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.565   2.960   3.207  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.189   3.680   1.355  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.797   6.674   0.332  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.549   6.536  -0.168  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.976   3.698  -1.281  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.580   5.154  -0.532  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.912   2.559  -2.079  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.409   4.315  -2.151  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.078   4.368  -3.318  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.080   2.924  -3.200  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.380   2.756  -0.351  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.415   2.192   1.476  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.602   0.595  -0.301  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.958   0.642  -2.853  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.704   0.923  -2.641  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.032  -0.664  -2.343  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.534   0.091   1.013  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.323  -1.773   0.997  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.502  -0.853  -1.715  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.299   0.257  -0.737  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.403   1.111   0.350  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.531   1.276  -1.408  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.450  -2.679  -0.093  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.877  -0.937   1.506  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.433  -1.766  -0.338  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.251  -3.127  -2.501  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.500  -2.825  -2.578  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.603  -1.471  -2.583  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.008  -4.422   0.039  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.817  -5.508  -0.684  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.061  -3.304   2.062  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.562  -5.876   1.342  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.050  -5.327   2.934  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.151  -5.854   1.758  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.336  -3.006   0.214  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.335  -2.556   4.321  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.657  -3.018   4.002  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.968  -4.234   3.909  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.062  -2.791   0.640  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.745  -1.333  -2.403  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.244  -1.859  -3.226  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.804  -0.182  -3.344  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.896   0.950  -2.403  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3   42                                                  
CONECT    3    2    4   44                                                  
CONECT    4    3    5   49                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   50                                                  
CONECT    8    7    9   51                                                  
CONECT    9    8   10   52                                                  
CONECT   10    9   11   53                                                  
CONECT   11   10   12   13   54                                             
CONECT   12   11   55   56   57                                             
CONECT   13   11   14   15   58                                             
CONECT   14   13   59                                                       
CONECT   15   13   16   17   60                                             
CONECT   16   15   61   62   63                                             
CONECT   17   15   18   19   64                                             
CONECT   18   17   65                                                       
CONECT   19   17   20   21   66                                             
CONECT   20   19   67   68   69                                             
CONECT   21   19   22   23   70                                             
CONECT   22   21   71                                                       
CONECT   23   21   24   25   72                                             
CONECT   24   23   73   74   75                                             
CONECT   25   23   26   27   76                                             
CONECT   26   25   77                                                       
CONECT   27   25   28   29   78                                             
CONECT   28   27   79   80   81                                             
CONECT   29   27   30   82                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   83   84   85                                             
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   41                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   86                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37   87   88   89                                             
CONECT   39   37   40   90                                                  
CONECT   40   39   41   44                                                  
CONECT   41   40   42   34                                                  
CONECT   42   41   43    2                                                  
CONECT   43   42                                                            
CONECT   44   40   45    3                                                  
CONECT   45   44                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    4                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   36                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  184    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₅NO₉

Average Mass

623.7430 Da

Monoisotopic Mass

623.30943 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1/C35H45NO9/c1-15-11-9-10-12-24(37)36-27-19(5)34(44)25-23(35(27)45)14-18(4)31(41)26(25)30(40)17(3)13-16(2)29(39)21(7)33(43)22(8)32(42)20(6)28(15)38/h9-16,20-22,28-29,32-33,38-39,41-43H,1-8H3,(H,36,37)/b11-9+,12-10-,17-13+/t15-,16-,20+,21+,22+,28-,29-,32+,33+/s2

InChI Key

YIELQFCSZNNHLS-KUXSOYERNA-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

Description

This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Aryl ketone
Quinone
Vinylogous acid
Cyclic carboximidic acid
Secondary alcohol
Ketone
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.23	ChemAxon
pKa (Strongest Acidic)	5.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	181.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	175.5 m³·mol⁻¹	ChemAxon
Polarizability	66.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA000253

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Chaxamycin B (NP0010016)

MOL for NP0010016 (Chaxamycin B)

3D MOL for NP0010016 (Chaxamycin B)

3D SDF for NP0010016 (Chaxamycin B)

3D-SDF for NP0010016 (Chaxamycin B)

PDB for NP0010016 (Chaxamycin B)

3D PDB for NP0010016 (Chaxamycin B)

SMILES for NP0010016 (Chaxamycin B)

INCHI for NP0010016 (Chaxamycin B)

Structure for NP0010016 (Chaxamycin B)

3D Structure for NP0010016 (Chaxamycin B)