NP-MRD: Showing NP-Card for microsporin B (NP0025106)

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Record Information

Version

2.0

Created at

2021-06-19 17:18:37 UTC

Updated at

2021-06-29 23:49:50 UTC

NP-MRD ID

NP0025106

Secondary Accession Numbers

None

Natural Product Identification

Common Name

microsporin B

Provided By

JEOL Database JEOL Logo

Description

microsporin B is found in Microsporum cf. gypseum. microsporin B was first documented in 2007 (Gu, W., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119183D          

 79 81  0  0  0  0            999 V2000
    1.0703   -2.1231    4.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932   -3.1372    4.6824 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5331   -2.6774    4.0934 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4697   -3.7448    4.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949   -2.3715    2.5890 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3295   -0.8775    2.2870 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2741   -0.6257    0.7781 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2719    0.8595    0.4093 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0313    1.6626    0.8231 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7391    1.1877    0.1419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2119    2.2989    0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887    2.6600   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    2.1973   -2.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    3.5701   -1.0226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6496    4.9588   -0.4995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8274    5.7614   -1.5075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1684    5.4282   -2.9581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5733    4.8595   -3.1077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7913    3.6602   -2.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705    2.7662   -2.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150    3.0758   -3.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194    1.4216   -2.0045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8509    1.6841   -0.7311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3006    1.2839   -0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1983    2.1228   -1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5316    1.7444   -1.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9791    0.5249   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0928   -0.3194   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7589    0.0565   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459    0.7222   -1.8026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040   -0.4771   -1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345   -1.0569   -0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -0.9782   -1.0388 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0196    0.1364    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    0.2228    2.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -1.9886    3.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -1.1539    4.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -2.4706    5.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -3.3843    5.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9169   -1.8151    4.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330   -3.9109    5.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280   -2.7141    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -2.9435    2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -0.3294    2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -0.4908    2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -1.1307    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -1.0822    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562    1.3360    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945    0.9440   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    1.6712    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    2.7053    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    0.8016   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    2.6553    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757    3.0977   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    5.5144   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017    4.8963    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    5.5837   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895    6.8302   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546    6.3241   -3.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435    4.6976   -3.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205    5.6007   -2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    4.6319   -4.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741    0.7771   -2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8460    2.7477   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4338    1.1692    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8650    3.0736   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2193    2.3997   -2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0165    0.2296   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4370   -1.2749   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0759   -0.6198    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637    1.0393   -2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -0.3862   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961   -2.5611   -2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -3.0773   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380   -2.8088   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -1.4088    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 22  1  0  0  0  0
 16 15  1  0  0  0  0
 22 20  1  0  0  0  0
 11 10  1  0  0  0  0
 20 19  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  2  0  0  0  0
 10 36  1  0  0  0  0
 22 23  1  0  0  0  0
 14 19  1  0  0  0  0
 10  9  1  0  0  0  0
 36 37  2  0  0  0  0
 23 24  1  0  0  0  0
 19 18  1  0  0  0  0
 24 25  2  0  0  0  0
 36 35  1  0  0  0  0
 25 26  1  0  0  0  0
 17 16  1  0  0  0  0
 26 27  2  0  0  0  0
 35 33  1  0  0  0  0
 27 28  1  0  0  0  0
 14 12  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 33 34  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
 33 31  1  0  0  0  0
  7  6  1  0  0  0  0
 12 13  2  0  0  0  0
  6  5  1  0  0  0  0
 31 32  2  0  0  0  0
  5  3  1  0  0  0  0
 17 18  1  0  0  0  0
  3  2  1  0  0  0  0
 31 30  1  0  0  0  0
  2  1  1  0  0  0  0
 12 11  1  0  0  0  0
  3  4  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
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 14 57  1  1  0  0  0
 18 64  1  0  0  0  0
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 11 56  1  0  0  0  0
 10 55  1  6  0  0  0
 35 79  1  0  0  0  0
 33 75  1  6  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
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 30 74  1  0  0  0  0
 22 66  1  6  0  0  0
 23 67  1  0  0  0  0
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  9 53  1  0  0  0  0
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 27 71  1  0  0  0  0
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  1 38  1  0  0  0  0
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  1 40  1  0  0  0  0
  4 44  1  0  0  0  0
M  END

     RDKit          3D

 79 81  0  0  0  0  0  0  0  0999 V2000
    1.0703   -2.1231    4.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932   -3.1372    4.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331   -2.6774    4.0934 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4697   -3.7448    4.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949   -2.3715    2.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295   -0.8775    2.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -0.6257    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    0.8595    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    1.6626    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    1.1877    0.1419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2119    2.2989    0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887    2.6600   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    2.1973   -2.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    3.5701   -1.0226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6496    4.9588   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274    5.7614   -1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684    5.4282   -2.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733    4.8595   -3.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    3.6602   -2.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705    2.7662   -2.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150    3.0758   -3.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194    1.4216   -2.0045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8509    1.6841   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3006    1.2839   -0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1983    2.1228   -1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5316    1.7444   -1.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9791    0.5249   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0928   -0.3194   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0657   -2.4386   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538   -0.8362    0.3655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    0.1364    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    0.2228    2.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -1.9886    3.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -1.1539    4.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3430   -3.3843    5.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -4.0777    4.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169   -1.8151    4.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330   -3.9109    5.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1773   -0.3294    2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2426    5.5837   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895    6.8302   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4435    4.6976   -3.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205    5.6007   -2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    4.6319   -4.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741    0.7771   -2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8460    2.7477   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4338    1.1692    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8650    3.0736   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2193    2.3997   -2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0165    0.2296   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4370   -1.2749   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0759   -0.6198    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637    1.0393   -2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -0.3862   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961   -2.5611   -2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -3.0773   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380   -2.8088   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -1.4088    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 22  1  0
 16 15  1  0
 22 20  1  0
 11 10  1  0
 20 19  1  0
 14 15  1  0
 20 21  2  0
 10 36  1  0
 22 23  1  0
 14 19  1  0
 10  9  1  0
 36 37  2  0
 23 24  1  0
 19 18  1  0
 24 25  2  0
 36 35  1  0
 25 26  1  0
 17 16  1  0
 26 27  2  0
 35 33  1  0
 27 28  1  0
 14 12  1  0
 28 29  2  0
 29 24  1  0
 33 34  1  0
  9  8  1  0
  8  7  1  0
 33 31  1  0
  7  6  1  0
 12 13  2  0
  6  5  1  0
 31 32  2  0
  5  3  1  0
 17 18  1  0
  3  2  1  0
 31 30  1  0
  2  1  1  0
 12 11  1  0
  3  4  1  0
 17 62  1  0
 17 63  1  0
 16 60  1  0
 16 61  1  0
 15 58  1  0
 15 59  1  0
 14 57  1  1
 18 64  1  0
 18 65  1  0
 11 56  1  0
 10 55  1  6
 35 79  1  0
 33 75  1  6
 34 76  1  0
 34 77  1  0
 34 78  1  0
 30 74  1  0
 22 66  1  6
 23 67  1  0
 23 68  1  0
  9 53  1  0
  9 54  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
  8 51  1  0
  8 52  1  0
  7 49  1  0
  7 50  1  0
  6 47  1  0
  6 48  1  0
  5 45  1  0
  5 46  1  0
  3 43  1  1
  2 41  1  0
  2 42  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 44  1  0
M  END


  Mrv1652306192119183D          

 79 81  0  0  0  0            999 V2000
    1.0703   -2.1231    4.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932   -3.1372    4.6824 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5331   -2.6774    4.0934 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4697   -3.7448    4.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949   -2.3715    2.5890 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3295   -0.8775    2.2870 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2741   -0.6257    0.7781 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2719    0.8595    0.4093 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0313    1.6626    0.8231 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7391    1.1877    0.1419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2119    2.2989    0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887    2.6600   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    2.1973   -2.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    3.5701   -1.0226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6496    4.9588   -0.4995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8274    5.7614   -1.5075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1684    5.4282   -2.9581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5733    4.8595   -3.1077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7913    3.6602   -2.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705    2.7662   -2.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150    3.0758   -3.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194    1.4216   -2.0045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8509    1.6841   -0.7311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3006    1.2839   -0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1983    2.1228   -1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5316    1.7444   -1.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9791    0.5249   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0928   -0.3194   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7589    0.0565   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459    0.7222   -1.8026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040   -0.4771   -1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345   -1.0569   -0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -0.9782   -1.0388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0657   -2.4386   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538   -0.8362    0.3655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    0.1364    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    0.2228    2.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -1.9886    3.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -1.1539    4.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -2.4706    5.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -3.3843    5.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -4.0777    4.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169   -1.8151    4.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330   -3.9109    5.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280   -2.7141    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -2.9435    2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -0.3294    2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -0.4908    2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -1.1307    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -1.0822    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562    1.3360    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945    0.9440   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    1.6712    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    2.7053    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    0.8016   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    2.6553    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757    3.0977   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    5.5144   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017    4.8963    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    5.5837   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895    6.8302   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546    6.3241   -3.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435    4.6976   -3.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205    5.6007   -2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    4.6319   -4.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741    0.7771   -2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8460    2.7477   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4338    1.1692    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8650    3.0736   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2193    2.3997   -2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0165    0.2296   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4370   -1.2749   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0759   -0.6198    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637    1.0393   -2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -0.3862   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961   -2.5611   -2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -3.0773   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380   -2.8088   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -1.4088    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 22  1  0  0  0  0
 16 15  1  0  0  0  0
 22 20  1  0  0  0  0
 11 10  1  0  0  0  0
 20 19  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  2  0  0  0  0
 10 36  1  0  0  0  0
 22 23  1  0  0  0  0
 14 19  1  0  0  0  0
 10  9  1  0  0  0  0
 36 37  2  0  0  0  0
 23 24  1  0  0  0  0
 19 18  1  0  0  0  0
 24 25  2  0  0  0  0
 36 35  1  0  0  0  0
 25 26  1  0  0  0  0
 17 16  1  0  0  0  0
 26 27  2  0  0  0  0
 35 33  1  0  0  0  0
 27 28  1  0  0  0  0
 14 12  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 33 34  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
 33 31  1  0  0  0  0
  7  6  1  0  0  0  0
 12 13  2  0  0  0  0
  6  5  1  0  0  0  0
 31 32  2  0  0  0  0
  5  3  1  0  0  0  0
 17 18  1  0  0  0  0
  3  2  1  0  0  0  0
 31 30  1  0  0  0  0
  2  1  1  0  0  0  0
 12 11  1  0  0  0  0
  3  4  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 14 57  1  1  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 11 56  1  0  0  0  0
 10 55  1  6  0  0  0
 35 79  1  0  0  0  0
 33 75  1  6  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 30 74  1  0  0  0  0
 22 66  1  6  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  3 43  1  1  0  0  0
  2 41  1  0  0  0  0
  2 42  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  4 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025106

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H42N4O5/c1-3-21(33)14-8-5-9-15-22-26(35)29-19(2)25(34)31-23(18-20-12-6-4-7-13-20)28(37)32-17-11-10-16-24(32)27(36)30-22/h4,6-7,12-13,19,21-24,33H,3,5,8-11,14-18H2,1-2H3,(H,29,35)(H,30,36)(H,31,34)/t19-,21+,22-,23-,24+/m0/s1

> <INCHI_KEY>
ZRWKFXOGNFQPMY-OVCVCBDASA-N

> <FORMULA>
C28H42N4O5

> <MOLECULAR_WEIGHT>
514.667

> <EXACT_MASS>
514.315520468

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.89980983871548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,15aR)-9-benzyl-3-[(6R)-6-hydroxyoctyl]-6-methyl-tetradecahydro-1H-pyrido[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.030700478999999

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.5789289185719

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.886575500866826

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3693759960001195

> <JCHEM_POLAR_SURFACE_AREA>
127.84

> <JCHEM_REFRACTIVITY>
139.89820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,15aR)-9-benzyl-3-[(6R)-6-hydroxyoctyl]-6-methyl-decahydro-2H-pyrido[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 81  0  0  0  0  0  0  0  0999 V2000
    1.0703   -2.1231    4.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932   -3.1372    4.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331   -2.6774    4.0934 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4697   -3.7448    4.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949   -2.3715    2.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295   -0.8775    2.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -0.6257    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    0.8595    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    1.6626    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    1.1877    0.1419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2119    2.2989    0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887    2.6600   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    2.1973   -2.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    3.5701   -1.0226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6496    4.9588   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274    5.7614   -1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684    5.4282   -2.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733    4.8595   -3.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    3.6602   -2.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705    2.7662   -2.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150    3.0758   -3.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194    1.4216   -2.0045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8509    1.6841   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3006    1.2839   -0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1983    2.1228   -1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5316    1.7444   -1.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9791    0.5249   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0928   -0.3194   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7589    0.0565   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459    0.7222   -1.8026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040   -0.4771   -1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345   -1.0569   -0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -0.9782   -1.0388 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0904    0.2228    2.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3696   -1.1539    4.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -2.4706    5.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -3.3843    5.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -4.0777    4.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169   -1.8151    4.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330   -3.9109    5.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280   -2.7141    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1773   -0.3294    2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -0.4908    2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -1.1307    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -1.0822    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562    1.3360    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945    0.9440   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    1.6712    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    2.7053    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    0.8016   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    2.6553    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757    3.0977   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    5.5144   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017    4.8963    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    5.5837   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895    6.8302   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546    6.3241   -3.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435    4.6976   -3.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205    5.6007   -2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    4.6319   -4.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741    0.7771   -2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8460    2.7477   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4338    1.1692    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8650    3.0736   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2193    2.3997   -2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0165    0.2296   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4370   -1.2749   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0759   -0.6198    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637    1.0393   -2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -0.3862   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961   -2.5611   -2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -3.0773   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380   -2.8088   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -1.4088    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 53  1  0
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  8 51  1  0
  8 52  1  0
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  6 47  1  0
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  5 45  1  0
  5 46  1  0
  3 43  1  1
  2 41  1  0
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  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 44  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.070  -2.123   4.573  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.193  -3.137   4.682  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.533  -2.677   4.093  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.470  -3.745   4.284  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.495  -2.372   2.589  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.329  -0.878   2.287  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.274  -0.626   0.778  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.272   0.860   0.409  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.031   1.663   0.823  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.739   1.188   0.142  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.212   2.299   0.046  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.789   2.660  -1.149  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.411   2.197  -2.225  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.032   3.570  -1.023  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.650   4.959  -0.500  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.827   5.761  -1.508  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.168   5.428  -2.958  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.573   4.859  -3.108  0.00  0.00           C+0
HETATM   19  N   UNK     0      -2.791   3.660  -2.294  0.00  0.00           N+0
HETATM   20  C   UNK     0      -3.771   2.766  -2.741  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.515   3.076  -3.679  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.019   1.422  -2.005  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.851   1.684  -0.731  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.301   1.284  -0.898  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.198   2.123  -1.573  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.532   1.744  -1.738  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.979   0.525  -1.234  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.093  -0.319  -0.568  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.759   0.057  -0.403  0.00  0.00           C+0
HETATM   30  N   UNK     0      -2.746   0.722  -1.803  0.00  0.00           N+0
HETATM   31  C   UNK     0      -2.604  -0.477  -1.145  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.535  -1.057  -0.591  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.146  -0.978  -1.039  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.066  -2.439  -1.462  0.00  0.00           C+0
HETATM   35  N   UNK     0      -0.754  -0.836   0.366  0.00  0.00           N+0
HETATM   36  C   UNK     0      -0.020   0.136   0.976  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.090   0.223   2.205  0.00  0.00           O+0
HETATM   38  H   UNK     0       0.762  -1.989   3.533  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.370  -1.154   4.984  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.195  -2.471   5.131  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.343  -3.384   5.741  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.884  -4.078   4.209  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.917  -1.815   4.650  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.533  -3.911   5.240  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.428  -2.714   2.122  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.692  -2.943   2.107  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.177  -0.329   2.716  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.427  -0.491   2.765  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.405  -1.131   0.342  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.157  -1.082   0.313  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.156   1.336   0.851  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.394   0.944  -0.678  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.935   1.671   1.915  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.222   2.705   0.534  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.971   0.802  -0.852  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.580   2.655   0.922  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.676   3.098  -0.275  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.572   5.514  -0.284  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.102   4.896   0.448  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.243   5.584  -1.345  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.990   6.830  -1.323  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.055   6.324  -3.579  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.444   4.698  -3.337  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.321   5.601  -2.799  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.760   4.632  -4.163  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.574   0.777  -2.699  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.846   2.748  -0.460  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.434   1.169   0.142  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.865   3.074  -1.985  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.219   2.400  -2.266  0.00  0.00           H+0
HETATM   71  H   UNK     0     -10.017   0.230  -1.365  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.437  -1.275  -0.181  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.076  -0.620   0.109  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.964   1.039  -2.377  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.494  -0.386  -1.681  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.396  -2.561  -2.498  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.697  -3.077  -0.834  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.038  -2.809  -1.381  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.270  -1.409   1.026  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3    1   41   42                                             
CONECT    3    5    2    4   43                                             
CONECT    4    3   44                                                       
CONECT    5    6    3   45   46                                             
CONECT    6    7    5   47   48                                             
CONECT    7    8    6   49   50                                             
CONECT    8    9    7   51   52                                             
CONECT    9   10    8   53   54                                             
CONECT   10   11   36    9   55                                             
CONECT   11   10   12   56                                                  
CONECT   12   14   13   11                                                  
CONECT   13   12                                                            
CONECT   14   15   19   12   57                                             
CONECT   15   16   14   58   59                                             
CONECT   16   15   17   60   61                                             
CONECT   17   16   18   62   63                                             
CONECT   18   19   17   64   65                                             
CONECT   19   20   14   18                                                  
CONECT   20   22   19   21                                                  
CONECT   21   20                                                            
CONECT   22   30   20   23   66                                             
CONECT   23   22   24   67   68                                             
CONECT   24   23   25   29                                                  
CONECT   25   24   26   69                                                  
CONECT   26   25   27   70                                                  
CONECT   27   26   28   71                                                  
CONECT   28   27   29   72                                                  
CONECT   29   28   24   73                                                  
CONECT   30   22   31   74                                                  
CONECT   31   33   32   30                                                  
CONECT   32   31                                                            
CONECT   33   35   34   31   75                                             
CONECT   34   33   76   77   78                                             
CONECT   35   36   33   79                                                  
CONECT   36   10   37   35                                                  
CONECT   37   36                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    2                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  162    0
END

RDKit          3D

79 81  0  0  0  0  0  0  0  0999 V2000
    1.0703   -2.1231    4.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932   -3.1372    4.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331   -2.6774    4.0934 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4697   -3.7448    4.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949   -2.3715    2.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295   -0.8775    2.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -0.6257    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    0.8595    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    1.6626    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    1.1877    0.1419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2119    2.2989    0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887    2.6600   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    2.1973   -2.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    3.5701   -1.0226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6496    4.9588   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274    5.7614   -1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684    5.4282   -2.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733    4.8595   -3.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    3.6602   -2.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705    2.7662   -2.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150    3.0758   -3.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₂N₄O₅

Average Mass

514.6670 Da

Monoisotopic Mass

514.31552 Da

IUPAC Name

(3S,6S,9S,15aR)-9-benzyl-3-[(6R)-6-hydroxyoctyl]-6-methyl-tetradecahydro-1H-pyrido[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone

Traditional Name

(3S,6S,9S,15aR)-9-benzyl-3-[(6R)-6-hydroxyoctyl]-6-methyl-decahydro-2H-pyrido[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C28H42N4O5/c1-3-21(33)14-8-5-9-15-22-26(35)29-19(2)25(34)31-23(18-20-12-6-4-7-13-20)28(37)32-17-11-10-16-24(32)27(36)30-22/h4,6-7,12-13,19,21-24,33H,3,5,8-11,14-18H2,1-2H3,(H,29,35)(H,30,36)(H,31,34)/t19-,21+,22-,23-,24+/m0/s1

InChI Key

ZRWKFXOGNFQPMY-OVCVCBDASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Microsporum cf. gypseum	JEOL database	Gu, W., et al, Tetrahedron 63, 6535 (2007)

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	2.17	ALOGPS
logP	2.03	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	10.89	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.84 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	139.9 m³·mol⁻¹	ChemAxon
Polarizability	56.9 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Gu, W., et al. (2007). Gu, W., et al, Tetrahedron 63, 6535 (2007). Tetrahedron.

Showing NP-Card for microsporin B (NP0025106)

MOL for NP0025106 (microsporin B)

3D MOL for NP0025106 (microsporin B)

3D SDF for NP0025106 (microsporin B)

3D-SDF for NP0025106 (microsporin B)

PDB for NP0025106 (microsporin B)

3D PDB for NP0025106 (microsporin B)

SMILES for NP0025106 (microsporin B)

INCHI for NP0025106 (microsporin B)

Structure for NP0025106 (microsporin B)

3D Structure for NP0025106 (microsporin B)