NP-MRD: Showing NP-Card for N-Hydroxy-staurosporine terminal acetate (NP0022413)

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Record Information

Version

2.0

Created at

2021-01-06 07:35:53 UTC

Updated at

2021-07-15 17:38:59 UTC

NP-MRD ID

NP0022413

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-Hydroxy-staurosporine terminal acetate

Provided By

NPAtlas

Description

N-Hydroxy-staurosporine terminal acetate is found in Streptomyces longisporoflavus. Based on a literature review very few articles have been published on ({[(2S,3R,4R,6R)-16-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]Nonacosa-8,10,12,14,16,19,21,23,25,27-decaen-4-yl](methyl)amino}oxy)methyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105353D          

 71 78  0  0  0  0            999 V2000
    2.9579    2.1155    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327    1.3947   -0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    0.2978    0.7834 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9409   -0.9392    0.0206 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5933   -0.7439   -1.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379   -0.0581   -2.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -1.7165   -1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -1.7273   -1.0670 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3874   -0.5490   -1.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706   -0.4762   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5378    0.7145   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1267   -1.4410   -0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -1.7723   -0.2212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1276   -1.9204    1.0239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0204   -0.9444    1.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    0.3400    1.5552 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6541    0.9787    2.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825    1.0461    0.9672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    2.3564    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    3.4295    1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    4.7223    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783    4.9981    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585    3.9425    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    2.6703    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    1.4710    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802    1.1028   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050   -0.2244   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122   -1.1984   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627   -2.5857   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454   -3.5083   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -4.8612   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   -5.2704   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -4.3115    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   -3.0006    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -1.9092    0.4737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -0.8205    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    0.5112    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6205   -0.2840   -1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3127   -1.2497   -1.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889    1.0575   -1.5503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871    1.9648   -1.0465 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8909    1.4763    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492    2.5444    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    2.9548   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    0.3848    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261   -1.6023    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    0.3169   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    0.7546   -2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -0.7609   -3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -2.0048    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186   -2.5559   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9513    1.4868   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8549    1.1082   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4575    0.4488   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.3243   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -2.7913   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -2.9304    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    1.4039    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612    1.6282    3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997    0.1855    3.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579    3.2370    1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    5.5162    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    6.0102    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356    4.1079   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799   -3.2470   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6253   -5.5722   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611   -6.3193   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -4.5966    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0137    1.3543   -1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732    2.6391   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    2.5458   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 27 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 16  3  1  0  0  0  0
 37 18  1  0  0  0  0
 35 14  1  0  0  0  0
 24 19  1  0  0  0  0
 37 25  1  0  0  0  0
 41 26  1  0  0  0  0
 36 28  1  0  0  0  0
 34 29  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  3 45  1  1  0  0  0
  4 46  1  1  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 57  1  1  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  0  0  0  0
 40 69  1  0  0  0  0
 41 70  1  0  0  0  0
 41 71  1  0  0  0  0
M  END

     RDKit          3D

 71 78  0  0  0  0  0  0  0  0999 V2000
    2.9579    2.1155    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327    1.3947   -0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    0.2978    0.7834 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9409   -0.9392    0.0206 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5933   -0.7439   -1.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379   -0.0581   -2.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -1.7165   -1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -1.7273   -1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874   -0.5490   -1.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706   -0.4762   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5378    0.7145   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1267   -1.4410   -0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -1.7723   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -1.9204    1.0239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0204   -0.9444    1.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    0.3400    1.5552 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6541    0.9787    2.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825    1.0461    0.9672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    2.3564    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    3.4295    1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    4.7223    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783    4.9981    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585    3.9425    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    2.6703    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    1.4710    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802    1.1028   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050   -0.2244   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122   -1.1984   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2454   -3.5083   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -4.8612   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   -5.2704   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -4.3115    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   -3.0006    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -1.9092    0.4737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -0.8205    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    0.5112    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6205   -0.2840   -1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3127   -1.2497   -1.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889    1.0575   -1.5503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871    1.9648   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8909    1.4763    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492    2.5444    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    2.9548   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    0.3848    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261   -1.6023    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    0.3169   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    0.7546   -2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -0.7609   -3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -2.0048    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186   -2.5559   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0081    5.5162    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7732    2.6391   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    2.5458   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  6 48  1  0
  6 49  1  0
  8 50  1  0
  8 51  1  0
 11 52  1  0
 11 53  1  0
 11 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  1
 17 58  1  0
 17 59  1  0
 17 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 40 69  1  0
 41 70  1  0
 41 71  1  0
M  END


  Mrv1652306242105353D          

 71 78  0  0  0  0            999 V2000
    2.9579    2.1155    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327    1.3947   -0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    0.2978    0.7834 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9409   -0.9392    0.0206 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5933   -0.7439   -1.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379   -0.0581   -2.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -1.7165   -1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -1.7273   -1.0670 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3874   -0.5490   -1.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706   -0.4762   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5378    0.7145   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1267   -1.4410   -0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -1.7723   -0.2212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1276   -1.9204    1.0239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0204   -0.9444    1.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    0.3400    1.5552 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6541    0.9787    2.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825    1.0461    0.9672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    2.3564    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    3.4295    1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    4.7223    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783    4.9981    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585    3.9425    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    2.6703    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    1.4710    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802    1.1028   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050   -0.2244   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122   -1.1984   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627   -2.5857   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454   -3.5083   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -4.8612   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   -5.2704   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -4.3115    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   -3.0006    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -1.9092    0.4737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -0.8205    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    0.5112    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6205   -0.2840   -1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3127   -1.2497   -1.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889    1.0575   -1.5503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871    1.9648   -1.0465 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8909    1.4763    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492    2.5444    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    2.9548   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    0.3848    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261   -1.6023    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    0.3169   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    0.7546   -2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -0.7609   -3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -2.0048    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186   -2.5559   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9513    1.4868   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8549    1.1082   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4575    0.4488   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.3243   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -2.7913   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -2.9304    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    1.4039    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612    1.6282    3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997    0.1855    3.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579    3.2370    1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    5.5162    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    6.0102    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356    4.1079   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799   -3.2470   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6253   -5.5722   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611   -6.3193   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -4.5966    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0137    1.3543   -1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732    2.6391   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    2.5458   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 27 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 16  3  1  0  0  0  0
 37 18  1  0  0  0  0
 35 14  1  0  0  0  0
 24 19  1  0  0  0  0
 37 25  1  0  0  0  0
 41 26  1  0  0  0  0
 36 28  1  0  0  0  0
 34 29  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  3 45  1  1  0  0  0
  4 46  1  1  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 57  1  1  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  0  0  0  0
 40 69  1  0  0  0  0
 41 70  1  0  0  0  0
 41 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022413

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)C2=C3C4=C([H])C([H])=C([H])C([H])=C4N4C3=C3N(C5=C([H])C([H])=C([H])C([H])=C5C3=C2C1([H])[H])[C@]1(O[C@]4([H])C([H])([H])[C@@]([H])(N(OC([H])([H])OC(=O)C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H30N4O6/c1-16(36)39-15-40-33(3)22-13-23-34-20-11-7-5-9-17(20)25-26-19(14-32-30(26)37)24-18-10-6-8-12-21(18)35(28(24)27(25)34)31(2,41-23)29(22)38-4/h5-12,22-23,29H,13-15H2,1-4H3,(H,32,37)/t22-,23-,29-,31+/m1/s1

> <INCHI_KEY>
BFRBLQYPYHCFPY-BJZBFFFZSA-N

> <FORMULA>
C31H30N4O6

> <MOLECULAR_WEIGHT>
554.603

> <EXACT_MASS>
554.216534702

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
59.333980171990135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl](methyl)amino}oxy)methyl acetate

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.8269104696666667

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.244107525313762

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.51421171401718

> <JCHEM_PKA_STRONGEST_BASIC>
1.0558796892503766

> <JCHEM_POLAR_SURFACE_AREA>
96.19

> <JCHEM_REFRACTIVITY>
148.87230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl](methyl)amino}oxy)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 78  0  0  0  0  0  0  0  0999 V2000
    2.9579    2.1155    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327    1.3947   -0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    0.2978    0.7834 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9409   -0.9392    0.0206 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5933   -0.7439   -1.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379   -0.0581   -2.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -1.7165   -1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -1.7273   -1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874   -0.5490   -1.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706   -0.4762   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5378    0.7145   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1267   -1.4410   -0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -1.7723   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -1.9204    1.0239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0204   -0.9444    1.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    0.3400    1.5552 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6541    0.9787    2.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825    1.0461    0.9672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    2.3564    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    3.4295    1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    4.7223    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783    4.9981    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585    3.9425    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    2.6703    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    1.4710    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802    1.1028   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050   -0.2244   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122   -1.1984   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627   -2.5857   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454   -3.5083   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -4.8612   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   -5.2704   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -4.3115    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   -3.0006    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -1.9092    0.4737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -0.8205    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    0.5112    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6205   -0.2840   -1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3127   -1.2497   -1.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889    1.0575   -1.5503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871    1.9648   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8909    1.4763    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492    2.5444    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    2.9548   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    0.3848    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261   -1.6023    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    0.3169   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    0.7546   -2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -0.7609   -3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -2.0048    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186   -2.5559   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9513    1.4868   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8549    1.1082   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4575    0.4488   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.3243   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -2.7913   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -2.9304    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    1.4039    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612    1.6282    3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997    0.1855    3.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579    3.2370    1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    5.5162    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    6.0102    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356    4.1079   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799   -3.2470   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6253   -5.5722   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611   -6.3193   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -4.5966    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0137    1.3543   -1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732    2.6391   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    2.5458   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
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  9 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
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 15 16  1  0
 16 17  1  1
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 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
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 29 30  2  0
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 31 32  2  0
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 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 27 38  1  0
 38 39  2  0
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 16  3  1  0
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 40 69  1  0
 41 70  1  0
 41 71  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       2.958   2.115   0.282  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.833   1.395  -0.042  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.588   0.298   0.783  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.941  -0.939   0.021  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.593  -0.744  -1.219  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.938  -0.058  -2.249  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.392  -1.716  -1.621  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.647  -1.727  -1.067  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.387  -0.549  -1.330  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.671  -0.476  -0.805  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.538   0.715  -1.019  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.127  -1.441  -0.125  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.723  -1.772  -0.221  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.128  -1.920   1.024  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.020  -0.944   1.910  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.351   0.340   1.555  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.654   0.979   2.942  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.783   1.046   0.967  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.964   2.356   0.939  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.197   3.430   1.357  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.641   4.722   1.200  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.878   4.998   0.616  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.659   3.942   0.192  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.197   2.670   0.358  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.768   1.471   0.026  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.980   1.103  -0.559  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.305  -0.224  -0.763  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.412  -1.198  -0.382  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.363  -2.586  -0.433  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.245  -3.508  -0.889  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.897  -4.861  -0.800  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.695  -5.270  -0.267  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.792  -4.311   0.201  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.161  -3.001   0.100  0.00  0.00           C+0
HETATM   35  N   UNK     0      -1.478  -1.909   0.474  0.00  0.00           N+0
HETATM   36  C   UNK     0      -2.206  -0.821   0.200  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.897   0.511   0.400  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.620  -0.284  -1.382  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.313  -1.250  -1.744  0.00  0.00           O+0
HETATM   40  N   UNK     0      -6.089   1.058  -1.550  0.00  0.00           N+0
HETATM   41  C   UNK     0      -5.087   1.965  -1.046  0.00  0.00           C+0
HETATM   42  H   UNK     0       3.891   1.476   0.214  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.949   2.544   1.301  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.140   2.955  -0.414  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.430   0.385   1.552  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.626  -1.602   0.625  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.928   0.317  -2.033  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.603   0.755  -2.667  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.817  -0.761  -3.113  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.665  -2.005   0.011  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.219  -2.556  -1.578  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.951   1.487  -1.581  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.855   1.108  -0.052  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.457   0.449  -1.601  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.184  -1.324  -1.080  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.008  -2.791  -0.550  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.050  -2.930   1.452  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.670   1.404   2.971  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.161   1.628   3.274  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.700   0.186   3.747  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.758   3.237   1.806  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.008   5.516   1.549  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.216   6.010   0.498  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.636   4.108  -0.273  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.180  -3.247  -1.306  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.625  -5.572  -1.174  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.461  -6.319  -0.215  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.849  -4.597   0.621  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.014   1.354  -1.972  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.773   2.639  -1.864  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.561   2.546  -0.215  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   16   45                                             
CONECT    4    3    5   13   46                                             
CONECT    5    4    6    7                                                  
CONECT    6    5   47   48   49                                             
CONECT    7    5    8                                                       
CONECT    8    7    9   50   51                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   52   53   54                                             
CONECT   12   10                                                            
CONECT   13    4   14   55   56                                             
CONECT   14   13   15   35   57                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18    3                                             
CONECT   17   16   58   59   60                                             
CONECT   18   16   19   37                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   61                                                  
CONECT   21   20   22   62                                                  
CONECT   22   21   23   63                                                  
CONECT   23   22   24   64                                                  
CONECT   24   23   25   19                                                  
CONECT   25   24   26   37                                                  
CONECT   26   25   27   41                                                  
CONECT   27   26   28   38                                                  
CONECT   28   27   29   36                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   65                                                  
CONECT   31   30   32   66                                                  
CONECT   32   31   33   67                                                  
CONECT   33   32   34   68                                                  
CONECT   34   33   35   29                                                  
CONECT   35   34   36   14                                                  
CONECT   36   35   37   28                                                  
CONECT   37   36   18   25                                                  
CONECT   38   27   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   69                                                  
CONECT   41   40   26   70   71                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
CONECT   71   41                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  156    0
END

RDKit          3D

71 78  0  0  0  0  0  0  0  0999 V2000
    2.9579    2.1155    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327    1.3947   -0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    0.2978    0.7834 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9409   -0.9392    0.0206 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5933   -0.7439   -1.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379   -0.0581   -2.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -1.7165   -1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -1.7273   -1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874   -0.5490   -1.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706   -0.4762   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5378    0.7145   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1267   -1.4410   -0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -1.7723   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -1.9204    1.0239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0204   -0.9444    1.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    0.3400    1.5552 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6541    0.9787    2.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1967    3.4295    1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    4.7223    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6585    3.9425    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    2.6703    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9802    1.1028   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4122   -1.1984   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627   -2.5857   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454   -3.5083   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -4.8612   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   -5.2704   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -4.3115    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   -3.0006    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -1.9092    0.4737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -0.8205    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    0.5112    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6205   -0.2840   -1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3127   -1.2497   -1.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889    1.0575   -1.5503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871    1.9648   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8909    1.4763    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492    2.5444    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    2.9548   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    0.3848    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261   -1.6023    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    0.3169   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    0.7546   -2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -0.7609   -3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -2.0048    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186   -2.5559   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9513    1.4868   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8549    1.1082   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4575    0.4488   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.3243   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -2.7913   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -2.9304    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    1.4039    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612    1.6282    3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997    0.1855    3.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579    3.2370    1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    5.5162    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    6.0102    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356    4.1079   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799   -3.2470   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6253   -5.5722   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611   -6.3193   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -4.5966    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0137    1.3543   -1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732    2.6391   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    2.5458   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 27 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 16  3  1  0
 37 18  1  0
 35 14  1  0
 24 19  1  0
 37 25  1  0
 41 26  1  0
 36 28  1  0
 34 29  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  1
  4 46  1  1
  6 47  1  0
  6 48  1  0
  6 49  1  0
  8 50  1  0
  8 51  1  0
 11 52  1  0
 11 53  1  0
 11 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  1
 17 58  1  0
 17 59  1  0
 17 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 40 69  1  0
 41 70  1  0
 41 71  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
({[(2S,3R,4R,6R)-16-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1,.0,.0,.0,.0,.0,]nonacosa-8,10,12,14,16,19,21,23,25,27-decaen-4-yl](methyl)amino}oxy)methyl acetic acid	Generator
N-Hydroxy-staurosporine terminal acetic acid	Generator

Chemical Formula

C₃₁H₃₀N₄O₆

Average Mass

554.6030 Da

Monoisotopic Mass

554.21653 Da

IUPAC Name

({[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl](methyl)amino}oxy)methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C13)N(C)OCOC(C)=O

InChI Identifier

InChI=1S/C31H30N4O6/c1-16(36)39-15-40-33(3)22-13-23-34-20-11-7-5-9-17(20)25-26-19(14-32-30(26)37)24-18-10-6-8-12-21(18)35(28(24)27(25)34)31(2,41-23)29(22)38-4/h5-12,22-23,29H,13-15H2,1-4H3,(H,32,37)/t22-,23-,29-,31+/m1/s1

InChI Key

BFRBLQYPYHCFPY-BJZBFFFZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces longisporoflavus	NPAtlas	7706124

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	3.52	ALOGPS
logP	3.83	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.51	ChemAxon
pKa (Strongest Basic)	1.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	96.19 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	148.87 m³·mol⁻¹	ChemAxon
Polarizability	59.33 Å³	ChemAxon
Number of Rings	8	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

NPAtlas ID

NPA007853

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8635729

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10460316

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for N-Hydroxy-staurosporine terminal acetate (NP0022413)

MOL for NP0022413 (N-Hydroxy-staurosporine terminal acetate)

3D MOL for NP0022413 (N-Hydroxy-staurosporine terminal acetate)

3D SDF for NP0022413 (N-Hydroxy-staurosporine terminal acetate)

3D-SDF for NP0022413 (N-Hydroxy-staurosporine terminal acetate)

PDB for NP0022413 (N-Hydroxy-staurosporine terminal acetate)

3D PDB for NP0022413 (N-Hydroxy-staurosporine terminal acetate)

SMILES for NP0022413 (N-Hydroxy-staurosporine terminal acetate)

INCHI for NP0022413 (N-Hydroxy-staurosporine terminal acetate)

Structure for NP0022413 (N-Hydroxy-staurosporine terminal acetate)

3D Structure for NP0022413 (N-Hydroxy-staurosporine terminal acetate)