NP-MRD: Showing NP-Card for A201A (NP0021322)

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Record Information

Version

2.0

Created at

2021-01-06 06:35:17 UTC

Updated at

2021-07-15 17:36:02 UTC

NP-MRD ID

NP0021322

Secondary Accession Numbers

None

Natural Product Identification

Common Name

A201A

Provided By

NPAtlas

Description

A201A is found in Streptomyces. A201A was first documented in 1985 (PMID: 4019309). Based on a literature review very few articles have been published on (2E)-3-(4-{[(2R,3S,4R,5Z)-3,4-dihydroxy-5-(2-{[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-1-methoxyethylidene)oxolan-2-yl]oxy}phenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-methylprop-2-enimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107593D          

107112  0  0  0  0            999 V2000
    6.2920    0.5667    3.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220   -0.4836    2.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049   -0.9978    1.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4446   -0.6087    1.1310 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5290    0.7783    0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8085    1.0833    0.5444 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7299    1.5931   -0.7628 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9837    1.8012   -1.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1761    0.7624   -2.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1162    1.6549   -0.3325 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2439    2.2449   -0.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2341    1.2973   -1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8087    2.4538    0.9017 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7674    2.3046    1.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4517    3.4879    2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4168    2.2013    1.3747 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3214    1.9530    2.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930   -1.8357    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101   -2.2200    1.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3595   -2.6728    0.1029 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6020   -1.5933   -0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -1.4514   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -0.2952   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937   -0.0947   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874   -1.0206   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013   -0.7078   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320   -1.5425   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191   -2.9055   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3481   -1.1160   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6139    0.0818   -0.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4048   -1.9929   -0.8725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7648   -1.5128   -0.8023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5816   -2.3307    0.2058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4286   -1.7427    1.5973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1823   -2.5239    2.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8775   -2.3469   -0.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9719   -1.8167   -1.4830 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4268   -0.4332   -1.3549 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2853    0.5652   -2.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8373    1.6922   -1.7599 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3522    1.4298   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0212    2.2349    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2811    3.5908    0.1227 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0819    3.9709   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7402    4.6050    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4047    1.6405    1.5425 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1552    0.3486    1.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5081   -0.4090    0.8872 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0819    0.0996   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5682   -1.7636   -2.0534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2539   -3.0125   -2.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207   -2.1529    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -2.3564    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907   -3.0252   -0.9209 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1080   -2.4212   -2.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7165   -2.4906   -0.4553 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2593   -1.5986   -1.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.2913    3.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559    1.4975    2.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    0.8188    4.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492   -0.8761    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8339   -1.1759    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4178    0.1847    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0421    2.8122   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5679   -0.1809   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2182    0.4769   -2.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872    1.0995   -3.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006    0.5947   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5725    0.8316   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1146    1.8500   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9533    0.5656   -1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8631    3.5369    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2108    3.3870    2.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8810    3.9359    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6890    4.2109    2.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7433    3.0916    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9113    2.6828    3.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009   -3.5142    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458    0.4296   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318    0.8068   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3049    0.3052    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -3.0272   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344   -3.6038   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -3.2389   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2453   -2.9640   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8212   -0.4341   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1759   -3.3600    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3878   -1.7830    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8162   -0.7066    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8873   -3.4704    2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6763   -2.3527   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8049    0.5060   -3.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4247    3.8593   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9229    3.2389   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4897    5.0085   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8896    5.0713    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4855    5.3833    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3365    4.1533    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4895   -0.0871    2.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4480   -0.9568   -2.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6440   -2.9844   -3.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -2.8922    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491   -3.2663    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4204   -4.1181   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713   -1.4344   -1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4370   -3.3424   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -1.8272   -2.3222 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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 37 50  1  0  0  0  0
 50 51  1  0  0  0  0
 25 52  1  0  0  0  0
 52 53  2  0  0  0  0
 20 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 16  6  1  0  0  0  0
 56 18  1  0  0  0  0
 53 22  1  0  0  0  0
 50 32  1  0  0  0  0
 49 38  1  0  0  0  0
 49 41  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  4 61  1  0  0  0  0
  4 62  1  0  0  0  0
  6 63  1  6  0  0  0
  8 64  1  6  0  0  0
  9 65  1  0  0  0  0
  9 66  1  0  0  0  0
  9 67  1  0  0  0  0
 10 68  1  1  0  0  0
 12 69  1  0  0  0  0
 12 70  1  0  0  0  0
 12 71  1  0  0  0  0
 13 72  1  6  0  0  0
 15 73  1  0  0  0  0
 15 74  1  0  0  0  0
 15 75  1  0  0  0  0
 16 76  1  1  0  0  0
 17 77  1  0  0  0  0
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 28 83  1  0  0  0  0
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 31 85  1  0  0  0  0
 32 86  1  1  0  0  0
 33 87  1  1  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 35 90  1  0  0  0  0
 37 91  1  6  0  0  0
 39 92  1  0  0  0  0
 44 93  1  0  0  0  0
 44 94  1  0  0  0  0
 44 95  1  0  0  0  0
 45 96  1  0  0  0  0
 45 97  1  0  0  0  0
 45 98  1  0  0  0  0
 47 99  1  0  0  0  0
 50100  1  6  0  0  0
 51101  1  0  0  0  0
 52102  1  0  0  0  0
 53103  1  0  0  0  0
 54104  1  6  0  0  0
 55105  1  0  0  0  0
 56106  1  1  0  0  0
 57107  1  0  0  0  0
M  END

     RDKit          3D

107112  0  0  0  0  0  0  0  0999 V2000
    6.2920    0.5667    3.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220   -0.4836    2.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049   -0.9978    1.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4446   -0.6087    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5290    0.7783    0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8085    1.0833    0.5444 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7299    1.5931   -0.7628 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9837    1.8012   -1.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1761    0.7624   -2.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1162    1.6549   -0.3325 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2439    2.2449   -0.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2341    1.2973   -1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8087    2.4538    0.9017 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7674    2.3046    1.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4517    3.4879    2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4168    2.2013    1.3747 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3214    1.9530    2.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930   -1.8357    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101   -2.2200    1.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3595   -2.6728    0.1029 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6020   -1.5933   -0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -1.4514   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -0.2952   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937   -0.0947   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874   -1.0206   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013   -0.7078   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320   -1.5425   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191   -2.9055   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3481   -1.1160   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6139    0.0818   -0.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4048   -1.9929   -0.8725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7648   -1.5128   -0.8023 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107593D          

107112  0  0  0  0            999 V2000
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    6.4370   -3.3424   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16  6  1  0  0  0  0
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  1 58  1  0  0  0  0
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  1 60  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0021322

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C(N=C([H])N=C23)N(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])N([H])C(=O)C(=C(/[H])C1=C([H])C([H])=C(O[C@]2([H])O\C(=C(/OC([H])([H])[H])C([H])([H])O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]3([H])O[H])[C@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H50N6O14/c1-17(34(49)41-23-21(13-44)56-35(25(23)45)43-16-40-24-32(42(3)4)38-15-39-33(24)43)12-19-8-10-20(11-9-19)55-37-27(47)26(46)30(57-37)22(50-5)14-53-36-28(48)31(52-7)29(51-6)18(2)54-36/h8-12,15-16,18,21,23,25-29,31,35-37,44-48H,13-14H2,1-7H3,(H,41,49)/b17-12+,30-22-/t18-,21-,23-,25-,26-,27+,28+,29-,31-,35-,36+,37-/m1/s1

> <INCHI_KEY>
HELPZWNRUYNCJQ-KLBOBXLXSA-N

> <FORMULA>
C37H50N6O14

> <MOLECULAR_WEIGHT>
802.835

> <EXACT_MASS>
802.338500314

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
83.8984359736442

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(4-{[(2R,3S,4R,5Z)-3,4-dihydroxy-5-(2-{[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-1-methoxyethylidene)oxolan-2-yl]oxy}phenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-methylprop-2-enamide

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
-0.6676328413333358

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.409583253032825

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.878437799537766

> <JCHEM_PKA_STRONGEST_BASIC>
3.6251264615764094

> <JCHEM_POLAR_SURFACE_AREA>
250.92999999999998

> <JCHEM_REFRACTIVITY>
200.22509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-{[(2R,3S,4R,5Z)-3,4-dihydroxy-5-(2-{[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-1-methoxyethylidene)oxolan-2-yl]oxy}phenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-methylprop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107112  0  0  0  0  0  0  0  0999 V2000
    6.2920    0.5667    3.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220   -0.4836    2.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049   -0.9978    1.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4446   -0.6087    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5290    0.7783    0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8085    1.0833    0.5444 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7299    1.5931   -0.7628 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9837    1.8012   -1.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1761    0.7624   -2.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1162    1.6549   -0.3325 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2439    2.2449   -0.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2341    1.2973   -1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8087    2.4538    0.9017 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7674    2.3046    1.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4517    3.4879    2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4168    2.2013    1.3747 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3214    1.9530    2.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930   -1.8357    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101   -2.2200    1.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3595   -2.6728    0.1029 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6020   -1.5933   -0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -1.4514   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -0.2952   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937   -0.0947   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874   -1.0206   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013   -0.7078   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320   -1.5425   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191   -2.9055   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3481   -1.1160   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7648   -1.5128   -0.8023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5816   -2.3307    0.2058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4286   -1.7427    1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1823   -2.5239    2.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8775   -2.3469   -0.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9719   -1.8167   -1.4830 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4268   -0.4332   -1.3549 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2853    0.5652   -2.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8373    1.6922   -1.7599 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3522    1.4298   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0212    2.2349    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2811    3.5908    0.1227 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0819    3.9709   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7402    4.6050    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4047    1.6405    1.5425 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1552    0.3486    1.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5081   -0.4090    0.8872 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0819    0.0996   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5682   -1.7636   -2.0534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2539   -3.0125   -2.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207   -2.1529    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -2.3564    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907   -3.0252   -0.9209 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1080   -2.4212   -2.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7165   -2.4906   -0.4553 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2593   -1.5986   -1.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.2913    3.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559    1.4975    2.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    0.8188    4.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492   -0.8761    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8339   -1.1759    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4178    0.1847    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0421    2.8122   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5679   -0.1809   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2182    0.4769   -2.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872    1.0995   -3.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006    0.5947   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5725    0.8316   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1146    1.8500   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9533    0.5656   -1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8631    3.5369    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2108    3.3870    2.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8810    3.9359    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6890    4.2109    2.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7433    3.0916    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9113    2.6828    3.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009   -3.5142    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458    0.4296   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318    0.8068   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3049    0.3052    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -3.0272   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344   -3.6038   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -3.2389   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2453   -2.9640   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8212   -0.4341   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1759   -3.3600    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3878   -1.7830    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8162   -0.7066    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8873   -3.4704    2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6763   -2.3527   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8049    0.5060   -3.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4247    3.8593   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9229    3.2389   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4897    5.0085   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8896    5.0713    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4855    5.3833    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3365    4.1533    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4895   -0.0871    2.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4480   -0.9568   -2.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6440   -2.9844   -3.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -2.8922    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491   -3.2663    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4204   -4.1181   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713   -1.4344   -1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4370   -3.3424   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -1.8272   -2.3222 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
  3 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 42 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 37 50  1  0
 50 51  1  0
 25 52  1  0
 52 53  2  0
 20 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 16  6  1  0
 56 18  1  0
 53 22  1  0
 50 32  1  0
 49 38  1  0
 49 41  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  4 61  1  0
  4 62  1  0
  6 63  1  6
  8 64  1  6
  9 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  1
 12 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  6
 15 73  1  0
 15 74  1  0
 15 75  1  0
 16 76  1  1
 17 77  1  0
 20 78  1  1
 23 79  1  0
 24 80  1  0
 26 81  1  0
 28 82  1  0
 28 83  1  0
 28 84  1  0
 31 85  1  0
 32 86  1  1
 33 87  1  1
 34 88  1  0
 34 89  1  0
 35 90  1  0
 37 91  1  6
 39 92  1  0
 44 93  1  0
 44 94  1  0
 44 95  1  0
 45 96  1  0
 45 97  1  0
 45 98  1  0
 47 99  1  0
 50100  1  6
 51101  1  0
 52102  1  0
 53103  1  0
 54104  1  6
 55105  1  0
 56106  1  1
 57107  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       6.292   0.567   3.417  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.622  -0.484   2.770  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.105  -0.998   1.581  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.445  -0.609   1.131  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.529   0.778   0.947  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.809   1.083   0.544  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.730   1.593  -0.763  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.984   1.801  -1.316  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.176   0.762  -2.407  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.116   1.655  -0.333  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.244   2.245  -0.949  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.234   1.297  -1.167  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.809   2.454   0.902  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.767   2.305   1.891  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.452   3.488   2.149  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.417   2.201   1.375  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.321   1.953   2.745  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.393  -1.836   0.830  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.110  -2.220   1.244  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.360  -2.673   0.103  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.602  -1.593  -0.357  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.235  -1.451  -0.302  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.664  -0.295  -0.842  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.694  -0.095  -0.816  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.587  -1.021  -0.254  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.001  -0.708  -0.247  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.932  -1.543  -0.580  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.619  -2.906  -1.006  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.348  -1.116  -0.531  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.614   0.082  -0.166  0.00  0.00           O+0
HETATM   31  N   UNK     0      -6.405  -1.993  -0.873  0.00  0.00           N+0
HETATM   32  C   UNK     0      -7.765  -1.513  -0.802  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.582  -2.331   0.206  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.429  -1.743   1.597  0.00  0.00           C+0
HETATM   35  O   UNK     0      -9.182  -2.524   2.470  0.00  0.00           O+0
HETATM   36  O   UNK     0      -9.877  -2.347  -0.223  0.00  0.00           O+0
HETATM   37  C   UNK     0      -9.972  -1.817  -1.483  0.00  0.00           C+0
HETATM   38  N   UNK     0     -10.427  -0.433  -1.355  0.00  0.00           N+0
HETATM   39  C   UNK     0     -10.285   0.565  -2.243  0.00  0.00           C+0
HETATM   40  N   UNK     0     -10.837   1.692  -1.760  0.00  0.00           N+0
HETATM   41  C   UNK     0     -11.352   1.430  -0.530  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.021   2.235   0.389  0.00  0.00           C+0
HETATM   43  N   UNK     0     -12.281   3.591   0.123  0.00  0.00           N+0
HETATM   44  C   UNK     0     -13.082   3.971  -1.011  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.740   4.605   0.991  0.00  0.00           C+0
HETATM   46  N   UNK     0     -12.405   1.641   1.543  0.00  0.00           N+0
HETATM   47  C   UNK     0     -12.155   0.349   1.788  0.00  0.00           C+0
HETATM   48  N   UNK     0     -11.508  -0.409   0.887  0.00  0.00           N+0
HETATM   49  C   UNK     0     -11.082   0.100  -0.304  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.568  -1.764  -2.053  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.254  -3.013  -2.543  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.021  -2.153   0.275  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.365  -2.356   0.247  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.391  -3.025  -0.921  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.108  -2.421  -2.162  0.00  0.00           O+0
HETATM   56  C   UNK     0       5.716  -2.491  -0.455  0.00  0.00           C+0
HETATM   57  O   UNK     0       6.259  -1.599  -1.387  0.00  0.00           O+0
HETATM   58  H   UNK     0       7.330   0.291   3.687  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.356   1.498   2.835  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.686   0.819   4.333  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.149  -0.876   1.977  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.834  -1.176   0.270  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.418   0.185   0.481  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.042   2.812  -1.806  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.568  -0.181  -1.936  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.218   0.477  -2.877  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.887   1.099  -3.189  0.00  0.00           H+0
HETATM   68  H   UNK     0      11.301   0.595  -0.177  0.00  0.00           H+0
HETATM   69  H   UNK     0      13.572   0.832  -0.230  0.00  0.00           H+0
HETATM   70  H   UNK     0      14.115   1.850  -1.566  0.00  0.00           H+0
HETATM   71  H   UNK     0      12.953   0.566  -1.950  0.00  0.00           H+0
HETATM   72  H   UNK     0      10.863   3.537   0.580  0.00  0.00           H+0
HETATM   73  H   UNK     0      13.211   3.387   2.925  0.00  0.00           H+0
HETATM   74  H   UNK     0      12.881   3.936   1.234  0.00  0.00           H+0
HETATM   75  H   UNK     0      11.689   4.211   2.515  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.743   3.092   1.196  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.911   2.683   3.243  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.701  -3.514   0.408  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.346   0.430  -1.282  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.132   0.807  -1.239  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.305   0.305   0.063  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.576  -3.027  -1.416  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.734  -3.604  -0.161  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.359  -3.239  -1.773  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.245  -2.964  -1.169  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.821  -0.434  -0.536  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.176  -3.360   0.166  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.388  -1.783   1.946  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.816  -0.707   1.633  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.887  -3.470   2.440  0.00  0.00           H+0
HETATM   91  H   UNK     0     -10.676  -2.353  -2.146  0.00  0.00           H+0
HETATM   92  H   UNK     0      -9.805   0.506  -3.209  0.00  0.00           H+0
HETATM   93  H   UNK     0     -12.425   3.859  -1.919  0.00  0.00           H+0
HETATM   94  H   UNK     0     -13.923   3.239  -1.166  0.00  0.00           H+0
HETATM   95  H   UNK     0     -13.490   5.008  -0.930  0.00  0.00           H+0
HETATM   96  H   UNK     0     -10.890   5.071   0.421  0.00  0.00           H+0
HETATM   97  H   UNK     0     -12.486   5.383   1.192  0.00  0.00           H+0
HETATM   98  H   UNK     0     -11.336   4.153   1.938  0.00  0.00           H+0
HETATM   99  H   UNK     0     -12.489  -0.087   2.744  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.448  -0.957  -2.804  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.644  -2.984  -3.323  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.666  -2.892   0.734  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.749  -3.266   0.680  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.420  -4.118  -1.111  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.071  -1.434  -1.968  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.437  -3.342  -0.266  0.00  0.00           H+0
HETATM  107  H   UNK     0       6.038  -1.827  -2.322  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   61   62                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   16   63                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10   64                                             
CONECT    9    8   65   66   67                                             
CONECT   10    8   11   13   68                                             
CONECT   11   10   12                                                       
CONECT   12   11   69   70   71                                             
CONECT   13   10   14   16   72                                             
CONECT   14   13   15                                                       
CONECT   15   14   73   74   75                                             
CONECT   16   13   17    6   76                                             
CONECT   17   16   77                                                       
CONECT   18    3   19   56                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   54   78                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   53                                                  
CONECT   23   22   24   79                                                  
CONECT   24   23   25   80                                                  
CONECT   25   24   26   52                                                  
CONECT   26   25   27   81                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   82   83   84                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   85                                                  
CONECT   32   31   33   50   86                                             
CONECT   33   32   34   36   87                                             
CONECT   34   33   35   88   89                                             
CONECT   35   34   90                                                       
CONECT   36   33   37                                                       
CONECT   37   36   38   50   91                                             
CONECT   38   37   39   49                                                  
CONECT   39   38   40   92                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   49                                                  
CONECT   42   41   43   46                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43   93   94   95                                             
CONECT   45   43   96   97   98                                             
CONECT   46   42   47                                                       
CONECT   47   46   48   99                                                  
CONECT   48   47   49                                                       
CONECT   49   48   38   41                                                  
CONECT   50   37   51   32  100                                             
CONECT   51   50  101                                                       
CONECT   52   25   53  102                                                  
CONECT   53   52   22  103                                                  
CONECT   54   20   55   56  104                                             
CONECT   55   54  105                                                       
CONECT   56   54   57   18  106                                             
CONECT   57   56  107                                                       
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    6                                                            
CONECT   64    8                                                            
CONECT   65    9                                                            
CONECT   66    9                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   12                                                            
CONECT   70   12                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   15                                                            
CONECT   74   15                                                            
CONECT   75   15                                                            
CONECT   76   16                                                            
CONECT   77   17                                                            
CONECT   78   20                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   26                                                            
CONECT   82   28                                                            
CONECT   83   28                                                            
CONECT   84   28                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   37                                                            
CONECT   92   39                                                            
CONECT   93   44                                                            
CONECT   94   44                                                            
CONECT   95   44                                                            
CONECT   96   45                                                            
CONECT   97   45                                                            
CONECT   98   45                                                            
CONECT   99   47                                                            
CONECT  100   50                                                            
CONECT  101   51                                                            
CONECT  102   52                                                            
CONECT  103   53                                                            
CONECT  104   54                                                            
CONECT  105   55                                                            
CONECT  106   56                                                            
CONECT  107   57                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  224    0
END

RDKit          3D

107112  0  0  0  0  0  0  0  0999 V2000
    6.2920    0.5667    3.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220   -0.4836    2.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049   -0.9978    1.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4446   -0.6087    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5290    0.7783    0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8085    1.0833    0.5444 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7299    1.5931   -0.7628 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9837    1.8012   -1.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1761    0.7624   -2.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1162    1.6549   -0.3325 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2439    2.2449   -0.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2341    1.2973   -1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8087    2.4538    0.9017 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7674    2.3046    1.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4517    3.4879    2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4168    2.2013    1.3747 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3214    1.9530    2.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930   -1.8357    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101   -2.2200    1.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3595   -2.6728    0.1029 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6020   -1.5933   -0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E)-3-(4-{[(2R,3S,4R,5Z)-3,4-dihydroxy-5-(2-{[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-1-methoxyethylidene)oxolan-2-yl]oxy}phenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-methylprop-2-enimidate	Generator

Chemical Formula

C₃₇H₅₀N₆O₁₄

Average Mass

802.8350 Da

Monoisotopic Mass

802.33850 Da

IUPAC Name

(2E)-3-(4-{[(2R,3S,4R,5Z)-3,4-dihydroxy-5-(2-{[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-1-methoxyethylidene)oxolan-2-yl]oxy}phenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-methylprop-2-enamide

Traditional Name

(2E)-3-(4-{[(2R,3S,4R,5Z)-3,4-dihydroxy-5-(2-{[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-1-methoxyethylidene)oxolan-2-yl]oxy}phenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-methylprop-2-enamide

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@@H](C)O[C@H](OC\C(OC)=C2\O[C@@H](OC3=CC=C(\C=C(/C)C(=O)N[C@@H]4[C@@H](CO)O[C@H]([C@@H]4O)N4C=NC5=C4N=CN=C5N(C)C)C=C3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OC

InChI Identifier

InChI=1S/C37H50N6O14/c1-17(34(49)41-23-21(13-44)56-35(25(23)45)43-16-40-24-32(42(3)4)38-15-39-33(24)43)12-19-8-10-20(11-9-19)55-37-27(47)26(46)30(57-37)22(50-5)14-53-36-28(48)31(52-7)29(51-6)18(2)54-36/h8-12,15-16,18,21,23,25-29,31,35-37,44-48H,13-14H2,1-7H3,(H,41,49)/b17-12+,30-22-/t18-,21-,23-,25-,26-,27+,28+,29-,31-,35-,36+,37-/m1/s1

InChI Key

HELPZWNRUYNCJQ-KLBOBXLXSA-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	NPAtlas	4019309

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	0.95	ALOGPS
logP	-0.67	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	3.63	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	250.93 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	200.23 m³·mol⁻¹	ChemAxon
Polarizability	83.9 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA024862

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145720665

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kirst HA, Dorman DE, Occolowitz JL, Jones ND, Paschal JW, Hamill RL, Szymanski EF: The structure of A201A, a novel nucleoside antibiotic. J Antibiot (Tokyo). 1985 May;38(5):575-86. doi: 10.7164/antibiotics.38.575. [PubMed:4019309 ]

Showing NP-Card for A201A (NP0021322)

MOL for NP0021322 (A201A)

3D MOL for NP0021322 (A201A)

3D SDF for NP0021322 (A201A)

3D-SDF for NP0021322 (A201A)

PDB for NP0021322 (A201A)

3D PDB for NP0021322 (A201A)

SMILES for NP0021322 (A201A)

INCHI for NP0021322 (A201A)

Structure for NP0021322 (A201A)

3D Structure for NP0021322 (A201A)