NP-MRD: Showing NP-Card for N-Methyl anthraniloyl-CoA (NP0083371)

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Record Information

Version

2.0

Created at

2022-04-29 04:26:31 UTC

Updated at

2022-04-29 04:26:31 UTC

NP-MRD ID

NP0083371

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-Methyl anthraniloyl-CoA

Description

N-Methyl anthraniloyl-CoA is found in Ruta graveolens . Based on a literature review very few articles have been published on (2R)-4-({[({[(3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[2-(methylamino)benzoylsulfanyl]ethyl}carboximidato)ethyl]butanecarboximidate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206262D          

 58 61  0  0  1  0            999 V2000
    5.6893  -16.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6893  -15.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038  -14.8731    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182  -15.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8327  -14.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472  -15.2856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2616  -14.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9761  -15.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6906  -14.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4051  -15.2856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1195  -14.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8340  -15.2856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8340  -16.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5485  -14.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1360  -14.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9610  -15.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629  -14.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9774  -14.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6919  -14.4606    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.4064  -14.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1208  -14.4606    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.8353  -14.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5498  -14.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2642  -14.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0179  -14.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1894  -13.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9741  -13.4756    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.2290  -14.2602    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.7191  -12.6910    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.7587  -13.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5699  -15.1506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3904  -15.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1574  -15.8651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4930  -16.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3000  -16.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9674  -16.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7211  -16.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8073  -17.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1399  -17.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2261  -18.7668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3862  -17.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6325  -17.9463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0805  -17.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3505  -15.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5333  -13.7461    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.7083  -15.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2794  -13.7461    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.1044  -15.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1195  -14.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2616  -14.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748  -14.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603  -15.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459  -14.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459  -14.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603  -13.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748  -14.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6893  -13.6356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038  -14.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 35 41  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 34 43  1  0  0  0  0
 33 44  1  0  0  0  0
 24 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  2  0  0  0  0
 19 47  1  0  0  0  0
 19 48  2  0  0  0  0
 11 49  2  0  0  0  0
  7 50  2  0  0  0  0
  2 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 51 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  CHG  4  28  -1  29  -1  45  -1  47  -1
M  END

     RDKit          3D

 97100  0  0  0  0  0  0  0  0999 V2000
   13.5007    0.8512   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0427    0.8351   -0.7272 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803    1.4347    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0010    2.0401    1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3938    2.6519    2.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0160    2.6697    2.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3043    2.0811    1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9148    1.4515    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1137    0.8518   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5490    0.2899   -1.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200    0.9152   -0.4967 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5425    0.1052   -1.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9009   -1.3810   -1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4254   -2.0677   -0.7886 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973   -2.1797   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -1.6154   -1.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5737   -2.8896    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -3.7376    0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865   -3.3654    0.3774 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -3.2094   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037   -3.4670   -1.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356   -2.8121   -1.4756 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4495   -2.3798   -2.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -1.9290   -0.6435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9028   -2.5926    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.5257   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646   -0.6366   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    0.0974    0.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    1.5741    1.0106 P   0  0  2  0  0  5  0  0  0  0  0  0
    0.8256    2.1704   -0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    1.4562    2.4785 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.3752    2.6559    1.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655    1.7935    1.8055 P   0  0  1  0  0  5  0  0  0  0  0  0
   -2.3764    0.3102    1.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571    2.3294    3.3419 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.0259    1.9547    0.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8196    0.8229    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9584    0.9070   -0.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7679    1.9760    0.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9233    1.4562    0.5654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0223    2.3273    0.6675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0179    3.5973    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2761    4.1038    1.0397 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0952    3.1412    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4650    3.1416    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2683    4.2820    0.6674 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0041    1.9710   -0.0128 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2527    0.8806   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9226    0.9003   -0.0493 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3259    2.0224    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1904    0.2578   -0.3473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4921    0.6559   -1.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7983   -0.3368   -0.3064 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.1484   -2.8021   -0.5659 P   0  0  1  0  0  5  0  0  0  0  0  0
   -5.8129   -2.7097    0.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5219   -3.7803   -0.6888 O   0  0  0  0  0  1  0  0  0  0  0  0
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   13.8429    0.3095    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9441    0.2819   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9262    1.8625   -0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6407    0.3702   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0761    2.0238    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9798    3.1161    3.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4761    3.1471    3.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    2.0804    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630    0.2825   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0644    0.5427   -2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5529   -1.8559   -2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0096   -1.4657   -1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705   -2.5150   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976   -2.1403    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -3.5661    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -4.2475    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4419   -3.1919    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4198   -2.4279   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1970    4.2276    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8453    5.2102    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2902    4.1624    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7628   -0.0276   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9407   -0.3858    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6533    0.7841   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6896   -0.7923    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  1
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 31  1  1
 29 30  2  0
 29 32  1  0
 32 33  1  0
 33 35  1  1
 33 34  2  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 57  1  1
 55 58  1  0
 55 56  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 50  2  0
 50 49  1  0
 49 48  2  0
 48 47  1  0
 47 45  2  0
 45 46  1  0
  8  3  1  0
 53 38  1  0
 50 41  1  0
 45 44  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
  4 63  1  0
  5 64  1  0
  6 65  1  0
  7 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  0
 17 72  1  0
 17 73  1  0
 18 74  1  0
 18 75  1  0
 19 76  1  0
 22 77  1  6
 23 78  1  0
 25 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 27 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  6
 40 90  1  1
 51 95  1  1
 52 96  1  0
 53 97  1  1
 42 91  1  0
 48 94  1  0
 46 92  1  0
 46 93  1  0
M  CHG  4  31  -1  35  -1  57  -1  58  -1
M  END


  Mrv1652304292206262D          

 58 61  0  0  1  0            999 V2000
    5.6893  -16.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6893  -15.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038  -14.8731    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182  -15.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8327  -14.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472  -15.2856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2616  -14.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9761  -15.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6906  -14.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4051  -15.2856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1195  -14.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8340  -15.2856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8340  -16.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5485  -14.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1360  -14.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9610  -15.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629  -14.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9774  -14.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6919  -14.4606    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.4064  -14.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1208  -14.4606    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.8353  -14.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5498  -14.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2642  -14.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0179  -14.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1894  -13.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9741  -13.4756    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.2290  -14.2602    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.7191  -12.6910    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.7587  -13.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5699  -15.1506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3904  -15.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1574  -15.8651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4930  -16.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3000  -16.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9674  -16.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7211  -16.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8073  -17.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1399  -17.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2261  -18.7668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3862  -17.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6325  -17.9463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0805  -17.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3505  -15.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5333  -13.7461    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.7083  -15.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2794  -13.7461    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.1044  -15.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1195  -14.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2616  -14.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748  -14.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603  -15.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459  -14.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459  -14.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603  -13.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748  -14.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6893  -13.6356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038  -14.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 35 41  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 34 43  1  0  0  0  0
 33 44  1  0  0  0  0
 24 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  2  0  0  0  0
 19 47  1  0  0  0  0
 19 48  2  0  0  0  0
 11 49  2  0  0  0  0
  7 50  2  0  0  0  0
  2 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 51 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  CHG  4  28  -1  29  -1  45  -1  47  -1
M  END
> <DATABASE_ID>
NP0083371

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC1=CC=CC=C1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1O[C@H]([C@@H](O)[C@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/p-4/t18?,21-,22-,23-,27+/m0/s1

> <INCHI_KEY>
DYCZFHXLKCLDQL-FBVZXQLASA-J

> <FORMULA>
C29H39N8O17P3S

> <MOLECULAR_WEIGHT>
896.65

> <EXACT_MASS>
896.138868315

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
81.13719893511471

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl {[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[2-(methylamino)benzoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl phosphono]oxy}phosphonate

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
-4.2466090723724275

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.5634790335874307

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8133654185881696

> <JCHEM_PKA_STRONGEST_BASIC>
4.0215740116359555

> <JCHEM_POLAR_SURFACE_AREA>
386.97999999999996

> <JCHEM_REFRACTIVITY>
198.58549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl [(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[2-(methylamino)benzoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl phosphono]oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      10.620 -30.073   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.620 -28.533   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      11.954 -27.763   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0      13.287 -28.533   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.621 -27.763   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      15.955 -28.533   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      17.288 -27.763   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.622 -28.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.956 -27.763   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      21.289 -28.533   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      22.623 -27.763   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.957 -28.533   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      23.957 -30.073   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      25.290 -27.763   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.520 -26.429   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.060 -29.097   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.624 -26.993   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      27.958 -27.763   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0      29.292 -26.993   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      30.625 -26.223   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      31.959 -26.993   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      33.293 -27.763   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      34.626 -26.993   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.960 -27.763   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.367 -27.137   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      37.687 -25.630   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      39.152 -25.154   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0      39.627 -26.619   0.000  0.00  0.00           O-1
HETATM   29  O   UNK     0      38.676 -23.690   0.000  0.00  0.00           O-1
HETATM   30  O   UNK     0      40.616 -24.679   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      38.397 -28.281   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      39.929 -28.120   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      37.627 -29.615   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      38.254 -31.022   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      39.760 -31.342   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      41.006 -30.437   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      42.413 -31.063   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      42.574 -32.595   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      41.328 -33.500   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      41.489 -35.031   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      39.921 -32.873   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      38.514 -33.500   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      37.484 -32.355   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      36.121 -29.295   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      32.729 -25.659   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0      31.189 -28.327   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      28.522 -25.659   0.000  0.00  0.00           O-1
HETATM   48  O   UNK     0      30.062 -28.327   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      22.623 -26.223   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      17.288 -26.223   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.286 -27.763   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.953 -28.533   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.619 -27.763   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.619 -26.223   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.953 -25.453   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.286 -26.223   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      10.620 -25.453   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      11.954 -26.223   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   51                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   50                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   49                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   47   48                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   45   46                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   44                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   25   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   44                                                  
CONECT   34   33   35   43                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   35   39   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   34                                                       
CONECT   44   33   24                                                       
CONECT   45   21                                                            
CONECT   46   21                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   11                                                            
CONECT   50    7                                                            
CONECT   51    2   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   51   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

View in JSmol

Synonyms

Value	Source
(2R)-4-({[({[(3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[2-(methylamino)benzoylsulfanyl]ethyl}carboximidato)ethyl]butanecarboximidic acid	Generator
(2R)-4-({[({[(3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[2-(methylamino)benzoylsulphanyl]ethyl}carboximidato)ethyl]butanecarboximidate	Generator
(2R)-4-({[({[(3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[2-(methylamino)benzoylsulphanyl]ethyl}carboximidato)ethyl]butanecarboximidic acid	Generator

Chemical Formula

C₂₉H₃₉N₈O₁₇P₃S

Average Mass

896.6500 Da

Monoisotopic Mass

896.13887 Da

IUPAC Name

[(3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl {[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[2-(methylamino)benzoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl phosphono]oxy}phosphonate

Traditional Name

[(3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl [(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[2-(methylamino)benzoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl phosphono]oxyphosphonate

CAS Registry Number

Not Available

SMILES

CNC1=CC=CC=C1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1O[C@H]([C@@H](O)[C@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/p-4/t18?,21-,22-,23-,27+/m0/s1

InChI Key

DYCZFHXLKCLDQL-FBVZXQLASA-J

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
Ruta graveolens	Plant	KNApSAcK

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	0.57	ALOGPS
logP	-4.2	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.81	ChemAxon
pKa (Strongest Basic)	4.02	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	386.98 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	198.59 m³·mol⁻¹	ChemAxon
Polarizability	81.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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

163184284

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for N-Methyl anthraniloyl-CoA (NP0083371)

MOL for NP0083371 (N-Methyl anthraniloyl-CoA)

3D MOL for NP0083371 (N-Methyl anthraniloyl-CoA)

3D SDF for NP0083371 (N-Methyl anthraniloyl-CoA)

3D-SDF for NP0083371 (N-Methyl anthraniloyl-CoA)

PDB for NP0083371 (N-Methyl anthraniloyl-CoA)

3D PDB for NP0083371 (N-Methyl anthraniloyl-CoA)

SMILES for NP0083371 (N-Methyl anthraniloyl-CoA)

INCHI for NP0083371 (N-Methyl anthraniloyl-CoA)

Structure for NP0083371 (N-Methyl anthraniloyl-CoA)

3D Structure for NP0083371 (N-Methyl anthraniloyl-CoA)