NP-MRD: Showing NP-Card for Arylomycin A1 (NP0004289)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 01:47:52 UTC

Updated at

2021-07-15 16:48:46 UTC

NP-MRD ID

NP0004289

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arylomycin A1

Provided By

NPAtlas

Description

Arylomycin A1 is found in Streptomyces sp. Tu 6075 and Streptomyces sp. Tue 6075. Based on a literature review very few articles have been published on (11S)-14-(2-{[(2R)-2-{[(2R)-2-(N,9-dimethyldecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene]amino}-N-methylacetamido)-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]Icosa-1(18),2,4,6(20),9,12,15(19),16-octaene-8-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117513D          

116118  0  0  0  0            999 V2000
   12.3148   -2.9038   -2.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5028   -1.6362   -2.5443 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7012   -1.4590   -3.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5791   -1.8188   -1.3334 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7701   -0.5744   -1.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8118   -0.7148    0.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6191   -0.9829    1.2440 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9822   -1.1219    2.5658 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2783   -0.0065    3.1943 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0781    0.6124    2.5839 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9303   -0.3158    2.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -1.5525    2.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117    0.2125    2.1163 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.7102    2.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    1.6102    1.9147 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8284    2.1753    3.2281 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6063    1.5847    3.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    2.0754    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876    2.6975   -0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    1.9153    0.5963 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    2.4038   -0.5455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1209    3.8400   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714    1.6152   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    0.5008   -0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    2.0370   -1.7491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    1.3457   -2.0680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8753    1.1075   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518    0.3656   -1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983    1.5424    0.2057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    2.4689    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321    1.0767    1.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0039   -0.3841    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751   -0.8007    1.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -1.4011    1.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812   -2.1059    0.3518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2312   -3.3774   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0860   -2.5851    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6516   -3.2657    2.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4633   -2.5126    0.9556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4695   -3.1092    0.1070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0734   -3.4197   -1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9494   -3.1196   -1.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8799   -4.0630   -2.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7993   -2.2546    0.1181 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4373   -0.8853   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5121   -0.9073   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8262    0.0296   -2.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0632    0.9732   -1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4192    1.8181   -2.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9891    1.0008   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7045    0.0667    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7192    1.7568   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6698    1.1007    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288    1.6638    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2570    2.8605   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2607    3.5359   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5154    2.9442   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5639    3.6138   -1.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9905   -2.8792   -3.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9531   -3.0387   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6255   -3.7507   -2.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1189   -0.7445   -2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6893   -1.9342   -3.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2554   -1.9559   -4.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -0.3753   -4.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2901   -1.9414   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9778   -2.7286   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4793    0.2595   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1459   -0.3478   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910   -1.6284   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2023    0.1823    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5251   -0.2950    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1239   -1.9961    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989   -2.0285    2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8236   -1.4724    3.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846    0.8155    3.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9130   -0.3991    4.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2272    1.2076    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118    1.3889    3.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -0.5886    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661   -0.6620    2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -1.7689    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596    2.1020    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    2.0751    4.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    3.2703    3.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    1.2232    4.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589    1.4200    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454    2.5762   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    4.5062   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    3.8480    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133    4.1849   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    2.9680   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862    0.3171   -2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    1.7737   -3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    2.0083    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    3.2186    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710    3.0132    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264    1.5364    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923   -1.8393    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1611   -1.4140   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9167   -4.2018   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1453   -3.1984   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958   -3.5188    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8609   -1.8372    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8009   -4.0473    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7957   -4.4002   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4753   -2.7224   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1908   -2.4315    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1178   -1.6453   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8936    0.0170   -3.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4601    1.8122   -3.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8014    0.1964    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8908    0.2339    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399    3.3227   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0939    4.4653   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5118    3.2857   -1.1711 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
  2  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  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
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 54 31  1  0  0  0  0
 51 45  2  0  0  0  0
 57 52  2  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  2 62  1  1  0  0  0
  3 63  1  0  0  0  0
  3 64  1  0  0  0  0
  3 65  1  0  0  0  0
  4 66  1  0  0  0  0
  4 67  1  0  0  0  0
  5 68  1  0  0  0  0
  5 69  1  0  0  0  0
  6 70  1  0  0  0  0
  6 71  1  0  0  0  0
  7 72  1  0  0  0  0
  7 73  1  0  0  0  0
  8 74  1  0  0  0  0
  8 75  1  0  0  0  0
  9 76  1  0  0  0  0
  9 77  1  0  0  0  0
 10 78  1  0  0  0  0
 10 79  1  0  0  0  0
 14 80  1  0  0  0  0
 14 81  1  0  0  0  0
 14 82  1  0  0  0  0
 15 83  1  6  0  0  0
 16 84  1  0  0  0  0
 16 85  1  0  0  0  0
 17 86  1  0  0  0  0
 20 87  1  0  0  0  0
 21 88  1  6  0  0  0
 22 89  1  0  0  0  0
 22 90  1  0  0  0  0
 22 91  1  0  0  0  0
 25 92  1  0  0  0  0
 26 93  1  0  0  0  0
 26 94  1  0  0  0  0
 30 95  1  0  0  0  0
 30 96  1  0  0  0  0
 30 97  1  0  0  0  0
 31 98  1  1  0  0  0
 34 99  1  0  0  0  0
 35100  1  6  0  0  0
 36101  1  0  0  0  0
 36102  1  0  0  0  0
 36103  1  0  0  0  0
 39104  1  0  0  0  0
 40105  1  1  0  0  0
 43106  1  0  0  0  0
 44107  1  0  0  0  0
 44108  1  0  0  0  0
 46109  1  0  0  0  0
 47110  1  0  0  0  0
 49111  1  0  0  0  0
 51112  1  0  0  0  0
 53113  1  0  0  0  0
 55114  1  0  0  0  0
 56115  1  0  0  0  0
 58116  1  0  0  0  0
M  END

     RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
   12.3148   -2.9038   -2.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5028   -1.6362   -2.5443 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7012   -1.4590   -3.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5791   -1.8188   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7701   -0.5744   -1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8118   -0.7148    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6191   -0.9829    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9822   -1.1219    2.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2783   -0.0065    3.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0781    0.6124    2.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303   -0.3158    2.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -1.5525    2.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117    0.2125    2.1163 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.7102    2.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    1.6102    1.9147 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8284    2.1753    3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063    1.5847    3.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    2.0754    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876    2.6975   -0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    1.9153    0.5963 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    2.4038   -0.5455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1209    3.8400   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714    1.6152   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    0.5008   -0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    2.0370   -1.7491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    1.3457   -2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753    1.1075   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518    0.3656   -1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983    1.5424    0.2057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    2.4689    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321    1.0767    1.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0039   -0.3841    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751   -0.8007    1.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -1.4011    1.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812   -2.1059    0.3518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2312   -3.3774   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0860   -2.5851    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6516   -3.2657    2.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4633   -2.5126    0.9556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4695   -3.1092    0.1070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0734   -3.4197   -1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9494   -3.1196   -1.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8799   -4.0630   -2.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7993   -2.2546    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4373   -0.8853   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5121   -0.9073   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8262    0.0296   -2.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0632    0.9732   -1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4192    1.8181   -2.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9891    1.0008   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7045    0.0667    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7192    1.7568   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6698    1.1007    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288    1.6638    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2570    2.8605   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2607    3.5359   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5154    2.9442   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5639    3.6138   -1.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9905   -2.8792   -3.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9531   -3.0387   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6255   -3.7507   -2.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1189   -0.7445   -2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6893   -1.9342   -3.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2554   -1.9559   -4.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -0.3753   -4.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2901   -1.9414   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9778   -2.7286   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4793    0.2595   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1459   -0.3478   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910   -1.6284   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2023    0.1823    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5251   -0.2950    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1239   -1.9961    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989   -2.0285    2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8236   -1.4724    3.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846    0.8155    3.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9130   -0.3991    4.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2272    1.2076    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118    1.3889    3.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -0.5886    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661   -0.6620    2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -1.7689    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596    2.1020    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    2.0751    4.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    3.2703    3.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    1.2232    4.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589    1.4200    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454    2.5762   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    4.5062   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    3.8480    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133    4.1849   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    2.9680   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862    0.3171   -2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    1.7737   -3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    2.0083    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    3.2186    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710    3.0132    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264    1.5364    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923   -1.8393    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1611   -1.4140   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9167   -4.2018   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1453   -3.1984   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958   -3.5188    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8609   -1.8372    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8009   -4.0473    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7957   -4.4002   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4753   -2.7224   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1908   -2.4315    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1178   -1.6453   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8936    0.0170   -3.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4601    1.8122   -3.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8014    0.1964    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8908    0.2339    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399    3.3227   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0939    4.4653   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5118    3.2857   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 54 31  1  0
 51 45  2  0
 57 52  2  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  1
  3 63  1  0
  3 64  1  0
  3 65  1  0
  4 66  1  0
  4 67  1  0
  5 68  1  0
  5 69  1  0
  6 70  1  0
  6 71  1  0
  7 72  1  0
  7 73  1  0
  8 74  1  0
  8 75  1  0
  9 76  1  0
  9 77  1  0
 10 78  1  0
 10 79  1  0
 14 80  1  0
 14 81  1  0
 14 82  1  0
 15 83  1  6
 16 84  1  0
 16 85  1  0
 17 86  1  0
 20 87  1  0
 21 88  1  6
 22 89  1  0
 22 90  1  0
 22 91  1  0
 25 92  1  0
 26 93  1  0
 26 94  1  0
 30 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  1
 34 99  1  0
 35100  1  6
 36101  1  0
 36102  1  0
 36103  1  0
 39104  1  0
 40105  1  1
 43106  1  0
 44107  1  0
 44108  1  0
 46109  1  0
 47110  1  0
 49111  1  0
 51112  1  0
 53113  1  0
 55114  1  0
 56115  1  0
 58116  1  0
M  END


  Mrv1652307012117513D          

116118  0  0  0  0            999 V2000
   12.3148   -2.9038   -2.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5028   -1.6362   -2.5443 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7012   -1.4590   -3.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5791   -1.8188   -1.3334 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7701   -0.5744   -1.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8118   -0.7148    0.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6191   -0.9829    1.2440 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9822   -1.1219    2.5658 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2783   -0.0065    3.1943 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0781    0.6124    2.5839 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9303   -0.3158    2.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -1.5525    2.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117    0.2125    2.1163 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.7102    2.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    1.6102    1.9147 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8284    2.1753    3.2281 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6063    1.5847    3.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    2.0754    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876    2.6975   -0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    1.9153    0.5963 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    2.4038   -0.5455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1209    3.8400   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714    1.6152   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    0.5008   -0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    2.0370   -1.7491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    1.3457   -2.0680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8753    1.1075   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518    0.3656   -1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983    1.5424    0.2057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    2.4689    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321    1.0767    1.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0039   -0.3841    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751   -0.8007    1.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -1.4011    1.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812   -2.1059    0.3518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2312   -3.3774   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0860   -2.5851    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6516   -3.2657    2.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4633   -2.5126    0.9556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4695   -3.1092    0.1070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0734   -3.4197   -1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9494   -3.1196   -1.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8799   -4.0630   -2.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7993   -2.2546    0.1181 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4373   -0.8853   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5121   -0.9073   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8262    0.0296   -2.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0632    0.9732   -1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4192    1.8181   -2.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9891    1.0008   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7045    0.0667    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7192    1.7568   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6698    1.1007    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288    1.6638    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2570    2.8605   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2607    3.5359   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5154    2.9442   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5639    3.6138   -1.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9905   -2.8792   -3.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9531   -3.0387   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6255   -3.7507   -2.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1189   -0.7445   -2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6893   -1.9342   -3.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2554   -1.9559   -4.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -0.3753   -4.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2901   -1.9414   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9778   -2.7286   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4793    0.2595   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1459   -0.3478   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910   -1.6284   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2023    0.1823    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5251   -0.2950    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1239   -1.9961    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989   -2.0285    2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8236   -1.4724    3.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846    0.8155    3.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9130   -0.3991    4.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2272    1.2076    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118    1.3889    3.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -0.5886    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661   -0.6620    2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -1.7689    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596    2.1020    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    2.0751    4.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    3.2703    3.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    1.2232    4.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589    1.4200    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454    2.5762   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    4.5062   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    3.8480    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133    4.1849   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    2.9680   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862    0.3171   -2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    1.7737   -3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    2.0083    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    3.2186    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710    3.0132    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264    1.5364    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923   -1.8393    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1611   -1.4140   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9167   -4.2018   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1453   -3.1984   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958   -3.5188    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8609   -1.8372    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8009   -4.0473    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7957   -4.4002   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4753   -2.7224   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1908   -2.4315    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1178   -1.6453   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8936    0.0170   -3.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4601    1.8122   -3.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8014    0.1964    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8908    0.2339    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399    3.3227   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0939    4.4653   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5118    3.2857   -1.1711 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
  2  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  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
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 54 31  1  0  0  0  0
 51 45  2  0  0  0  0
 57 52  2  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  2 62  1  1  0  0  0
  3 63  1  0  0  0  0
  3 64  1  0  0  0  0
  3 65  1  0  0  0  0
  4 66  1  0  0  0  0
  4 67  1  0  0  0  0
  5 68  1  0  0  0  0
  5 69  1  0  0  0  0
  6 70  1  0  0  0  0
  6 71  1  0  0  0  0
  7 72  1  0  0  0  0
  7 73  1  0  0  0  0
  8 74  1  0  0  0  0
  8 75  1  0  0  0  0
  9 76  1  0  0  0  0
  9 77  1  0  0  0  0
 10 78  1  0  0  0  0
 10 79  1  0  0  0  0
 14 80  1  0  0  0  0
 14 81  1  0  0  0  0
 14 82  1  0  0  0  0
 15 83  1  6  0  0  0
 16 84  1  0  0  0  0
 16 85  1  0  0  0  0
 17 86  1  0  0  0  0
 20 87  1  0  0  0  0
 21 88  1  6  0  0  0
 22 89  1  0  0  0  0
 22 90  1  0  0  0  0
 22 91  1  0  0  0  0
 25 92  1  0  0  0  0
 26 93  1  0  0  0  0
 26 94  1  0  0  0  0
 30 95  1  0  0  0  0
 30 96  1  0  0  0  0
 30 97  1  0  0  0  0
 31 98  1  1  0  0  0
 34 99  1  0  0  0  0
 35100  1  6  0  0  0
 36101  1  0  0  0  0
 36102  1  0  0  0  0
 36103  1  0  0  0  0
 39104  1  0  0  0  0
 40105  1  1  0  0  0
 43106  1  0  0  0  0
 44107  1  0  0  0  0
 44108  1  0  0  0  0
 46109  1  0  0  0  0
 47110  1  0  0  0  0
 49111  1  0  0  0  0
 51112  1  0  0  0  0
 53113  1  0  0  0  0
 55114  1  0  0  0  0
 56115  1  0  0  0  0
 58116  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004289

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H58N6O11/c1-23(2)12-10-8-7-9-11-13-34(51)46(5)31(22-48)39(55)43-24(3)37(53)42-21-35(52)47(6)36-27-15-17-33(50)29(20-27)28-18-26(14-16-32(28)49)19-30(41(57)58)45-38(54)25(4)44-40(36)56/h14-18,20,23-25,30-31,36,48-50H,7-13,19,21-22H2,1-6H3,(H,42,53)(H,43,55)(H,44,56)(H,45,54)(H,57,58)/t24-,25+,30+,31-,36+/m1/s1

> <INCHI_KEY>
LNVQPJGJVYGJKF-SBKIGQFHSA-N

> <FORMULA>
C41H58N6O11

> <MOLECULAR_WEIGHT>
810.946

> <EXACT_MASS>
810.416356712

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
86.59252075727454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,11S,14S)-14-{2-[(2R)-2-[(2R)-2-(N,9-dimethyldecanamido)-3-hydroxypropanamido]propanamido]-N-methylacetamido}-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.5795942553333338

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.677063920800661

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.535352999210764

> <JCHEM_PKA_STRONGEST_BASIC>
-2.847449974310183

> <JCHEM_POLAR_SURFACE_AREA>
255.00999999999996

> <JCHEM_REFRACTIVITY>
212.1768

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S,11S,14S)-14-{2-[(2R)-2-[(2R)-2-(N,9-dimethyldecanamido)-3-hydroxypropanamido]propanamido]-N-methylacetamido}-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
   12.3148   -2.9038   -2.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5028   -1.6362   -2.5443 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7012   -1.4590   -3.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5791   -1.8188   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7701   -0.5744   -1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8118   -0.7148    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6191   -0.9829    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9822   -1.1219    2.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2783   -0.0065    3.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0781    0.6124    2.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303   -0.3158    2.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -1.5525    2.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117    0.2125    2.1163 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.7102    2.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    1.6102    1.9147 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8284    2.1753    3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063    1.5847    3.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    2.0754    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876    2.6975   -0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    1.9153    0.5963 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    2.4038   -0.5455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1209    3.8400   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714    1.6152   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    0.5008   -0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    2.0370   -1.7491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    1.3457   -2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753    1.1075   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518    0.3656   -1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983    1.5424    0.2057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    2.4689    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321    1.0767    1.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0039   -0.3841    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751   -0.8007    1.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -1.4011    1.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812   -2.1059    0.3518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2312   -3.3774   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0860   -2.5851    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6516   -3.2657    2.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4633   -2.5126    0.9556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4695   -3.1092    0.1070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0734   -3.4197   -1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9494   -3.1196   -1.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8799   -4.0630   -2.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7993   -2.2546    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4373   -0.8853   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5121   -0.9073   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8262    0.0296   -2.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0632    0.9732   -1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4192    1.8181   -2.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9891    1.0008   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7045    0.0667    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7192    1.7568   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6698    1.1007    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288    1.6638    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2570    2.8605   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2607    3.5359   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5154    2.9442   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5639    3.6138   -1.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9905   -2.8792   -3.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9531   -3.0387   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6255   -3.7507   -2.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1189   -0.7445   -2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6893   -1.9342   -3.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2554   -1.9559   -4.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -0.3753   -4.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2901   -1.9414   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9778   -2.7286   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4793    0.2595   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1459   -0.3478   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910   -1.6284   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2023    0.1823    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5251   -0.2950    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1239   -1.9961    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989   -2.0285    2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8236   -1.4724    3.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846    0.8155    3.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9130   -0.3991    4.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2272    1.2076    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118    1.3889    3.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -0.5886    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661   -0.6620    2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -1.7689    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596    2.1020    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    2.0751    4.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    3.2703    3.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    1.2232    4.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589    1.4200    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454    2.5762   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    4.5062   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    3.8480    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133    4.1849   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    2.9680   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862    0.3171   -2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    1.7737   -3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    2.0083    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    3.2186    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710    3.0132    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264    1.5364    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923   -1.8393    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1611   -1.4140   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9167   -4.2018   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1453   -3.1984   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958   -3.5188    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8609   -1.8372    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8009   -4.0473    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7957   -4.4002   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4753   -2.7224   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1908   -2.4315    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1178   -1.6453   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8936    0.0170   -3.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4601    1.8122   -3.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8014    0.1964    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8908    0.2339    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399    3.3227   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0939    4.4653   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5118    3.2857   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 54 31  1  0
 51 45  2  0
 57 52  2  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  1
  3 63  1  0
  3 64  1  0
  3 65  1  0
  4 66  1  0
  4 67  1  0
  5 68  1  0
  5 69  1  0
  6 70  1  0
  6 71  1  0
  7 72  1  0
  7 73  1  0
  8 74  1  0
  8 75  1  0
  9 76  1  0
  9 77  1  0
 10 78  1  0
 10 79  1  0
 14 80  1  0
 14 81  1  0
 14 82  1  0
 15 83  1  6
 16 84  1  0
 16 85  1  0
 17 86  1  0
 20 87  1  0
 21 88  1  6
 22 89  1  0
 22 90  1  0
 22 91  1  0
 25 92  1  0
 26 93  1  0
 26 94  1  0
 30 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  1
 34 99  1  0
 35100  1  6
 36101  1  0
 36102  1  0
 36103  1  0
 39104  1  0
 40105  1  1
 43106  1  0
 44107  1  0
 44108  1  0
 46109  1  0
 47110  1  0
 49111  1  0
 51112  1  0
 53113  1  0
 55114  1  0
 56115  1  0
 58116  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      12.315  -2.904  -2.696  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.503  -1.636  -2.544  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.701  -1.459  -3.813  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.579  -1.819  -1.333  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.770  -0.574  -1.153  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.812  -0.715   0.043  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.619  -0.983   1.244  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.982  -1.122   2.566  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.278  -0.007   3.194  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.078   0.612   2.584  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.930  -0.316   2.407  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.044  -1.553   2.504  0.00  0.00           O+0
HETATM   13  N   UNK     0       4.612   0.213   2.116  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.522  -0.710   2.013  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.458   1.610   1.915  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.828   2.175   3.228  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.606   1.585   3.486  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.693   2.075   0.770  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.288   2.697  -0.187  0.00  0.00           O+0
HETATM   20  N   UNK     0       2.303   1.915   0.596  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.561   2.404  -0.546  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.121   3.840  -0.147  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.371   1.615  -0.843  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.210   0.501  -0.276  0.00  0.00           O+0
HETATM   25  N   UNK     0      -0.651   2.037  -1.749  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.840   1.346  -2.068  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.875   1.107  -1.101  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.852   0.366  -1.530  0.00  0.00           O+0
HETATM   29  N   UNK     0      -2.998   1.542   0.206  0.00  0.00           N+0
HETATM   30  C   UNK     0      -2.049   2.469   0.799  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.132   1.077   1.064  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.004  -0.384   1.117  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.775  -0.801   1.072  0.00  0.00           O+0
HETATM   34  N   UNK     0      -4.938  -1.401   1.211  0.00  0.00           N+0
HETATM   35  C   UNK     0      -5.881  -2.106   0.352  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.231  -3.377  -0.194  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.086  -2.585   1.083  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.652  -3.266   2.157  0.00  0.00           O+0
HETATM   39  N   UNK     0      -8.463  -2.513   0.956  0.00  0.00           N+0
HETATM   40  C   UNK     0      -9.470  -3.109   0.107  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.073  -3.420  -1.252  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.949  -3.120  -1.684  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.880  -4.063  -2.181  0.00  0.00           O+0
HETATM   44  C   UNK     0     -10.799  -2.255   0.118  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.437  -0.885  -0.416  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.512  -0.907  -1.808  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.826   0.030  -2.567  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.063   0.973  -1.894  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.419   1.818  -2.775  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.989   1.001  -0.484  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.704   0.067   0.264  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.719   1.757  -0.002  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.670   1.101   0.681  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.429   1.664   0.622  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.257   2.861  -0.077  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.261   3.536  -0.732  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.515   2.944  -0.674  0.00  0.00           C+0
HETATM   58  O   UNK     0      -8.564   3.614  -1.303  0.00  0.00           O+0
HETATM   59  H   UNK     0      12.991  -2.879  -3.571  0.00  0.00           H+0
HETATM   60  H   UNK     0      12.953  -3.039  -1.793  0.00  0.00           H+0
HETATM   61  H   UNK     0      11.626  -3.751  -2.821  0.00  0.00           H+0
HETATM   62  H   UNK     0      12.119  -0.745  -2.365  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.689  -1.934  -3.698  0.00  0.00           H+0
HETATM   64  H   UNK     0      11.255  -1.956  -4.644  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.601  -0.375  -4.090  0.00  0.00           H+0
HETATM   66  H   UNK     0      11.290  -1.941  -0.471  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.978  -2.729  -1.398  0.00  0.00           H+0
HETATM   68  H   UNK     0      10.479   0.260  -0.930  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.146  -0.348  -2.036  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.191  -1.628  -0.216  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.202   0.182   0.007  0.00  0.00           H+0
HETATM   72  H   UNK     0      10.525  -0.295   1.296  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.124  -1.996   1.057  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.299  -2.029   2.552  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.824  -1.472   3.269  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.985   0.816   3.542  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.913  -0.399   4.218  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.227   1.208   1.686  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.712   1.389   3.347  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.989  -0.589   1.045  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.866  -0.662   2.895  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.898  -1.769   1.990  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.460   2.102   1.934  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.529   2.075   4.068  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.649   3.270   3.030  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.552   1.223   4.419  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.759   1.420   1.330  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.245   2.576  -1.402  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.007   4.506  -0.156  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.750   3.848   0.887  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.313   4.185  -0.808  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.487   2.968  -2.221  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.486   0.317  -2.466  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.300   1.774  -3.021  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.267   2.008   1.387  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.684   3.219   0.098  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.671   3.013   1.610  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.926   1.536   2.030  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.992  -1.839   2.213  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.161  -1.414  -0.412  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.917  -4.202  -0.084  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.145  -3.198  -1.310  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.196  -3.519   0.137  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.861  -1.837   1.751  0.00  0.00           H+0
HETATM  105  H   UNK     0      -9.801  -4.047   0.583  0.00  0.00           H+0
HETATM  106  H   UNK     0     -10.796  -4.400  -1.952  0.00  0.00           H+0
HETATM  107  H   UNK     0     -11.475  -2.722  -0.611  0.00  0.00           H+0
HETATM  108  H   UNK     0     -11.191  -2.432   1.075  0.00  0.00           H+0
HETATM  109  H   UNK     0     -11.118  -1.645  -2.359  0.00  0.00           H+0
HETATM  110  H   UNK     0      -9.894   0.017  -3.659  0.00  0.00           H+0
HETATM  111  H   UNK     0      -8.460   1.812  -3.759  0.00  0.00           H+0
HETATM  112  H   UNK     0      -9.801   0.196   1.408  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.891   0.234   1.406  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.240   3.323  -0.127  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.094   4.465  -1.260  0.00  0.00           H+0
HETATM  116  H   UNK     0      -9.512   3.286  -1.171  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3    4   62                                             
CONECT    3    2   63   64   65                                             
CONECT    4    2    5   66   67                                             
CONECT    5    4    6   68   69                                             
CONECT    6    5    7   70   71                                             
CONECT    7    6    8   72   73                                             
CONECT    8    7    9   74   75                                             
CONECT    9    8   10   76   77                                             
CONECT   10    9   11   78   79                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13   80   81   82                                             
CONECT   15   13   16   18   83                                             
CONECT   16   15   17   84   85                                             
CONECT   17   16   86                                                       
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   87                                                  
CONECT   21   20   22   23   88                                             
CONECT   22   21   89   90   91                                             
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   92                                                  
CONECT   26   25   27   93   94                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29   95   96   97                                             
CONECT   31   29   32   54   98                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   99                                                  
CONECT   35   34   36   37  100                                             
CONECT   36   35  101  102  103                                             
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40  104                                                  
CONECT   40   39   41   44  105                                             
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41  106                                                       
CONECT   44   40   45  107  108                                             
CONECT   45   44   46   51                                                  
CONECT   46   45   47  109                                                  
CONECT   47   46   48  110                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48  111                                                       
CONECT   50   48   51   52                                                  
CONECT   51   50   45  112                                                  
CONECT   52   50   53   57                                                  
CONECT   53   52   54  113                                                  
CONECT   54   53   55   31                                                  
CONECT   55   54   56  114                                                  
CONECT   56   55   57  115                                                  
CONECT   57   56   58   52                                                  
CONECT   58   57  116                                                       
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    2                                                            
CONECT   63    3                                                            
CONECT   64    3                                                            
CONECT   65    3                                                            
CONECT   66    4                                                            
CONECT   67    4                                                            
CONECT   68    5                                                            
CONECT   69    5                                                            
CONECT   70    6                                                            
CONECT   71    6                                                            
CONECT   72    7                                                            
CONECT   73    7                                                            
CONECT   74    8                                                            
CONECT   75    8                                                            
CONECT   76    9                                                            
CONECT   77    9                                                            
CONECT   78   10                                                            
CONECT   79   10                                                            
CONECT   80   14                                                            
CONECT   81   14                                                            
CONECT   82   14                                                            
CONECT   83   15                                                            
CONECT   84   16                                                            
CONECT   85   16                                                            
CONECT   86   17                                                            
CONECT   87   20                                                            
CONECT   88   21                                                            
CONECT   89   22                                                            
CONECT   90   22                                                            
CONECT   91   22                                                            
CONECT   92   25                                                            
CONECT   93   26                                                            
CONECT   94   26                                                            
CONECT   95   30                                                            
CONECT   96   30                                                            
CONECT   97   30                                                            
CONECT   98   31                                                            
CONECT   99   34                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   36                                                            
CONECT  103   36                                                            
CONECT  104   39                                                            
CONECT  105   40                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   44                                                            
CONECT  109   46                                                            
CONECT  110   47                                                            
CONECT  111   49                                                            
CONECT  112   51                                                            
CONECT  113   53                                                            
CONECT  114   55                                                            
CONECT  115   56                                                            
CONECT  116   58                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  236    0
END

RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
   12.3148   -2.9038   -2.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5028   -1.6362   -2.5443 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7012   -1.4590   -3.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5791   -1.8188   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7701   -0.5744   -1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8118   -0.7148    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6191   -0.9829    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9822   -1.1219    2.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2783   -0.0065    3.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0781    0.6124    2.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303   -0.3158    2.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -1.5525    2.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117    0.2125    2.1163 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.7102    2.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    1.6102    1.9147 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8284    2.1753    3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063    1.5847    3.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    2.0754    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876    2.6975   -0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    1.9153    0.5963 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    2.4038   -0.5455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1209    3.8400   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714    1.6152   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    0.5008   -0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    2.0370   -1.7491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    1.3457   -2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753    1.1075   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518    0.3656   -1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983    1.5424    0.2057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    2.4689    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321    1.0767    1.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0039   -0.3841    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751   -0.8007    1.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -1.4011    1.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812   -2.1059    0.3518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2312   -3.3774   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0860   -2.5851    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6516   -3.2657    2.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4633   -2.5126    0.9556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4695   -3.1092    0.1070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0734   -3.4197   -1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9494   -3.1196   -1.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8799   -4.0630   -2.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7993   -2.2546    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4373   -0.8853   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5121   -0.9073   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8262    0.0296   -2.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0632    0.9732   -1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4192    1.8181   -2.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9891    1.0008   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7045    0.0667    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7192    1.7568   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6698    1.1007    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288    1.6638    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2570    2.8605   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2607    3.5359   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5154    2.9442   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5639    3.6138   -1.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9905   -2.8792   -3.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9531   -3.0387   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6255   -3.7507   -2.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1189   -0.7445   -2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6893   -1.9342   -3.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2554   -1.9559   -4.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -0.3753   -4.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2901   -1.9414   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9778   -2.7286   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4793    0.2595   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1459   -0.3478   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910   -1.6284   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2023    0.1823    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5251   -0.2950    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1239   -1.9961    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989   -2.0285    2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8236   -1.4724    3.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846    0.8155    3.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9130   -0.3991    4.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2272    1.2076    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118    1.3889    3.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -0.5886    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661   -0.6620    2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -1.7689    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596    2.1020    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    2.0751    4.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    3.2703    3.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    1.2232    4.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589    1.4200    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454    2.5762   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    4.5062   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    3.8480    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133    4.1849   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    2.9680   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862    0.3171   -2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    1.7737   -3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    2.0083    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    3.2186    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710    3.0132    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264    1.5364    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923   -1.8393    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1611   -1.4140   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9167   -4.2018   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1453   -3.1984   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958   -3.5188    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8609   -1.8372    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8009   -4.0473    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7957   -4.4002   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4753   -2.7224   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1908   -2.4315    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1178   -1.6453   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8936    0.0170   -3.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4601    1.8122   -3.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8014    0.1964    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8908    0.2339    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399    3.3227   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0939    4.4653   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5118    3.2857   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 54 31  1  0
 51 45  2  0
 57 52  2  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  1
  3 63  1  0
  3 64  1  0
  3 65  1  0
  4 66  1  0
  4 67  1  0
  5 68  1  0
  5 69  1  0
  6 70  1  0
  6 71  1  0
  7 72  1  0
  7 73  1  0
  8 74  1  0
  8 75  1  0
  9 76  1  0
  9 77  1  0
 10 78  1  0
 10 79  1  0
 14 80  1  0
 14 81  1  0
 14 82  1  0
 15 83  1  6
 16 84  1  0
 16 85  1  0
 17 86  1  0
 20 87  1  0
 21 88  1  6
 22 89  1  0
 22 90  1  0
 22 91  1  0
 25 92  1  0
 26 93  1  0
 26 94  1  0
 30 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  1
 34 99  1  0
 35100  1  6
 36101  1  0
 36102  1  0
 36103  1  0
 39104  1  0
 40105  1  1
 43106  1  0
 44107  1  0
 44108  1  0
 46109  1  0
 47110  1  0
 49111  1  0
 51112  1  0
 53113  1  0
 55114  1  0
 56115  1  0
 58116  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(11S)-14-(2-{[(2R)-2-{[(2R)-2-(N,9-dimethyldecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene]amino}-N-methylacetamido)-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1,]icosa-1(18),2,4,6(20),9,12,15(19),16-octaene-8-carboxylate	Generator

Chemical Formula

C₄₁H₅₈N₆O₁₁

Average Mass

810.9460 Da

Monoisotopic Mass

810.41636 Da

IUPAC Name

(8S,11S,14S)-14-{2-[(2R)-2-[(2R)-2-(N,9-dimethyldecanamido)-3-hydroxypropanamido]propanamido]-N-methylacetamido}-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)C1C2=CC=C(O)C(=C2)C2=CC(CC(NC(=O)[C@H](C)NC1=O)C(O)=O)=CC=C2O

InChI Identifier

InChI=1S/C41H58N6O11/c1-23(2)12-10-8-7-9-11-13-34(51)46(5)31(22-48)39(55)43-24(3)37(53)42-21-35(52)47(6)36-27-15-17-33(50)29(20-27)28-18-26(14-16-32(28)49)19-30(41(57)58)45-38(54)25(4)44-40(36)56/h14-18,20,23-25,30-31,36,48-50H,7-13,19,21-22H2,1-6H3,(H,42,53)(H,43,55)(H,44,56)(H,45,54)(H,57,58)/t24-,25+,30?,31-,36?/m1/s1

InChI Key

LNVQPJGJVYGJKF-SBKIGQFHSA-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 sp. Tu 6075	Bacteria	KNApSAcK
Streptomyces sp. Tue 6075	NPAtlas	12195962

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.58	ALOGPS
logP	1.58	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.54	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	255.01 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	212.18 m³·mol⁻¹	ChemAxon
Polarizability	86.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA019947

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9258484

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11083337

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Arylomycin A1 (NP0004289)

MOL for NP0004289 (Arylomycin A1)

3D MOL for NP0004289 (Arylomycin A1)

3D SDF for NP0004289 (Arylomycin A1)

3D-SDF for NP0004289 (Arylomycin A1)

PDB for NP0004289 (Arylomycin A1)

3D PDB for NP0004289 (Arylomycin A1)

SMILES for NP0004289 (Arylomycin A1)

INCHI for NP0004289 (Arylomycin A1)

Structure for NP0004289 (Arylomycin A1)

3D Structure for NP0004289 (Arylomycin A1)