NP-MRD: Showing NP-Card for Arylomycin B1 (NP0004294)

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Record Information

Version

2.0

Created at

2020-12-09 01:48:05 UTC

Updated at

2021-07-15 16:48:47 UTC

NP-MRD ID

NP0004294

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arylomycin B1

Provided By

NPAtlas

Description

Arylomycin B1 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-4-nitro-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          

118120  0  0  0  0            999 V2000
   13.0230    0.6153    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7916   -0.8306    0.5902 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1258   -1.5694    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7090   -1.4847    1.3433 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2946   -1.2171    1.2657 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7225    0.1552    1.3572 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9118    0.8951    0.0610 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5139    2.3231    0.0361 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1157    2.6140    0.4177 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0455    1.8810   -0.3706 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7104    2.3136    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4245    3.5563   -0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    1.4840    0.5801 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    0.0701    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237    2.0204    0.9259 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3774    2.1883    2.4691 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5693    0.9543    3.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    1.4016    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    1.8522    0.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    0.3950   -0.5375 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -0.0797   -0.8803 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5451   -1.5029   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -0.0424   -2.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    0.2679   -3.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609   -0.3820   -2.6925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410   -0.3618   -4.0570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7185   -0.4955   -4.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822   -0.6832   -5.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998   -0.4557   -3.6761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1077   -0.9395   -4.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879    0.0922   -2.4074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0696    1.2684   -2.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    1.9753   -3.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1322    1.7033   -1.7961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5828    1.4876   -1.6780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1146    0.4912   -2.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0721    1.6143   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3910    2.6567    0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9834    1.0175    0.5559 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3787    0.8263    0.7215 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2869    1.1950   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0282    1.7801   -1.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6695    0.8764   -0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6893   -0.5706    1.2093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4981   -1.4827    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4139   -1.4863    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2443   -2.1502    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2228   -2.8017    2.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0792   -3.4792    2.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3023   -2.8250    3.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3683   -3.4699    4.2704 N   0  3  0  0  0  4  0  0  0  0  0  0
   -9.4962   -3.8859    4.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3079   -3.6508    5.0646 O   0  5  0  0  0  1  0  0  0  0  0  0
   -9.4358   -2.1370    2.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8330   -1.7690    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4929   -1.4909   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054   -0.6743   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6565   -0.1812   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -0.4479    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352   -1.2403    1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2585   -1.4477    2.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0483    1.2326   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0705    0.7695    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925    1.0276    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5715   -0.9313   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1374   -1.8085    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1718   -2.4814    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9193   -0.8391    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8256   -2.6457    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0083   -1.4405    2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7151   -1.8966    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9260   -1.6129    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0886    0.7482    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6053    0.0010    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1007    0.3633   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8165    0.7107   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1692    2.9269    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6583    2.7676   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0098    2.4070    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9764    3.7356    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2102    0.8115   -0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2294    2.0918   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863   -0.5592    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5935   -0.3555   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880   -0.0536    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    3.1277    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460    2.6954    2.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311    2.8526    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778    0.9383    3.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487   -0.0654   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    0.5078   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221   -1.9893   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   -2.0917   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -1.4311    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491   -0.6946   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287    0.5033   -4.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030   -1.2665   -4.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3239   -1.9235   -3.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9146   -0.2208   -4.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8603   -1.0712   -5.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1014    0.5897   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8826    2.5135   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0552    2.4998   -2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1623    0.2143   -2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0083    0.8381   -3.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5790   -0.4833   -2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4621    0.5826    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7492    1.5173    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3045    1.6031    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4767   -1.0181    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1679   -0.4210    2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5200   -1.1596   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9860   -3.9807    3.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3137   -2.1547    3.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0264   -2.0283   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719    0.4687   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -0.0601    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377   -1.0984    3.5623 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
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 50 54  1  0  0  0  0
 47 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 57 31  1  0  0  0  0
 54 45  2  0  0  0  0
 60 55  2  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
  2 65  1  6  0  0  0
  3 66  1  0  0  0  0
  3 67  1  0  0  0  0
  3 68  1  0  0  0  0
  4 69  1  0  0  0  0
  4 70  1  0  0  0  0
  5 71  1  0  0  0  0
  5 72  1  0  0  0  0
  6 73  1  0  0  0  0
  6 74  1  0  0  0  0
  7 75  1  0  0  0  0
  7 76  1  0  0  0  0
  8 77  1  0  0  0  0
  8 78  1  0  0  0  0
  9 79  1  0  0  0  0
  9 80  1  0  0  0  0
 10 81  1  0  0  0  0
 10 82  1  0  0  0  0
 14 83  1  0  0  0  0
 14 84  1  0  0  0  0
 14 85  1  0  0  0  0
 15 86  1  6  0  0  0
 16 87  1  0  0  0  0
 16 88  1  0  0  0  0
 17 89  1  0  0  0  0
 20 90  1  0  0  0  0
 21 91  1  1  0  0  0
 22 92  1  0  0  0  0
 22 93  1  0  0  0  0
 22 94  1  0  0  0  0
 25 95  1  0  0  0  0
 26 96  1  0  0  0  0
 26 97  1  0  0  0  0
 30 98  1  0  0  0  0
 30 99  1  0  0  0  0
 30100  1  0  0  0  0
 31101  1  1  0  0  0
 34102  1  0  0  0  0
 35103  1  6  0  0  0
 36104  1  0  0  0  0
 36105  1  0  0  0  0
 36106  1  0  0  0  0
 39107  1  0  0  0  0
 40108  1  1  0  0  0
 43109  1  0  0  0  0
 44110  1  0  0  0  0
 44111  1  0  0  0  0
 46112  1  0  0  0  0
 49113  1  0  0  0  0
 54114  1  0  0  0  0
 56115  1  0  0  0  0
 58116  1  0  0  0  0
 59117  1  0  0  0  0
 61118  1  0  0  0  0
M  CHG  2  51   1  53  -1
M  END

     RDKit          3D

118120  0  0  0  0  0  0  0  0999 V2000
   13.0230    0.6153    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7916   -0.8306    0.5902 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1258   -1.5694    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7090   -1.4847    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2946   -1.2171    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225    0.1552    1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9118    0.8951    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5139    2.3231    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1157    2.6140    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0455    1.8810   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7104    2.3136    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4245    3.5563   -0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    1.4840    0.5801 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    0.0701    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237    2.0204    0.9259 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3774    2.1883    2.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    0.9543    3.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    1.4016    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    1.8522    0.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7172   -0.0797   -0.8803 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
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 11 12  2  0
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 15 16  1  0
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 15 18  1  0
 18 19  2  0
 18 20  1  0
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 21 23  1  0
 23 24  2  0
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 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
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 41 42  2  0
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 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
 51 52  2  0
 51 53  1  0
 50 54  1  0
 47 55  1  0
 55 56  1  0
 56 57  2  0
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 57 31  1  0
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  2 65  1  6
  3 66  1  0
  3 67  1  0
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  5 71  1  0
  5 72  1  0
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  7 75  1  0
  7 76  1  0
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 10 82  1  0
 14 83  1  0
 14 84  1  0
 14 85  1  0
 15 86  1  6
 16 87  1  0
 16 88  1  0
 17 89  1  0
 20 90  1  0
 21 91  1  1
 22 92  1  0
 22 93  1  0
 22 94  1  0
 25 95  1  0
 26 96  1  0
 26 97  1  0
 30 98  1  0
 30 99  1  0
 30100  1  0
 31101  1  1
 34102  1  0
 35103  1  6
 36104  1  0
 36105  1  0
 36106  1  0
 39107  1  0
 40108  1  1
 43109  1  0
 44110  1  0
 44111  1  0
 46112  1  0
 49113  1  0
 54114  1  0
 56115  1  0
 58116  1  0
 59117  1  0
 61118  1  0
M  CHG  2  51   1  53  -1
M  END


  Mrv1652307012117513D          

118120  0  0  0  0            999 V2000
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   12.5715   -0.9313   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1374   -1.8085    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1718   -2.4814    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9193   -0.8391    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8256   -2.6457    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0083   -1.4405    2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7151   -1.8966    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9260   -1.6129    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0886    0.7482    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6053    0.0010    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1007    0.3633   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8165    0.7107   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1692    2.9269    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6583    2.7676   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0098    2.4070    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9764    3.7356    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2102    0.8115   -0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2294    2.0918   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863   -0.5592    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5935   -0.3555   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880   -0.0536    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    3.1277    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460    2.6954    2.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311    2.8526    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778    0.9383    3.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487   -0.0654   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    0.5078   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221   -1.9893   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   -2.0917   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -1.4311    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491   -0.6946   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7492    1.5173    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3045    1.6031    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4767   -1.0181    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1679   -0.4210    2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9860   -3.9807    3.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3137   -2.1547    3.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0264   -2.0283   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719    0.4687   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -0.0601    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377   -1.0984    3.5623 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
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  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
  2 65  1  6  0  0  0
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  3 67  1  0  0  0  0
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  4 69  1  0  0  0  0
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  5 72  1  0  0  0  0
  6 73  1  0  0  0  0
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  7 75  1  0  0  0  0
  7 76  1  0  0  0  0
  8 77  1  0  0  0  0
  8 78  1  0  0  0  0
  9 79  1  0  0  0  0
  9 80  1  0  0  0  0
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 17 89  1  0  0  0  0
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 22 92  1  0  0  0  0
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 22 94  1  0  0  0  0
 25 95  1  0  0  0  0
 26 96  1  0  0  0  0
 26 97  1  0  0  0  0
 30 98  1  0  0  0  0
 30 99  1  0  0  0  0
 30100  1  0  0  0  0
 31101  1  1  0  0  0
 34102  1  0  0  0  0
 35103  1  6  0  0  0
 36104  1  0  0  0  0
 36105  1  0  0  0  0
 36106  1  0  0  0  0
 39107  1  0  0  0  0
 40108  1  1  0  0  0
 43109  1  0  0  0  0
 44110  1  0  0  0  0
 44111  1  0  0  0  0
 46112  1  0  0  0  0
 49113  1  0  0  0  0
 54114  1  0  0  0  0
 56115  1  0  0  0  0
 58116  1  0  0  0  0
 59117  1  0  0  0  0
 61118  1  0  0  0  0
M  CHG  2  51   1  53  -1
M  END
> <DATABASE_ID>
NP0004294

> <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([H])C(=C([H])C(=C2O[H])[N+]([O-])=O)C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H57N7O13/c1-22(2)12-10-8-7-9-11-13-33(51)46(5)31(21-49)39(56)43-23(3)37(54)42-20-34(52)47(6)35-26-14-15-32(50)27(19-26)28-16-25(18-30(36(28)53)48(60)61)17-29(41(58)59)45-38(55)24(4)44-40(35)57/h14-16,18-19,22-24,29,31,35,49-50,53H,7-13,17,20-21H2,1-6H3,(H,42,54)(H,43,56)(H,44,57)(H,45,55)(H,58,59)/t23-,24+,29-,31-,35-/m1/s1

> <INCHI_KEY>
TXSLSLUAOWKEOP-VYNVUORTSA-N

> <FORMULA>
C41H57N7O13

> <MOLECULAR_WEIGHT>
855.943

> <EXACT_MASS>
855.401434923

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
90.45987313631642

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(8R,14R)-8-carboxy-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(20),3,5,15(19),16-hexaen-4-yl]nitro}-lambda1-oxidanyl

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
1.5195784446666663

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.24013356165606

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.158497820742058

> <JCHEM_PKA_STRONGEST_BASIC>
-2.847449974310183

> <JCHEM_POLAR_SURFACE_AREA>
298.15

> <JCHEM_REFRACTIVITY>
218.49730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(8R,14R)-8-carboxy-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(20),3,5,15(19),16-hexaen-4-ylnitro]-lambda1-oxidanyl

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

118120  0  0  0  0  0  0  0  0999 V2000
   13.0230    0.6153    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7916   -0.8306    0.5902 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1258   -1.5694    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7090   -1.4847    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2946   -1.2171    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225    0.1552    1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9118    0.8951    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5139    2.3231    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1157    2.6140    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0455    1.8810   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7104    2.3136    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4245    3.5563   -0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    1.4840    0.5801 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    0.0701    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237    2.0204    0.9259 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3774    2.1883    2.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    0.9543    3.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    1.4016    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    1.8522    0.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    0.3950   -0.5375 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -0.0797   -0.8803 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5451   -1.5029   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -0.0424   -2.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    0.2679   -3.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609   -0.3820   -2.6925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410   -0.3618   -4.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185   -0.4955   -4.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822   -0.6832   -5.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998   -0.4557   -3.6761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1077   -0.9395   -4.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879    0.0922   -2.4074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0696    1.2684   -2.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    1.9753   -3.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1322    1.7033   -1.7961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5828    1.4876   -1.6780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1146    0.4912   -2.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0721    1.6143   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3910    2.6567    0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9834    1.0175    0.5559 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3787    0.8263    0.7215 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2869    1.1950   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0282    1.7801   -1.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6695    0.8764   -0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6893   -0.5706    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4981   -1.4827    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4139   -1.4863    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2443   -2.1502    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2228   -2.8017    2.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0792   -3.4792    2.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3023   -2.8250    3.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3683   -3.4699    4.2704 N   0  0  0  0  0  4  0  0  0  0  0  0
   -9.4962   -3.8859    4.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3079   -3.6508    5.0646 O   0  0  0  0  0  1  0  0  0  0  0  0
   -9.4358   -2.1370    2.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8330   -1.7690    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4929   -1.4909   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054   -0.6743   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6565   -0.1812   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  1  0
 31 32  1  0
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 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
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 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
 51 52  2  0
 51 53  1  0
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 47 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
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 57 31  1  0
 54 45  2  0
 60 55  2  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  6
  3 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  5 71  1  0
  5 72  1  0
  6 73  1  0
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  7 75  1  0
  7 76  1  0
  8 77  1  0
  8 78  1  0
  9 79  1  0
  9 80  1  0
 10 81  1  0
 10 82  1  0
 14 83  1  0
 14 84  1  0
 14 85  1  0
 15 86  1  6
 16 87  1  0
 16 88  1  0
 17 89  1  0
 20 90  1  0
 21 91  1  1
 22 92  1  0
 22 93  1  0
 22 94  1  0
 25 95  1  0
 26 96  1  0
 26 97  1  0
 30 98  1  0
 30 99  1  0
 30100  1  0
 31101  1  1
 34102  1  0
 35103  1  6
 36104  1  0
 36105  1  0
 36106  1  0
 39107  1  0
 40108  1  1
 43109  1  0
 44110  1  0
 44111  1  0
 46112  1  0
 49113  1  0
 54114  1  0
 56115  1  0
 58116  1  0
 59117  1  0
 61118  1  0
M  CHG  2  51   1  53  -1
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      13.023   0.615   0.878  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.792  -0.831   0.590  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.126  -1.569   0.809  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.709  -1.485   1.343  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.295  -1.217   1.266  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.723   0.155   1.357  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.912   0.895   0.061  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.514   2.323   0.036  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.116   2.614   0.418  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.045   1.881  -0.371  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.710   2.314   0.044  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.425   3.556  -0.092  0.00  0.00           O+0
HETATM   13  N   UNK     0       4.702   1.484   0.580  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.992   0.070   0.796  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.424   2.020   0.926  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.377   2.188   2.469  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.569   0.954   3.060  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.245   1.402   0.417  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.126   1.852   0.937  0.00  0.00           O+0
HETATM   20  N   UNK     0       2.028   0.395  -0.538  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.717  -0.080  -0.880  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.545  -1.503  -0.352  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.390  -0.042  -2.310  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.208   0.268  -3.211  0.00  0.00           O+0
HETATM   25  N   UNK     0      -0.961  -0.382  -2.692  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.341  -0.362  -4.057  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.719  -0.496  -4.449  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.882  -0.683  -5.737  0.00  0.00           O+0
HETATM   29  N   UNK     0      -3.900  -0.456  -3.676  0.00  0.00           N+0
HETATM   30  C   UNK     0      -5.108  -0.940  -4.430  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.088   0.092  -2.407  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.070   1.268  -2.510  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.729   1.975  -3.564  0.00  0.00           O+0
HETATM   34  N   UNK     0      -6.132   1.703  -1.796  0.00  0.00           N+0
HETATM   35  C   UNK     0      -7.583   1.488  -1.678  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.115   0.491  -2.600  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.072   1.614  -0.308  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.391   2.657   0.253  0.00  0.00           O+0
HETATM   39  N   UNK     0      -8.983   1.018   0.556  0.00  0.00           N+0
HETATM   40  C   UNK     0     -10.379   0.826   0.722  0.00  0.00           C+0
HETATM   41  C   UNK     0     -11.287   1.195  -0.348  0.00  0.00           C+0
HETATM   42  O   UNK     0     -11.028   1.780  -1.429  0.00  0.00           O+0
HETATM   43  O   UNK     0     -12.669   0.876  -0.206  0.00  0.00           O+0
HETATM   44  C   UNK     0     -10.689  -0.571   1.209  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.498  -1.483   1.327  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.414  -1.486   0.484  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.244  -2.150   0.938  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.223  -2.802   2.164  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.079  -3.479   2.568  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.302  -2.825   3.010  0.00  0.00           C+0
HETATM   51  N   UNK     0      -8.368  -3.470   4.270  0.00  0.00           N+1
HETATM   52  O   UNK     0      -9.496  -3.886   4.632  0.00  0.00           O+0
HETATM   53  O   UNK     0      -7.308  -3.651   5.065  0.00  0.00           O-1
HETATM   54  C   UNK     0      -9.436  -2.137   2.543  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.833  -1.769   0.412  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.493  -1.491  -0.909  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.405  -0.674  -1.170  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.656  -0.181  -0.096  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.941  -0.448   1.224  0.00  0.00           C+0
HETATM   60  C   UNK     0      -5.035  -1.240   1.465  0.00  0.00           C+0
HETATM   61  O   UNK     0      -5.258  -1.448   2.817  0.00  0.00           O+0
HETATM   62  H   UNK     0      13.048   1.233  -0.044  0.00  0.00           H+0
HETATM   63  H   UNK     0      14.070   0.770   1.331  0.00  0.00           H+0
HETATM   64  H   UNK     0      12.293   1.028   1.589  0.00  0.00           H+0
HETATM   65  H   UNK     0      12.572  -0.931  -0.528  0.00  0.00           H+0
HETATM   66  H   UNK     0      14.137  -1.809   1.913  0.00  0.00           H+0
HETATM   67  H   UNK     0      14.172  -2.481   0.195  0.00  0.00           H+0
HETATM   68  H   UNK     0      14.919  -0.839   0.620  0.00  0.00           H+0
HETATM   69  H   UNK     0      11.826  -2.646   1.143  0.00  0.00           H+0
HETATM   70  H   UNK     0      12.008  -1.440   2.476  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.715  -1.897   1.993  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.926  -1.613   0.230  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.089   0.748   2.237  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.605   0.001   1.556  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.101   0.363  -0.619  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.816   0.711  -0.497  0.00  0.00           H+0
HETATM   77  H   UNK     0      10.169   2.927   0.744  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.658   2.768  -1.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.010   2.407   1.508  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.976   3.736   0.325  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.210   0.812  -0.216  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.229   2.092  -1.468  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.086  -0.559   0.864  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.593  -0.356  -0.029  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.488  -0.054   1.799  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.442   3.128   0.595  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.446   2.695   2.756  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.231   2.853   2.764  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.178   0.938   3.981  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.849  -0.065  -1.035  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.080   0.508  -0.362  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.522  -1.989  -0.319  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.163  -2.092  -0.946  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.207  -1.431   0.711  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.549  -0.695  -1.871  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.829   0.503  -4.590  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.803  -1.266  -4.529  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.324  -1.924  -3.986  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.915  -0.221  -4.278  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.860  -1.071  -5.496  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.101   0.590  -2.232  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.883   2.514  -1.086  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.055   2.500  -2.132  0.00  0.00           H+0
HETATM  104  H   UNK     0      -9.162   0.214  -2.397  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.008   0.838  -3.686  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.579  -0.483  -2.644  0.00  0.00           H+0
HETATM  107  H   UNK     0      -8.462   0.583   1.441  0.00  0.00           H+0
HETATM  108  H   UNK     0     -10.749   1.517   1.585  0.00  0.00           H+0
HETATM  109  H   UNK     0     -13.305   1.603   0.157  0.00  0.00           H+0
HETATM  110  H   UNK     0     -11.477  -1.018   0.624  0.00  0.00           H+0
HETATM  111  H   UNK     0     -11.168  -0.421   2.235  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.520  -1.160  -0.598  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.986  -3.981   3.395  0.00  0.00           H+0
HETATM  114  H   UNK     0     -10.314  -2.155   3.229  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.026  -2.028  -1.776  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.772   0.469  -0.225  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.360  -0.060   2.035  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.738  -1.098   3.562  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    1    3    4   65                                             
CONECT    3    2   66   67   68                                             
CONECT    4    2    5   69   70                                             
CONECT    5    4    6   71   72                                             
CONECT    6    5    7   73   74                                             
CONECT    7    6    8   75   76                                             
CONECT    8    7    9   77   78                                             
CONECT    9    8   10   79   80                                             
CONECT   10    9   11   81   82                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13   83   84   85                                             
CONECT   15   13   16   18   86                                             
CONECT   16   15   17   87   88                                             
CONECT   17   16   89                                                       
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   90                                                  
CONECT   21   20   22   23   91                                             
CONECT   22   21   92   93   94                                             
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   95                                                  
CONECT   26   25   27   96   97                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29   98   99  100                                             
CONECT   31   29   32   57  101                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35  102                                                  
CONECT   35   34   36   37  103                                             
CONECT   36   35  104  105  106                                             
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40  107                                                  
CONECT   40   39   41   44  108                                             
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41  109                                                       
CONECT   44   40   45  110  111                                             
CONECT   45   44   46   54                                                  
CONECT   46   45   47  112                                                  
CONECT   47   46   48   55                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48  113                                                       
CONECT   50   48   51   54                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   50   45  114                                                  
CONECT   55   47   56   60                                                  
CONECT   56   55   57  115                                                  
CONECT   57   56   58   31                                                  
CONECT   58   57   59  116                                                  
CONECT   59   58   60  117                                                  
CONECT   60   59   61   55                                                  
CONECT   61   60  118                                                       
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    2                                                            
CONECT   66    3                                                            
CONECT   67    3                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    4                                                            
CONECT   71    5                                                            
CONECT   72    5                                                            
CONECT   73    6                                                            
CONECT   74    6                                                            
CONECT   75    7                                                            
CONECT   76    7                                                            
CONECT   77    8                                                            
CONECT   78    8                                                            
CONECT   79    9                                                            
CONECT   80    9                                                            
CONECT   81   10                                                            
CONECT   82   10                                                            
CONECT   83   14                                                            
CONECT   84   14                                                            
CONECT   85   14                                                            
CONECT   86   15                                                            
CONECT   87   16                                                            
CONECT   88   16                                                            
CONECT   89   17                                                            
CONECT   90   20                                                            
CONECT   91   21                                                            
CONECT   92   22                                                            
CONECT   93   22                                                            
CONECT   94   22                                                            
CONECT   95   25                                                            
CONECT   96   26                                                            
CONECT   97   26                                                            
CONECT   98   30                                                            
CONECT   99   30                                                            
CONECT  100   30                                                            
CONECT  101   31                                                            
CONECT  102   34                                                            
CONECT  103   35                                                            
CONECT  104   36                                                            
CONECT  105   36                                                            
CONECT  106   36                                                            
CONECT  107   39                                                            
CONECT  108   40                                                            
CONECT  109   43                                                            
CONECT  110   44                                                            
CONECT  111   44                                                            
CONECT  112   46                                                            
CONECT  113   49                                                            
CONECT  114   54                                                            
CONECT  115   56                                                            
CONECT  116   58                                                            
CONECT  117   59                                                            
CONECT  118   61                                                            
MASTER        0    0    0    0    0    0    0    0  118    0  240    0
END

RDKit          3D

118120  0  0  0  0  0  0  0  0999 V2000
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   10.2946   -1.2171    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9917    0.0701    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237    2.0204    0.9259 C   0  0  2  0  0  0  0  0  0  0  0  0
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 44110  1  0
 44111  1  0
 46112  1  0
 49113  1  0
 54114  1  0
 56115  1  0
 58116  1  0
 59117  1  0
 61118  1  0
M  CHG  2  51   1  53  -1
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-4-nitro-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

C₄₁H₅₇N₇O₁₃

Average Mass

855.9430 Da

Monoisotopic Mass

855.40143 Da

IUPAC Name

{[(8R,14R)-8-carboxy-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(20),3,5,15(19),16-hexaen-4-yl]nitro}-lambda1-oxidanyl

Traditional Name

[(8R,14R)-8-carboxy-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(20),3,5,15(19),16-hexaen-4-ylnitro]-lambda1-oxidanyl

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=C(O)C(=CC(CC(NC(=O)[C@H](C)NC1=O)C(O)=O)=C2)[N+]([O-])=O

InChI Identifier

InChI=1S/C41H57N7O13/c1-22(2)12-10-8-7-9-11-13-33(51)46(5)31(21-49)39(56)43-23(3)37(54)42-20-34(52)47(6)35-26-14-15-32(50)27(19-26)28-16-25(18-30(36(28)53)48(60)61)17-29(41(58)59)45-38(55)24(4)44-40(35)57/h14-16,18-19,22-24,29,31,35,49-50,53H,7-13,17,20-21H2,1-6H3,(H,42,54)(H,43,56)(H,44,57)(H,45,55)(H,58,59)/t23-,24+,29?,31-,35?/m1/s1

InChI Key

TXSLSLUAOWKEOP-VYNVUORTSA-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	2.56	ALOGPS
logP	1.52	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	298.15 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	218.5 m³·mol⁻¹	ChemAxon
Polarizability	90.46 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

NPA010150

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441115

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11981859

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Arylomycin B1 (NP0004294)

MOL for NP0004294 (Arylomycin B1)

3D MOL for NP0004294 (Arylomycin B1)

3D SDF for NP0004294 (Arylomycin B1)

3D-SDF for NP0004294 (Arylomycin B1)

PDB for NP0004294 (Arylomycin B1)

3D PDB for NP0004294 (Arylomycin B1)

SMILES for NP0004294 (Arylomycin B1)

INCHI for NP0004294 (Arylomycin B1)

Structure for NP0004294 (Arylomycin B1)

3D Structure for NP0004294 (Arylomycin B1)