Np mrd loader

Showing NP-Card for Arylomycin B7 (NP0004300)

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Record Information
Version2.0
Created at2020-12-09 01:48:19 UTC
Updated at2021-07-15 16:48:48 UTC
NP-MRD IDNP0004300
Secondary Accession NumbersNone
Natural Product Identification
Common NameArylomycin B7
Provided ByNPAtlasNPAtlas Logo
Description Arylomycin B7 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,12-dimethyltetradecanamido)-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
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004300 (Arylomycin B7)


  Mrv1652307012117513D          

130132  0  0  0  0            999 V2000
   16.8829   -1.0341    2.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0351    0.2432    2.6455 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9546   -0.0762    1.6255 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6387   -0.4284    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0792    1.1265    1.4631 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0113    0.8711    0.4427 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1170   -0.2464    0.8320 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0843   -0.5195   -0.2272 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2307    0.6859   -0.4838 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1901    0.3596   -1.5477 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3177    1.5161   -1.8791 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5650    2.0294   -0.6926 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6550    3.1946   -1.0891 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6428    2.6836   -2.1123 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8239    1.6260   -1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    1.7081   -0.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    0.5478   -2.2579 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195    0.4556   -3.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -0.3439   -1.5023 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2224   -1.6466   -1.3216 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5555   -2.1766   -2.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829   -0.7811   -2.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -1.1429   -3.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018   -0.8028   -1.5560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -1.2676   -2.2951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6195   -0.1810   -3.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887   -1.5390   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   -0.8142   -0.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4451   -1.8961   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1596    3.5480    5.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  55   1  57  -1
M  END
Download

3D MOL for NP0004300 (Arylomycin B7)

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
   16.8829   -1.0341    2.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0351    0.2432    2.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9546   -0.0762    1.6255 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6387   -0.4284    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0792    1.1265    1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0113    0.8711    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1170   -0.2464    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0843   -0.5195   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2307    0.6859   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1901    0.3596   -1.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3177    1.5161   -1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5650    2.0294   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    3.1946   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428    2.6836   -2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239    1.6260   -1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    1.7081   -0.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    0.5478   -2.2579 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195    0.4556   -3.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -0.3439   -1.5023 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2224   -1.6466   -1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5555   -2.1766   -2.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829   -0.7811   -2.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -1.1429   -3.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018   -0.8028   -1.5560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -1.2676   -2.2951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6195   -0.1810   -3.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887   -1.5390   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   -0.8142   -0.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549   -2.6215   -1.7676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496   -2.9883   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -1.8961   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105   -0.8411   -1.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7094   -1.9335   -0.4639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1233   -3.0762    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6326   -0.8300   -0.8440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7826   -1.6241   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4076   -2.1528   -2.5787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0459   -1.8463   -0.9414 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3383   -1.1623   -1.0050 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0282   -1.8345   -2.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2454   -1.4585    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1990   -2.7647    0.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1103   -0.7399    0.9368 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4387   -0.2017    0.8804 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.1245   -0.1775   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7312   -0.5662   -1.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4432    0.3822   -0.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5720    1.2025    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2462    1.8073    1.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0621    1.5753    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8997    2.0296    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9236    2.7236    3.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7360    3.2135    3.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1411    2.9791    3.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1410    3.6707    4.9443 N   0  0  0  0  0  4  0  0  0  0  0  0
  -10.1596    3.5480    5.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1622    4.4867    5.3624 O   0  0  0  0  0  1  0  0  0  0  0  0
  -12.2572    2.4956    3.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5359    1.3105    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0283    0.9256    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0211   -0.0222    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4892   -0.5631    1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9915   -0.1657    2.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0069    0.7552    2.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4010    1.0141    4.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3065   -1.9241    2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7566   -0.9789    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2327   -1.1314    3.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6952    1.0047    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6400    0.5586    3.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3897   -0.9399    2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0383    0.4794   -0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4573   -1.1397    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9035   -0.8812   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7017    2.0114    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6207    1.3497    2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    0.6492   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4279    1.8200    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6791   -1.1782    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5532    0.0364    1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4351   -1.3799    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6152   -0.7897   -1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6744    0.9585    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7965    1.5416   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5905   -0.5140   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7344   -0.0018   -2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6549    1.2066   -2.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    2.3249   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9668    1.2630   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2916    2.4462    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2609    3.9772   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047    3.4994   -0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174    2.4091   -3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9785    3.5620   -2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6189    0.6295   -3.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193   -0.5206   -4.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557    1.2389   -4.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    0.0377   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361   -1.3497   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -2.3574   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138   -3.0349   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650   -0.5076   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -2.1254   -2.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -0.2179   -4.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -0.3921   -3.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230    0.8118   -2.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -3.1802   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1996   -3.3184    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906   -3.8841   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3797   -3.4661    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2701   -3.9800   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0677   -2.9278    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1669   -0.2670   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1678   -2.7911   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1562   -0.1244   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4316   -1.0567   -2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2724   -2.3912   -2.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7714   -2.5688   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6459   -0.5779    1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1042   -0.8561    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1197    0.1317   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2699    1.7607    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0878    0.9959    2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0539    1.2691    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8929    3.1530    3.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2364    2.6846    3.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3554    1.4915   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6326   -1.2504    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5383   -0.6157    3.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0184    0.6174    4.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  5  6  1  0
  6  7  1  0
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  9 10  1  0
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 15 16  2  0
 15 17  1  0
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 20 21  1  0
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 22 23  2  0
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  3 71  1  1
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 20100  1  0
 21101  1  0
 24102  1  0
 25103  1  6
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 26106  1  0
 29107  1  0
 30108  1  0
 30109  1  0
 34110  1  0
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 34112  1  0
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 43119  1  0
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 48123  1  0
 50124  1  0
 53125  1  0
 58126  1  0
 60127  1  0
 62128  1  0
 63129  1  0
 65130  1  0
M  CHG  2  55   1  57  -1
M  END
Download

3D SDF for NP0004300 (Arylomycin B7)


  Mrv1652307012117513D          

130132  0  0  0  0            999 V2000
   16.8829   -1.0341    2.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0351    0.2432    2.6455 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9546   -0.0762    1.6255 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6387   -0.4284    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0792    1.1265    1.4631 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0113    0.8711    0.4427 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1170   -0.2464    0.8320 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0843   -0.5195   -0.2272 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2307    0.6859   -0.4838 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1901    0.3596   -1.5477 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3177    1.5161   -1.8791 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5650    2.0294   -0.6926 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6550    3.1946   -1.0891 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6428    2.6836   -2.1123 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8239    1.6260   -1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    1.7081   -0.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    0.5478   -2.2579 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195    0.4556   -3.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -0.3439   -1.5023 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2224   -1.6466   -1.3216 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5555   -2.1766   -2.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829   -0.7811   -2.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -1.1429   -3.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018   -0.8028   -1.5560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -1.2676   -2.2951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6195   -0.1810   -3.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887   -1.5390   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   -0.8142   -0.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549   -2.6215   -1.7676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496   -2.9883   -1.0212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4451   -1.8961   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105   -0.8411   -1.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7094   -1.9335   -0.4639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1233   -3.0762    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6326   -0.8300   -0.8440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7826   -1.6241   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4076   -2.1528   -2.5787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0459   -1.8463   -0.9414 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3383   -1.1623   -1.0050 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0282   -1.8345   -2.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2454   -1.4585    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1990   -2.7647    0.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1103   -0.7399    0.9368 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4387   -0.2017    0.8804 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.1245   -0.1775   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7312   -0.5662   -1.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4432    0.3822   -0.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5720    1.2025    1.5207 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2462    1.8073    1.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0621    1.5753    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8997    2.0296    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9236    2.7236    3.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7360    3.2135    3.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1411    2.9791    3.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1410    3.6707    4.9443 N   0  3  0  0  0  4  0  0  0  0  0  0
  -10.1596    3.5480    5.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1622    4.4867    5.3624 O   0  5  0  0  0  1  0  0  0  0  0  0
  -12.2572    2.4956    3.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5359    1.3105    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0283    0.9256    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0211   -0.0222    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4892   -0.5631    1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9915   -0.1657    2.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0069    0.7552    2.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4010    1.0141    4.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3065   -1.9241    2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7566   -0.9789    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2327   -1.1314    3.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6952    1.0047    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6400    0.5586    3.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3897   -0.9399    2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0383    0.4794   -0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4573   -1.1397    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9035   -0.8812   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7017    2.0114    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6207    1.3497    2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    0.6492   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4279    1.8200    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6791   -1.1782    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5532    0.0364    1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4351   -1.3799    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6152   -0.7897   -1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6744    0.9585    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7965    1.5416   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5905   -0.5140   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7344   -0.0018   -2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6549    1.2066   -2.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    2.3249   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9668    1.2630   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2916    2.4462    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2609    3.9772   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047    3.4994   -0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174    2.4091   -3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9785    3.5620   -2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6189    0.6295   -3.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193   -0.5206   -4.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557    1.2389   -4.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    0.0377   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361   -1.3497   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -2.3574   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138   -3.0349   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650   -0.5076   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -2.1254   -2.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -0.2179   -4.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -0.3921   -3.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230    0.8118   -2.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -3.1802   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1996   -3.3184    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906   -3.8841   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3797   -3.4661    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2701   -3.9800   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0677   -2.9278    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1669   -0.2670   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1678   -2.7911   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1562   -0.1244   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4316   -1.0567   -2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2724   -2.3912   -2.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7714   -2.5688   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.1042   -0.8561    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1197    0.1317   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2699    1.7607    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0878    0.9959    2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0539    1.2691    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8929    3.1530    3.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2364    2.6846    3.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3554    1.4915   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6326   -1.2504    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5383   -0.6157    3.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0184    0.6174    4.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  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
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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  9 83  1  0  0  0  0
  9 84  1  0  0  0  0
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 12 90  1  0  0  0  0
 13 91  1  0  0  0  0
 13 92  1  0  0  0  0
 14 93  1  0  0  0  0
 14 94  1  0  0  0  0
 18 95  1  0  0  0  0
 18 96  1  0  0  0  0
 18 97  1  0  0  0  0
 19 98  1  1  0  0  0
 20 99  1  0  0  0  0
 20100  1  0  0  0  0
 21101  1  0  0  0  0
 24102  1  0  0  0  0
 25103  1  6  0  0  0
 26104  1  0  0  0  0
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 26106  1  0  0  0  0
 29107  1  0  0  0  0
 30108  1  0  0  0  0
 30109  1  0  0  0  0
 34110  1  0  0  0  0
 34111  1  0  0  0  0
 34112  1  0  0  0  0
 35113  1  6  0  0  0
 38114  1  0  0  0  0
 39115  1  6  0  0  0
 40116  1  0  0  0  0
 40117  1  0  0  0  0
 40118  1  0  0  0  0
 43119  1  0  0  0  0
 44120  1  1  0  0  0
 47121  1  0  0  0  0
 48122  1  0  0  0  0
 48123  1  0  0  0  0
 50124  1  0  0  0  0
 53125  1  0  0  0  0
 58126  1  0  0  0  0
 60127  1  0  0  0  0
 62128  1  0  0  0  0
 63129  1  0  0  0  0
 65130  1  0  0  0  0
M  CHG  2  55   1  57  -1
M  END
> <DATABASE_ID>
NP0004300

> <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])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([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/C45H65N7O13/c1-7-26(2)16-14-12-10-8-9-11-13-15-17-37(55)50(5)35(25-53)43(60)47-27(3)41(58)46-24-38(56)51(6)39-30-18-19-36(54)31(23-30)32-20-29(22-34(40(32)57)52(64)65)21-33(45(62)63)49-42(59)28(4)48-44(39)61/h18-20,22-23,26-28,33,35,39,53-54,57H,7-17,21,24-25H2,1-6H3,(H,46,58)(H,47,60)(H,48,61)(H,49,59)(H,62,63)/t26-,27+,28-,33-,35+,39+/m0/s1

> <INCHI_KEY>
VEAKNBDBVBJRRJ-DORYWWEISA-N

> <FORMULA>
C45H65N7O13

> <MOLECULAR_WEIGHT>
912.051

> <EXACT_MASS>
911.464035181

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
99.03026716526091

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(8S,11S,14R)-8-carboxy-14-{2-[(2R)-2-[(2R)-2-[(12S)-N,12-dimethyltetradecanamido]-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>
3.76

> <JCHEM_LOGP>
3.2978531046666664

> <ALOGPS_LOGS>
-5.39

> <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>
236.90130000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(8S,11S,14R)-8-carboxy-14-{2-[(2R)-2-[(2R)-2-[(12S)-N,12-dimethyltetradecanamido]-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

$$$$
Download

3D-SDF for NP0004300 (Arylomycin B7)

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
   16.8829   -1.0341    2.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0351    0.2432    2.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9546   -0.0762    1.6255 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6387   -0.4284    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0792    1.1265    1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0113    0.8711    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1170   -0.2464    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0843   -0.5195   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2307    0.6859   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
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 63129  1  0
 65130  1  0
M  CHG  2  55   1  57  -1
M  END
Download

PDB for NP0004300 (Arylomycin B7)

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      16.883  -1.034   2.747  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.035   0.243   2.646  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.955  -0.076   1.626  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.639  -0.428   0.313  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.079   1.127   1.463  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.011   0.871   0.443  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.117  -0.246   0.832  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.084  -0.520  -0.227  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.231   0.686  -0.484  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.190   0.360  -1.548  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.318   1.516  -1.879  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.565   2.029  -0.693  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.655   3.195  -1.089  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.643   2.684  -2.112  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.824   1.626  -1.513  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.637   1.708  -0.247  0.00  0.00           O+0
HETATM   17  N   UNK     0       4.244   0.548  -2.258  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.519   0.456  -3.659  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.365  -0.344  -1.502  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.222  -1.647  -1.322  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.556  -2.177  -2.538  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.183  -0.781  -2.222  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.234  -1.143  -3.410  0.00  0.00           O+0
HETATM   24  N   UNK     0       0.902  -0.803  -1.556  0.00  0.00           N+0
HETATM   25  C   UNK     0      -0.257  -1.268  -2.295  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.620  -0.181  -3.336  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.389  -1.539  -1.423  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.565  -0.814  -0.409  0.00  0.00           O+0
HETATM   29  N   UNK     0      -2.255  -2.622  -1.768  0.00  0.00           N+0
HETATM   30  C   UNK     0      -3.450  -2.988  -1.021  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.445  -1.896  -1.050  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.111  -0.841  -1.672  0.00  0.00           O+0
HETATM   33  N   UNK     0      -5.709  -1.934  -0.464  0.00  0.00           N+0
HETATM   34  C   UNK     0      -6.123  -3.076   0.305  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.633  -0.830  -0.844  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.783  -1.624  -1.425  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.408  -2.153  -2.579  0.00  0.00           O+0
HETATM   38  N   UNK     0      -9.046  -1.846  -0.941  0.00  0.00           N+0
HETATM   39  C   UNK     0     -10.338  -1.162  -1.005  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.028  -1.835  -2.236  0.00  0.00           C+0
HETATM   41  C   UNK     0     -11.245  -1.458   0.119  0.00  0.00           C+0
HETATM   42  O   UNK     0     -11.199  -2.765   0.402  0.00  0.00           O+0
HETATM   43  N   UNK     0     -12.110  -0.740   0.937  0.00  0.00           N+0
HETATM   44  C   UNK     0     -13.439  -0.202   0.880  0.00  0.00           C+0
HETATM   45  C   UNK     0     -14.124  -0.178  -0.396  0.00  0.00           C+0
HETATM   46  O   UNK     0     -13.731  -0.566  -1.490  0.00  0.00           O+0
HETATM   47  O   UNK     0     -15.443   0.382  -0.347  0.00  0.00           O+0
HETATM   48  C   UNK     0     -13.572   1.202   1.521  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.246   1.807   1.876  0.00  0.00           C+0
HETATM   50  C   UNK     0     -11.062   1.575   1.237  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.900   2.030   1.881  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.924   2.724   3.078  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.736   3.213   3.647  0.00  0.00           O+0
HETATM   54  C   UNK     0     -11.141   2.979   3.732  0.00  0.00           C+0
HETATM   55  N   UNK     0     -11.141   3.671   4.944  0.00  0.00           N+1
HETATM   56  O   UNK     0     -10.160   3.548   5.709  0.00  0.00           O+0
HETATM   57  O   UNK     0     -12.162   4.487   5.362  0.00  0.00           O-1
HETATM   58  C   UNK     0     -12.257   2.496   3.089  0.00  0.00           C+0
HETATM   59  C   UNK     0      -8.536   1.311   1.635  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.028   0.926   0.405  0.00  0.00           C+0
HETATM   61  C   UNK     0      -7.021  -0.022   0.365  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.489  -0.563   1.529  0.00  0.00           C+0
HETATM   63  C   UNK     0      -6.992  -0.166   2.772  0.00  0.00           C+0
HETATM   64  C   UNK     0      -8.007   0.755   2.835  0.00  0.00           C+0
HETATM   65  O   UNK     0      -8.401   1.014   4.120  0.00  0.00           O+0
HETATM   66  H   UNK     0      16.306  -1.924   2.431  0.00  0.00           H+0
HETATM   67  H   UNK     0      17.757  -0.979   2.059  0.00  0.00           H+0
HETATM   68  H   UNK     0      17.233  -1.131   3.793  0.00  0.00           H+0
HETATM   69  H   UNK     0      16.695   1.005   2.199  0.00  0.00           H+0
HETATM   70  H   UNK     0      15.640   0.559   3.620  0.00  0.00           H+0
HETATM   71  H   UNK     0      14.390  -0.940   2.016  0.00  0.00           H+0
HETATM   72  H   UNK     0      16.038   0.479  -0.175  0.00  0.00           H+0
HETATM   73  H   UNK     0      16.457  -1.140   0.502  0.00  0.00           H+0
HETATM   74  H   UNK     0      14.903  -0.881  -0.392  0.00  0.00           H+0
HETATM   75  H   UNK     0      14.702   2.011   1.174  0.00  0.00           H+0
HETATM   76  H   UNK     0      13.621   1.350   2.454  0.00  0.00           H+0
HETATM   77  H   UNK     0      13.539   0.649  -0.527  0.00  0.00           H+0
HETATM   78  H   UNK     0      12.428   1.820   0.254  0.00  0.00           H+0
HETATM   79  H   UNK     0      12.679  -1.178   1.077  0.00  0.00           H+0
HETATM   80  H   UNK     0      11.553   0.036   1.771  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.435  -1.380   0.050  0.00  0.00           H+0
HETATM   82  H   UNK     0      11.615  -0.790  -1.189  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.674   0.959   0.433  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.797   1.542  -0.861  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.591  -0.514  -1.194  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.734  -0.002  -2.471  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.655   1.207  -2.720  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.975   2.325  -2.287  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.967   1.263  -0.177  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.292   2.446   0.028  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.261   3.977  -1.534  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.105   3.499  -0.197  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.117   2.409  -3.053  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.979   3.562  -2.342  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.619   0.630  -3.795  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.319  -0.521  -4.096  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.956   1.239  -4.208  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.236   0.038  -0.489  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.136  -1.350  -0.764  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.658  -2.357  -0.689  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.114  -3.035  -2.754  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.765  -0.508  -0.573  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.034  -2.125  -2.974  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.125  -0.218  -4.181  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.599  -0.392  -3.799  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.623   0.812  -2.912  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.012  -3.180  -2.609  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.200  -3.318   0.016  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.891  -3.884  -1.517  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.380  -3.466   1.022  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.270  -3.980  -0.394  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.068  -2.928   0.878  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.167  -0.267  -1.648  0.00  0.00           H+0
HETATM  114  H   UNK     0      -9.168  -2.791  -0.399  0.00  0.00           H+0
HETATM  115  H   UNK     0     -10.156  -0.124  -1.216  0.00  0.00           H+0
HETATM  116  H   UNK     0     -11.432  -1.057  -2.914  0.00  0.00           H+0
HETATM  117  H   UNK     0     -10.272  -2.391  -2.822  0.00  0.00           H+0
HETATM  118  H   UNK     0     -11.771  -2.569  -1.887  0.00  0.00           H+0
HETATM  119  H   UNK     0     -11.646  -0.578   1.945  0.00  0.00           H+0
HETATM  120  H   UNK     0     -14.104  -0.856   1.550  0.00  0.00           H+0
HETATM  121  H   UNK     0     -16.120   0.132  -1.084  0.00  0.00           H+0
HETATM  122  H   UNK     0     -14.270   1.761   0.947  0.00  0.00           H+0
HETATM  123  H   UNK     0     -14.088   0.996   2.509  0.00  0.00           H+0
HETATM  124  H   UNK     0     -11.054   1.269   0.134  0.00  0.00           H+0
HETATM  125  H   UNK     0      -7.893   3.153   3.092  0.00  0.00           H+0
HETATM  126  H   UNK     0     -13.236   2.685   3.595  0.00  0.00           H+0
HETATM  127  H   UNK     0      -8.355   1.492  -0.554  0.00  0.00           H+0
HETATM  128  H   UNK     0      -5.633  -1.250   1.523  0.00  0.00           H+0
HETATM  129  H   UNK     0      -6.538  -0.616   3.652  0.00  0.00           H+0
HETATM  130  H   UNK     0      -8.018   0.617   4.920  0.00  0.00           H+0
CONECT    1    2   66   67   68                                             
CONECT    2    1    3   69   70                                             
CONECT    3    2    4    5   71                                             
CONECT    4    3   72   73   74                                             
CONECT    5    3    6   75   76                                             
CONECT    6    5    7   77   78                                             
CONECT    7    6    8   79   80                                             
CONECT    8    7    9   81   82                                             
CONECT    9    8   10   83   84                                             
CONECT   10    9   11   85   86                                             
CONECT   11   10   12   87   88                                             
CONECT   12   11   13   89   90                                             
CONECT   13   12   14   91   92                                             
CONECT   14   13   15   93   94                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   95   96   97                                             
CONECT   19   17   20   22   98                                             
CONECT   20   19   21   99  100                                             
CONECT   21   20  101                                                       
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25  102                                                  
CONECT   25   24   26   27  103                                             
CONECT   26   25  104  105  106                                             
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30  107                                                  
CONECT   30   29   31  108  109                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33  110  111  112                                             
CONECT   35   33   36   61  113                                             
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39  114                                                  
CONECT   39   38   40   41  115                                             
CONECT   40   39  116  117  118                                             
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44  119                                                  
CONECT   44   43   45   48  120                                             
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45  121                                                       
CONECT   48   44   49  122  123                                             
CONECT   49   48   50   58                                                  
CONECT   50   49   51  124                                                  
CONECT   51   50   52   59                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52  125                                                       
CONECT   54   52   55   58                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   54   49  126                                                  
CONECT   59   51   60   64                                                  
CONECT   60   59   61  127                                                  
CONECT   61   60   62   35                                                  
CONECT   62   61   63  128                                                  
CONECT   63   62   64  129                                                  
CONECT   64   63   65   59                                                  
CONECT   65   64  130                                                       
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    2                                                            
CONECT   70    2                                                            
CONECT   71    3                                                            
CONECT   72    4                                                            
CONECT   73    4                                                            
CONECT   74    4                                                            
CONECT   75    5                                                            
CONECT   76    5                                                            
CONECT   77    6                                                            
CONECT   78    6                                                            
CONECT   79    7                                                            
CONECT   80    7                                                            
CONECT   81    8                                                            
CONECT   82    8                                                            
CONECT   83    9                                                            
CONECT   84    9                                                            
CONECT   85   10                                                            
CONECT   86   10                                                            
CONECT   87   11                                                            
CONECT   88   11                                                            
CONECT   89   12                                                            
CONECT   90   12                                                            
CONECT   91   13                                                            
CONECT   92   13                                                            
CONECT   93   14                                                            
CONECT   94   14                                                            
CONECT   95   18                                                            
CONECT   96   18                                                            
CONECT   97   18                                                            
CONECT   98   19                                                            
CONECT   99   20                                                            
CONECT  100   20                                                            
CONECT  101   21                                                            
CONECT  102   24                                                            
CONECT  103   25                                                            
CONECT  104   26                                                            
CONECT  105   26                                                            
CONECT  106   26                                                            
CONECT  107   29                                                            
CONECT  108   30                                                            
CONECT  109   30                                                            
CONECT  110   34                                                            
CONECT  111   34                                                            
CONECT  112   34                                                            
CONECT  113   35                                                            
CONECT  114   38                                                            
CONECT  115   39                                                            
CONECT  116   40                                                            
CONECT  117   40                                                            
CONECT  118   40                                                            
CONECT  119   43                                                            
CONECT  120   44                                                            
CONECT  121   47                                                            
CONECT  122   48                                                            
CONECT  123   48                                                            
CONECT  124   50                                                            
CONECT  125   53                                                            
CONECT  126   58                                                            
CONECT  127   60                                                            
CONECT  128   62                                                            
CONECT  129   63                                                            
CONECT  130   65                                                            
MASTER        0    0    0    0    0    0    0    0  130    0  264    0
END
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3D PDB for NP0004300 (Arylomycin B7)

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SMILES for NP0004300 (Arylomycin B7)
[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])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([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]
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INCHI for NP0004300 (Arylomycin B7)
InChI=1S/C45H65N7O13/c1-7-26(2)16-14-12-10-8-9-11-13-15-17-37(55)50(5)35(25-53)43(60)47-27(3)41(58)46-24-38(56)51(6)39-30-18-19-36(54)31(23-30)32-20-29(22-34(40(32)57)52(64)65)21-33(45(62)63)49-42(59)28(4)48-44(39)61/h18-20,22-23,26-28,33,35,39,53-54,57H,7-17,21,24-25H2,1-6H3,(H,46,58)(H,47,60)(H,48,61)(H,49,59)(H,62,63)/t26-,27+,28-,33-,35+,39+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(11S)-14-(2-{[(2R)-2-{[(2R)-2-(N,12-dimethyltetradecanamido)-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-carboxylateGenerator
Chemical FormulaC45H65N7O13
Average Mass912.0510 Da
Monoisotopic Mass911.46404 Da
IUPAC Name{[(8S,11S,14R)-8-carboxy-14-{2-[(2R)-2-[(2R)-2-[(12S)-N,12-dimethyltetradecanamido]-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[(8S,11S,14R)-8-carboxy-14-{2-[(2R)-2-[(2R)-2-[(12S)-N,12-dimethyltetradecanamido]-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 NumberNot Available
SMILES
CCC(C)CCCCCCCCCCC(=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/C45H65N7O13/c1-7-26(2)16-14-12-10-8-9-11-13-15-17-37(55)50(5)35(25-53)43(60)47-27(3)41(58)46-24-38(56)51(6)39-30-18-19-36(54)31(23-30)32-20-29(22-34(40(32)57)52(64)65)21-33(45(62)63)49-42(59)28(4)48-44(39)61/h18-20,22-23,26-28,33,35,39,53-54,57H,7-17,21,24-25H2,1-6H3,(H,46,58)(H,47,60)(H,48,61)(H,49,59)(H,62,63)/t26?,27-,28+,33?,35-,39?/m1/s1
InChI KeyVEAKNBDBVBJRRJ-DORYWWEISA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces sp. Tu 6075Bacteria
Streptomyces sp. Tue 6075NPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.76ALOGPS
logP3.3ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)3.16ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area298.15 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity236.9 m³·mol⁻¹ChemAxon
Polarizability99.03 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA000816  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78445573  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11983065  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References