NP-MRD: Showing NP-Card for Persipeptide B (NP0010516)

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Record Information

Version

2.0

Created at

2021-01-05 20:00:36 UTC

Updated at

2021-07-15 17:06:19 UTC

NP-MRD ID

NP0010516

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Persipeptide B

Provided By

NPAtlas

Description

PERSIPEPTIDE B belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Persipeptide B is found in Streptomyces. Based on a literature review very few articles have been published on PERSIPEPTIDE B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121333D          

 94 96  0  0  0  0            999 V2000
   -1.5209    4.6923   -1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    3.9207   -0.7360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6911    3.5884   -1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    2.7209    0.0209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1404    2.0539    0.6852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318    0.6917    0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281    0.3639    2.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -0.4049    0.0140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6234   -0.1848   -1.3023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3190   -1.2834   -2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1074   -0.0862   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260   -1.6973    0.5836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422   -1.8809    1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -2.8758    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567   -3.9636    0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557   -2.9212   -0.0340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7274   -4.2303   -0.7428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0965   -5.3676    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -4.3746   -2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196   -2.9072    1.1527 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156   -2.4217    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530   -3.1116    1.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967   -1.2020    0.5004 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4326   -1.4653   -0.7081 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6540   -2.2284   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559   -1.6093   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0260   -2.3161   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931   -3.6922   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -4.3419   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296   -3.5998   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -0.2300    1.3691 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070   -0.5868    2.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    1.1393    1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    1.8375    2.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414    1.8570    0.5165 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7789    2.6251   -0.5106 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6261    3.5778    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041    4.8363    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    5.7244    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514    5.2692    1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6972    3.9986    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    3.1510    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    2.8714    1.2582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016    3.2854    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993    4.2198    1.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502    5.2843   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    5.4310   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256    4.0873   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707    4.6021    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550    4.5457   -1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867    3.0500   -2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611    3.0387   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108    2.0930   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532    2.6749    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174   -0.3824   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023    0.7437   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960   -2.2714   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785   -1.0833   -3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822   -1.2140   -2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5826   -1.0796   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5163    0.3350   -2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4375    0.5445   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1686   -1.1901    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767   -2.9129    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839   -1.8982    2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -2.0541   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -4.2292   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922   -5.9364   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -5.0430    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -6.0804    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -3.4523   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087   -4.7731   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360   -5.1715   -2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -3.2918    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -0.7190    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -0.4597   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745   -1.9771   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821   -0.5399   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9791   -1.8010    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9396   -4.2284   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806   -5.4272   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -4.1888   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262    0.0198    2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589   -0.2065    3.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953   -1.6238    2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    1.2497    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    1.8923   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    3.1606   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357    5.1428    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    6.7300    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    5.9662    2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6888    3.7129    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061    2.1513    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    3.3376    2.0335 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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 35 43  1  0  0  0  0
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 30 25  1  0  0  0  0
 42 37  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  2 49  1  1  0  0  0
  3 50  1  0  0  0  0
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  3 52  1  0  0  0  0
  4 53  1  6  0  0  0
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 11 62  1  0  0  0  0
 13 63  1  0  0  0  0
 13 64  1  0  0  0  0
 13 65  1  0  0  0  0
 16 66  1  6  0  0  0
 17 67  1  6  0  0  0
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 19 72  1  0  0  0  0
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 20 74  1  0  0  0  0
 23 75  1  6  0  0  0
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 26 78  1  0  0  0  0
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 41 92  1  0  0  0  0
 42 93  1  0  0  0  0
 43 94  1  0  0  0  0
M  END

     RDKit          3D

 94 96  0  0  0  0  0  0  0  0999 V2000
   -1.5209    4.6923   -1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    3.9207   -0.7360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6911    3.5884   -1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    2.7209    0.0209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1404    2.0539    0.6852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318    0.6917    0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281    0.3639    2.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -0.4049    0.0140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6234   -0.1848   -1.3023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3190   -1.2834   -2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1074   -0.0862   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260   -1.6973    0.5836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422   -1.8809    1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -2.8758    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567   -3.9636    0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557   -2.9212   -0.0340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7274   -4.2303   -0.7428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0965   -5.3676    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -4.3746   -2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196   -2.9072    1.1527 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156   -2.4217    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530   -3.1116    1.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967   -1.2020    0.5004 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4326   -1.4653   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -2.2284   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559   -1.6093   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0260   -2.3161   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931   -3.6922   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6296   -3.5998   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -0.2300    1.3691 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070   -0.5868    2.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    1.1393    1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    1.8375    2.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7789    2.6251   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261    3.5778    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041    4.8363    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    5.7244    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514    5.2692    1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6972    3.9986    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    3.1510    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    2.8714    1.2582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016    3.2854    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993    4.2198    1.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502    5.2843   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    5.4310   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256    4.0873   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707    4.6021    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550    4.5457   -1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867    3.0500   -2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611    3.0387   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108    2.0930   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121333D          

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M  END
> <DATABASE_ID>
NP0010516

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@]1([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H49N5O5/c1-21(2)28-32(42)36-26(19-24-15-11-9-12-16-24)34(44)39(7)27(20-25-17-13-10-14-18-25)31(41)38-29(22(3)4)35(45)40(8)30(23(5)6)33(43)37-28/h9-18,21-23,26-30H,19-20H2,1-8H3,(H,36,42)(H,37,43)(H,38,41)/t26-,27-,28-,29-,30-/m0/s1

> <INCHI_KEY>
DODNTHZJBKKFNW-IIZANFQQSA-N

> <FORMULA>
C35H49N5O5

> <MOLECULAR_WEIGHT>
619.807

> <EXACT_MASS>
619.373369698

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.16934752375784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15S)-6,9-dibenzyl-1,7-dimethyl-3,12,15-tris(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11,14-pentone

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.7398955440000003

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.374793049485177

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.928474091073218

> <JCHEM_PKA_STRONGEST_BASIC>
-2.792818909541183

> <JCHEM_POLAR_SURFACE_AREA>
127.91999999999999

> <JCHEM_REFRACTIVITY>
172.5052

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S)-6,9-dibenzyl-3,12,15-triisopropyl-1,7-dimethyl-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11,14-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 96  0  0  0  0  0  0  0  0999 V2000
   -1.5209    4.6923   -1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    3.9207   -0.7360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6911    3.5884   -1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    2.7209    0.0209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1404    2.0539    0.6852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318    0.6917    0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281    0.3639    2.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -0.4049    0.0140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6234   -0.1848   -1.3023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3190   -1.2834   -2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1074   -0.0862   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260   -1.6973    0.5836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422   -1.8809    1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -2.8758    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567   -3.9636    0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557   -2.9212   -0.0340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7274   -4.2303   -0.7428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0965   -5.3676    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -4.3746   -2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196   -2.9072    1.1527 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156   -2.4217    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530   -3.1116    1.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967   -1.2020    0.5004 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4326   -1.4653   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -2.2284   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559   -1.6093   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0260   -2.3161   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931   -3.6922   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -4.3419   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296   -3.5998   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -0.2300    1.3691 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070   -0.5868    2.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    1.1393    1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    1.8375    2.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414    1.8570    0.5165 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7789    2.6251   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261    3.5778    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041    4.8363    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    5.7244    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514    5.2692    1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6972    3.9986    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    3.1510    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    2.8714    1.2582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016    3.2854    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993    4.2198    1.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502    5.2843   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    5.4310   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256    4.0873   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5960   -2.2714   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785   -1.0833   -3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822   -1.2140   -2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5826   -1.0796   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5163    0.3350   -2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4375    0.5445   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1686   -1.1901    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767   -2.9129    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839   -1.8982    2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -2.0541   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -4.2292   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922   -5.9364   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -5.0430    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -6.0804    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -3.4523   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087   -4.7731   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360   -5.1715   -2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -3.2918    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -0.7190    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -0.4597   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745   -1.9771   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821   -0.5399   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9791   -1.8010    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9396   -4.2284   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806   -5.4272   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -4.1888   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262    0.0198    2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589   -0.2065    3.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953   -1.6238    2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    1.2497    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    1.8923   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    3.1606   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357    5.1428    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    6.7300    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    5.9662    2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6888    3.7129    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061    2.1513    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    3.3376    2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 35 43  1  0
 43 44  1  0
 44 45  2  0
 44  4  1  0
 30 25  1  0
 42 37  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  1
  3 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  6
  5 54  1  0
  8 55  1  6
  9 56  1  6
 10 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 11 62  1  0
 13 63  1  0
 13 64  1  0
 13 65  1  0
 16 66  1  6
 17 67  1  6
 18 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  0
 23 75  1  6
 24 76  1  0
 24 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
 35 86  1  6
 36 87  1  0
 36 88  1  0
 38 89  1  0
 39 90  1  0
 40 91  1  0
 41 92  1  0
 42 93  1  0
 43 94  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.521   4.692  -1.465  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.567   3.921  -0.736  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.691   3.588  -1.655  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.016   2.721   0.021  0.00  0.00           C+0
HETATM    5  N   UNK     0      -3.140   2.054   0.685  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.232   0.692   0.963  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.628   0.364   2.137  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.910  -0.405   0.014  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.623  -0.185  -1.302  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.319  -1.283  -2.293  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.107  -0.086  -1.151  0.00  0.00           C+0
HETATM   12  N   UNK     0      -3.226  -1.697   0.584  0.00  0.00           N+0
HETATM   13  C   UNK     0      -4.342  -1.881   1.527  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.482  -2.876   0.269  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.157  -3.964   0.262  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.056  -2.921  -0.034  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.727  -4.230  -0.743  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.097  -5.368   0.181  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.480  -4.375  -2.043  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.220  -2.907   1.153  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.116  -2.422   1.168  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.953  -3.112   1.816  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.597  -1.202   0.500  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.433  -1.465  -0.708  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.654  -2.228  -0.523  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.856  -1.609  -0.293  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.026  -2.316  -0.114  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.993  -3.692  -0.166  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.803  -4.342  -0.395  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.630  -3.600  -0.573  0.00  0.00           C+0
HETATM   31  N   UNK     0       2.209  -0.230   1.369  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.307  -0.587   2.263  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.810   1.139   1.446  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.252   1.837   2.430  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.941   1.857   0.517  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.779   2.625  -0.511  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.626   3.578   0.239  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.204   4.836   0.531  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.022   5.724   1.240  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.251   5.269   1.618  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.697   3.999   1.332  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.878   3.151   0.639  0.00  0.00           C+0
HETATM   43  N   UNK     0       0.222   2.871   1.258  0.00  0.00           N+0
HETATM   44  C   UNK     0      -1.102   3.285   1.044  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.599   4.220   1.763  0.00  0.00           O+0
HETATM   46  H   UNK     0      -0.950   5.284  -0.753  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.069   5.431  -2.113  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.926   4.087  -2.169  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.971   4.602   0.065  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.155   4.546  -1.972  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.387   3.050  -2.566  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.461   3.039  -1.064  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.511   2.093  -0.707  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.953   2.675   0.978  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.817  -0.382  -0.179  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.202   0.744  -1.739  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.596  -2.271  -1.917  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.978  -1.083  -3.184  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.282  -1.214  -2.685  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.583  -1.080  -1.027  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.516   0.335  -2.099  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.438   0.545  -0.303  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.169  -1.190   1.335  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.777  -2.913   1.367  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.984  -1.898   2.577  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.788  -2.054  -0.675  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.348  -4.229  -0.926  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.992  -5.936  -0.173  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.321  -5.043   1.214  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.239  -6.080   0.246  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.423  -3.452  -2.620  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.509  -4.773  -1.903  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.936  -5.172  -2.627  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.668  -3.292   2.030  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.647  -0.719   0.080  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.617  -0.460  -1.192  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.775  -1.977  -1.480  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.882  -0.540  -0.251  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.979  -1.801   0.069  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.940  -4.228  -0.020  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.781  -5.427  -0.437  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.739  -4.189  -0.748  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.226   0.020   2.005  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.059  -0.207   3.302  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.595  -1.624   2.261  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.192   1.250   0.007  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.352   1.892  -1.079  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.028   3.161  -1.141  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.236   5.143   0.213  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.648   6.730   1.456  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.886   5.966   2.171  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.689   3.713   1.669  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.206   2.151   0.404  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.761   3.338   2.034  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3    4   49                                             
CONECT    3    2   50   51   52                                             
CONECT    4    2    5   44   53                                             
CONECT    5    4    6   54                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12   55                                             
CONECT    9    8   10   11   56                                             
CONECT   10    9   57   58   59                                             
CONECT   11    9   60   61   62                                             
CONECT   12    8   13   14                                                  
CONECT   13   12   63   64   65                                             
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20   66                                             
CONECT   17   16   18   19   67                                             
CONECT   18   17   68   69   70                                             
CONECT   19   17   71   72   73                                             
CONECT   20   16   21   74                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   31   75                                             
CONECT   24   23   25   76   77                                             
CONECT   25   24   26   30                                                  
CONECT   26   25   27   78                                                  
CONECT   27   26   28   79                                                  
CONECT   28   27   29   80                                                  
CONECT   29   28   30   81                                                  
CONECT   30   29   25   82                                                  
CONECT   31   23   32   33                                                  
CONECT   32   31   83   84   85                                             
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   43   86                                             
CONECT   36   35   37   87   88                                             
CONECT   37   36   38   42                                                  
CONECT   38   37   39   89                                                  
CONECT   39   38   40   90                                                  
CONECT   40   39   41   91                                                  
CONECT   41   40   42   92                                                  
CONECT   42   41   37   93                                                  
CONECT   43   35   44   94                                                  
CONECT   44   43   45    4                                                  
CONECT   45   44                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   43                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  192    0
END

RDKit          3D

94 96  0  0  0  0  0  0  0  0999 V2000
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 43 94  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₅H₄₉N₅O₅

Average Mass

619.8070 Da

Monoisotopic Mass

619.37337 Da

IUPAC Name

(3S,6S,9S,12S,15S)-6,9-dibenzyl-1,7-dimethyl-3,12,15-tris(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11,14-pentone

Traditional Name

(3S,6S,9S,12S,15S)-6,9-dibenzyl-3,12,15-triisopropyl-1,7-dimethyl-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11,14-pentone

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC1=O)C(C)C

InChI Identifier

InChI=1S/C35H49N5O5/c1-21(2)28-32(42)36-26(19-24-15-11-9-12-16-24)34(44)39(7)27(20-25-17-13-10-14-18-25)31(41)38-29(22(3)4)35(45)40(8)30(23(5)6)33(43)37-28/h9-18,21-23,26-30H,19-20H2,1-8H3,(H,36,42)(H,37,43)(H,38,41)/t26-,27-,28-,29-,30-/m0/s1

InChI Key

DODNTHZJBKKFNW-IIZANFQQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	22153873

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	3.08	ALOGPS
logP	3.74	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	10.93	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	127.92 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	172.51 m³·mol⁻¹	ChemAxon
Polarizability	68.17 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA014082

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28491703

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57402368

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Persipeptide B (NP0010516)

MOL for NP0010516 (Persipeptide B)

3D MOL for NP0010516 (Persipeptide B)

3D SDF for NP0010516 (Persipeptide B)

3D-SDF for NP0010516 (Persipeptide B)

PDB for NP0010516 (Persipeptide B)

3D PDB for NP0010516 (Persipeptide B)

SMILES for NP0010516 (Persipeptide B)

INCHI for NP0010516 (Persipeptide B)

Structure for NP0010516 (Persipeptide B)

3D Structure for NP0010516 (Persipeptide B)