NP-MRD: Showing NP-Card for (8z)-9-{[(5s)-5-{[(2r,3s)-1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}butylidene]amino}-6-{[(1r,2s)-1-{[(3r)-1-hydroxy-2-oxoazepan-3-yl]-c-hydroxycarbonimidoyl}-1-methylbutan-2-yl]oxy}-6-oxohexyl](hydroxy)carbamoyl}non-8-enoic acid (NP0321421)

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Record Information

Version

2.0

Created at

2022-09-11 23:37:15 UTC

Updated at

2022-09-11 23:37:15 UTC

NP-MRD ID

NP0321421

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(8z)-9-{[(5s)-5-{[(2r,3s)-1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}butylidene]amino}-6-{[(1r,2s)-1-{[(3r)-1-hydroxy-2-oxoazepan-3-yl]-c-hydroxycarbonimidoyl}-1-methylbutan-2-yl]oxy}-6-oxohexyl](hydroxy)carbamoyl}non-8-enoic acid

Description

(8Z)-9-{[(5S)-5-{[(2R,3S)-1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}butylidene]amino}-6-{[(1R,2S)-1-{[(3R)-1-hydroxy-2-oxoazepan-3-yl]-C-hydroxycarbonimidoyl}-1-methylbutan-2-yl]oxy}-6-oxohexyl](hydroxy)carbamoyl}non-8-enoic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. (8z)-9-{[(5s)-5-{[(2r,3s)-1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}butylidene]amino}-6-{[(1r,2s)-1-{[(3r)-1-hydroxy-2-oxoazepan-3-yl]-c-hydroxycarbonimidoyl}-1-methylbutan-2-yl]oxy}-6-oxohexyl](hydroxy)carbamoyl}non-8-enoic acid is found in Mycobacterium avium. Based on a literature review very few articles have been published on (8Z)-9-{[(5S)-5-{[(2R,3S)-1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}butylidene]amino}-6-{[(1R,2S)-1-{[(3R)-1-hydroxy-2-oxoazepan-3-yl]-C-hydroxycarbonimidoyl}-1-methylbutan-2-yl]oxy}-6-oxohexyl](hydroxy)carbamoyl}non-8-enoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122201372D          

 57 58  0  0  1  0            999 V2000
    7.3112  -10.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257  -10.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257   -9.6060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3112   -9.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5967   -9.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5967  -10.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8823   -9.1935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1678   -9.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533   -9.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389   -9.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244   -9.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -9.6060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099  -10.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954   -9.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810   -9.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954   -8.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810   -7.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -8.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480   -7.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -8.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -7.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914   -8.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059   -7.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203   -8.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203   -9.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348   -7.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8823   -8.3685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1678   -7.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533   -8.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1678   -7.1310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8823   -6.7185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8823   -5.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1678   -5.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5967   -5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5967   -4.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112   -4.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257   -4.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257   -5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112   -5.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112   -6.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533   -6.7185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7389   -7.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533   -5.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7402   -9.1935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7402   -8.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4546   -9.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1691   -9.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4546  -10.4310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1691  -10.8435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8507  -10.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6391  -10.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9405  -11.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5280  -12.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7122  -12.2273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4690  -13.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1074  -11.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3395  -11.9676    0.0000 O   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  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  6  0  0  0
 27 28  2  0  0  0  0
 28 29  1  4  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  6  0  0  0
  3 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  4  0  0  0
 46 48  2  0  0  0  0
 49 48  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 49 56  1  0  0  0  0
 56 57  2  0  0  0  0
M  END

     RDKit          3D

116117  0  0  0  0  0  0  0  0999 V2000
   -3.7639    0.3989   -5.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707    1.7678   -4.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466    1.8008   -4.9311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2160    0.8269   -4.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697   -0.1614   -4.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387   -0.2355   -5.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415   -1.1444   -3.5049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8065   -1.1765   -2.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -2.1641   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -2.2780   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   -3.2559    0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455   -3.4650    2.0144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459   -4.4656    2.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -2.6371    3.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211   -2.9520    4.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -1.5652    3.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398   -0.7532    4.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224   -0.5845    5.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292   -1.3505    6.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945   -0.6084    7.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106   -1.3520    8.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -0.7769    9.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607    0.6623    9.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    1.1987   11.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191    2.4035   11.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980    0.4053   12.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -0.8362   -3.0560 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -1.2735   -3.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -0.6723   -2.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567   -2.4143   -4.1482 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7204   -3.3759   -3.5238 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292   -3.2669   -3.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334   -2.1048   -3.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132   -4.3962   -2.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445   -5.6033   -2.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -6.6856   -1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8860   -6.6049   -1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5537   -5.4210   -1.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276   -4.3391   -2.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6728   -3.1848   -2.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437   -2.0313   -5.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2032   -3.3196   -6.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -1.4666   -5.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    3.1426   -4.2583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9293    3.1466   -2.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358    3.4261   -4.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    2.5100   -4.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376    4.4684   -3.7918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278    5.5886   -3.1522 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3068    6.9078   -3.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490    8.0351   -2.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    8.4261   -2.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    7.7087   -0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    6.6253   -0.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328    6.4034    0.4847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    5.7622   -1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935    5.1024   -1.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   -0.3569   -4.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125    0.1853   -6.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848    0.4145   -5.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547    2.4697   -5.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151    2.0814   -3.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    1.7597   -5.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850   -2.1567   -3.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -0.1290   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427   -1.4306   -2.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -1.8013   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154   -3.1150   -1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153   -2.7425   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748   -1.2935    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809   -2.9411    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297   -4.2083    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535   -5.3464    2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043   -1.4070    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735    0.0338    3.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -0.5811    6.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299    0.5521    5.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -2.3701    6.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5802   -1.2618    5.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9525    0.4115    7.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911   -0.5729    7.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972   -1.3683    7.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -2.4023    8.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743   -0.8688   10.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -1.3445   10.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2201    0.7609    9.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875    1.2602    9.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289    0.6756   13.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -0.5179   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -3.0114   -4.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4882   -1.9692   -3.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0598   -7.6258   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55116  1  0
M  END


  Mrv1652309122201372D          

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  1  2  1  0  0  0  0
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  5  7  1  0  0  0  0
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  7 27  1  6  0  0  0
 27 28  2  0  0  0  0
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 30 41  1  0  0  0  0
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 41 43  1  6  0  0  0
  3 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  4  0  0  0
 46 48  2  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 49 56  1  0  0  0  0
 56 57  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0321421

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](OC(=O)[C@H](CCCCN(O)C(=O)\C=C/CCCCCCC(O)=O)N=C(O)[C@H](N=C(O)C1=CC=CC=C1O)[C@H](C)O)[C@@H](C)C(O)=N[C@@H]1CCCCN(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H59N5O13/c1-4-31(25(2)35(50)40-28-18-13-16-24-44(56)38(28)53)57-39(54)29(41-37(52)34(26(3)45)42-36(51)27-17-11-12-20-30(27)46)19-14-15-23-43(55)32(47)21-9-7-5-6-8-10-22-33(48)49/h9,11-12,17,20-21,25-26,28-29,31,34,45-46,55-56H,4-8,10,13-16,18-19,22-24H2,1-3H3,(H,40,50)(H,41,52)(H,42,51)(H,48,49)/b21-9-/t25-,26+,28-,29+,31+,34-/m1/s1

> <INCHI_KEY>
IKDYVUBIUXZCLQ-XYMPJKOVSA-N

> <FORMULA>
C39H59N5O13

> <MOLECULAR_WEIGHT>
805.923

> <EXACT_MASS>
805.41093698

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
83.9143192568894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8Z)-9-{[(5S)-5-{[(2R,3S)-1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}butylidene]amino}-6-{[(1R,2S)-1-{[(3R)-1-hydroxy-2-oxoazepan-3-yl]-C-hydroxycarbonimidoyl}-1-methylbutan-2-yl]oxy}-6-oxohexyl](hydroxy)carbamoyl}non-8-enoic acid

> <JCHEM_LOGP>
5.486890479475416

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.716448305279702

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.205635092368723

> <JCHEM_PKA_STRONGEST_BASIC>
1.4257709752509642

> <JCHEM_POLAR_SURFACE_AREA>
282.90999999999997

> <JCHEM_REFRACTIVITY>
207.77540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(8Z)-9-{[(5S)-5-{[(2R,3S)-1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}butylidene]amino}-6-{[(1R,2S)-1-{[(3R)-1-hydroxy-2-oxoazepan-3-yl]-C-hydroxycarbonimidoyl}-1-methylbutan-2-yl]oxy}-6-oxohexyl](hydroxy)carbamoyl}non-8-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      13.648 -20.241   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.981 -19.471   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.981 -17.931   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.648 -17.161   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.314 -17.931   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.314 -19.471   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.980 -17.161   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.647 -17.931   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.313 -17.161   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.979 -17.931   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.646 -17.161   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.312 -17.931   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       4.312 -19.471   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.978 -17.161   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.644 -17.931   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.978 -15.621   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.644 -14.851   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.311 -15.621   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.023 -14.851   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.357 -15.621   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.690 -14.851   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.024 -15.621   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.358 -14.851   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.691 -15.621   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.691 -17.161   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -9.025 -14.851   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      10.980 -15.621   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       9.647 -14.851   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.313 -15.621   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.647 -13.311   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      10.980 -12.541   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      10.980 -11.001   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.647 -10.231   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.314 -10.231   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.314  -8.691   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.648  -7.921   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.981  -8.691   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.981 -10.231   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.648 -11.001   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.648 -12.541   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.313 -12.541   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.979 -13.311   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.313 -11.001   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      16.315 -17.161   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.315 -15.621   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.649 -17.931   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      18.982 -17.161   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      17.649 -19.471   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      18.982 -20.241   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.255 -19.374   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.726 -19.828   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.289 -21.261   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.519 -22.595   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      19.996 -22.824   0.000  0.00  0.00           N+0
HETATM   55  O   UNK     0      19.542 -24.296   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      18.867 -21.777   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      17.434 -22.339   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   27                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    7   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34   40                                                  
CONECT   40   39                                                            
CONECT   41   30   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44    3   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   56                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   49   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  116    0
END

View in JSmol

Synonyms

Value	Source
(8Z)-9-{[(5S)-5-{[(2R,3S)-1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}butylidene]amino}-6-{[(1R,2S)-1-{[(3R)-1-hydroxy-2-oxoazepan-3-yl]-C-hydroxycarbonimidoyl}-1-methylbutan-2-yl]oxy}-6-oxohexyl](hydroxy)carbamoyl}non-8-enoate	Generator

Chemical Formula

C₃₉H₅₉N₅O₁₃

Average Mass

805.9230 Da

Monoisotopic Mass

805.41094 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](OC(=O)[C@H](CCCCN(O)C(=O)\C=C/CCCCCCC(O)=O)N=C(O)[C@H](N=C(O)C1=CC=CC=C1O)[C@H](C)O)[C@@H](C)C(O)=N[C@@H]1CCCCN(O)C1=O

InChI Identifier

InChI=1S/C39H59N5O13/c1-4-31(25(2)35(50)40-28-18-13-16-24-44(56)38(28)53)57-39(54)29(41-37(52)34(26(3)45)42-36(51)27-17-11-12-20-30(27)46)19-14-15-23-43(55)32(47)21-9-7-5-6-8-10-22-33(48)49/h9,11-12,17,20-21,25-26,28-29,31,34,45-46,55-56H,4-8,10,13-16,18-19,22-24H2,1-3H3,(H,40,50)(H,41,52)(H,42,51)(H,48,49)/b21-9-/t25-,26+,28-,29+,31+,34-/m1/s1

InChI Key

IKDYVUBIUXZCLQ-XYMPJKOVSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Mycobacterium avium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Caprolactam
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Azepane
Phenol
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Hydroxamic acid
Lactam
Carboximidic acid
Carboximidic acid derivative
Azacycle
Carboxylic acid
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	5.49	ChemAxon
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	1.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	282.91 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	207.78 m³·mol⁻¹	ChemAxon
Polarizability	83.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163190360

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (8z)-9-{[(5s)-5-{[(2r,3s)-1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}butylidene]amino}-6-{[(1r,2s)-1-{[(3r)-1-hydroxy-2-oxoazepan-3-yl]-c-hydroxycarbonimidoyl}-1-methylbutan-2-yl]oxy}-6-oxohexyl](hydroxy)carbamoyl}non-8-enoic acid (NP0321421)

MOL for NP0321421 ((8z)-9-{[(5s)-5-{[(2r,3s)-1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}butylidene]amino}-6-{[(1r,2s)-1-{[(3r)-1-hydroxy-2-oxoazepan-3-yl]-c-hydroxycarbonimidoyl}-1-methylbutan-2-yl]oxy}-6-oxohexyl](hydroxy)carbamoyl}non-8-enoic acid)

3D MOL for NP0321421 ((8z)-9-{[(5s)-5-{[(2r,3s)-1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}butylidene]amino}-6-{[(1r,2s)-1-{[(3r)-1-hydroxy-2-oxoazepan-3-yl]-c-hydroxycarbonimidoyl}-1-methylbutan-2-yl]oxy}-6-oxohexyl](hydroxy)carbamoyl}non-8-enoic acid)

3D SDF for NP0321421 ((8z)-9-{[(5s)-5-{[(2r,3s)-1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}butylidene]amino}-6-{[(1r,2s)-1-{[(3r)-1-hydroxy-2-oxoazepan-3-yl]-c-hydroxycarbonimidoyl}-1-methylbutan-2-yl]oxy}-6-oxohexyl](hydroxy)carbamoyl}non-8-enoic acid)

3D-SDF for NP0321421 ((8z)-9-{[(5s)-5-{[(2r,3s)-1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}butylidene]amino}-6-{[(1r,2s)-1-{[(3r)-1-hydroxy-2-oxoazepan-3-yl]-c-hydroxycarbonimidoyl}-1-methylbutan-2-yl]oxy}-6-oxohexyl](hydroxy)carbamoyl}non-8-enoic acid)

PDB for NP0321421 ((8z)-9-{[(5s)-5-{[(2r,3s)-1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}butylidene]amino}-6-{[(1r,2s)-1-{[(3r)-1-hydroxy-2-oxoazepan-3-yl]-c-hydroxycarbonimidoyl}-1-methylbutan-2-yl]oxy}-6-oxohexyl](hydroxy)carbamoyl}non-8-enoic acid)

3D PDB for NP0321421 ((8z)-9-{[(5s)-5-{[(2r,3s)-1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}butylidene]amino}-6-{[(1r,2s)-1-{[(3r)-1-hydroxy-2-oxoazepan-3-yl]-c-hydroxycarbonimidoyl}-1-methylbutan-2-yl]oxy}-6-oxohexyl](hydroxy)carbamoyl}non-8-enoic acid)

SMILES for NP0321421 ((8z)-9-{[(5s)-5-{[(2r,3s)-1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}butylidene]amino}-6-{[(1r,2s)-1-{[(3r)-1-hydroxy-2-oxoazepan-3-yl]-c-hydroxycarbonimidoyl}-1-methylbutan-2-yl]oxy}-6-oxohexyl](hydroxy)carbamoyl}non-8-enoic acid)

INCHI for NP0321421 ((8z)-9-{[(5s)-5-{[(2r,3s)-1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}butylidene]amino}-6-{[(1r,2s)-1-{[(3r)-1-hydroxy-2-oxoazepan-3-yl]-c-hydroxycarbonimidoyl}-1-methylbutan-2-yl]oxy}-6-oxohexyl](hydroxy)carbamoyl}non-8-enoic acid)

Structure for NP0321421 ((8z)-9-{[(5s)-5-{[(2r,3s)-1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}butylidene]amino}-6-{[(1r,2s)-1-{[(3r)-1-hydroxy-2-oxoazepan-3-yl]-c-hydroxycarbonimidoyl}-1-methylbutan-2-yl]oxy}-6-oxohexyl](hydroxy)carbamoyl}non-8-enoic acid)

3D Structure for NP0321421 ((8z)-9-{[(5s)-5-{[(2r,3s)-1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}butylidene]amino}-6-{[(1r,2s)-1-{[(3r)-1-hydroxy-2-oxoazepan-3-yl]-c-hydroxycarbonimidoyl}-1-methylbutan-2-yl]oxy}-6-oxohexyl](hydroxy)carbamoyl}non-8-enoic acid)