NP-MRD: Showing NP-Card for 5-[3-({2-[(1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}propylidene)amino]-1-hydroxypropylidene}amino)-n-hydroxypropanamido]-n-(1-hydroxy-2-oxopiperidin-3-yl)-2-(methylamino)pentanimidic acid (NP0287923)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-09 17:24:47 UTC

Updated at

2022-09-09 17:24:47 UTC

NP-MRD ID

NP0287923

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[3-({2-[(1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}propylidene)amino]-1-hydroxypropylidene}amino)-n-hydroxypropanamido]-n-(1-hydroxy-2-oxopiperidin-3-yl)-2-(methylamino)pentanimidic acid

Description

5-[3-({2-[(1,3-Dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}propylidene)amino]-1-hydroxypropylidene}amino)-N-hydroxypropanamido]-N-(1-hydroxy-2-oxopiperidin-3-yl)-2-(methylamino)pentanimidic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. 5-[3-({2-[(1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}propylidene)amino]-1-hydroxypropylidene}amino)-n-hydroxypropanamido]-n-(1-hydroxy-2-oxopiperidin-3-yl)-2-(methylamino)pentanimidic acid is found in Actinomadura madurae. Based on a literature review very few articles have been published on 5-[3-({2-[(1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}propylidene)amino]-1-hydroxypropylidene}amino)-N-hydroxypropanamido]-N-(1-hydroxy-2-oxopiperidin-3-yl)-2-(methylamino)pentanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092219242D          

 44 45  0  0  0  0            999 V2000
   -0.0957   -2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -3.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -4.1348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -4.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -4.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -5.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -2.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -3.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854   -1.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656   -2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255   -3.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158   -2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6259   -2.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   -3.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -4.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955   -4.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757   -5.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0859   -5.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559   -6.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158   -6.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -6.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -5.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255   -5.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -1.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -0.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -1.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    0.8543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.0811    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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 21  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  4  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END

     RDKit          3D

 85 86  0  0  0  0  0  0  0  0999 V2000
    7.2818   -1.5518    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3976   -1.0619   -0.8777 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -0.4172   -0.5224 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1707   -1.1761    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308   -1.7125    1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411   -2.4519    2.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654   -1.6469    2.3341 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169   -0.9388    3.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -1.5369    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501   -2.2034    0.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698   -0.6893    1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631   -0.6109    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452    0.1611    0.1714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984   -0.1992   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097    0.7811   -0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449   -1.5419   -0.5927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6550   -1.5367   -2.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6997   -1.9019    0.1125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9245   -1.8163    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6699   -2.3976    1.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6694   -1.1749   -1.0422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3925   -2.2844   -1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3398   -2.9041   -1.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6906   -0.2641   -0.6546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8307    0.5090    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8993    0.6440    1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0708    1.3192    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0296    1.2061   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1962    1.9303   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4093    2.8058    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4945    2.9614    1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3378    2.2088    1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4089    2.3674    2.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970    0.9597   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859    1.4870    0.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    1.7432   -0.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990    1.6351   -0.7653 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7707    1.5149    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0392    1.2625   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0421    1.7405   -1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2070    2.9218   -2.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5996    3.9840   -2.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9400    2.8995   -1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1409    3.8527   -1.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -1.3174   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850   -2.6746    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802   -1.1345    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082   -1.5577   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776   -0.2198   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800   -0.5088    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709   -2.0478   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346   -2.4846    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722   -0.9064    2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870   -3.3121    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -2.8035    3.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034   -0.3498    3.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139   -1.1292    2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    0.3036    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323   -1.6381   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -0.1451   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198    1.2640   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   -2.2659   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528   -1.8154   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384   -2.2066   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111   -0.4982   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6095   -1.9827    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9968   -0.6338   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8048   -1.8527   -2.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474   -3.0532   -2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2510   -2.8742   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4041    1.5030    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8104    0.5047   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9370    1.8286   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3343    3.3963    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7136    3.6703    2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5742    3.0136    3.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    1.3577    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6961    0.7869   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5782    0.8353    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8588    2.5568    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2183    0.1587   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9198    1.6942    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0989    1.9536   -2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6070    0.9377   -2.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0839    4.7706   -2.5312 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
  3 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 32 27  1  0
 43 37  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  3 49  1  6
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  8 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 15 61  1  0
 16 62  1  6
 17 63  1  0
 17 64  1  0
 17 65  1  0
 20 66  1  0
 21 67  1  6
 22 68  1  0
 22 69  1  0
 23 70  1  0
 26 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 33 76  1  0
 35 77  1  0
 37 78  1  6
 38 79  1  0
 38 80  1  0
 39 81  1  0
 39 82  1  0
 40 83  1  0
 40 84  1  0
 42 85  1  0
M  END


  Mrv1652309092219242D          

 44 45  0  0  0  0            999 V2000
   -0.0957   -2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -3.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -4.1348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -4.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -4.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -5.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -2.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -3.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854   -1.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656   -2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255   -3.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158   -2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6259   -2.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   -3.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -4.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955   -4.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757   -5.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0859   -5.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559   -6.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158   -6.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -6.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -5.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255   -5.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -1.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -0.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -1.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    0.8543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.0811    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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 21  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  4  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0287923

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(CCCN(O)C(=O)CCN=C(O)C(C)N=C(O)C(CO)N=C(O)C1=CC=CC=C1O)C(O)=NC1CCCN(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H41N7O10/c1-16(30-26(41)20(15-35)32-24(39)17-7-3-4-10-21(17)36)23(38)29-12-11-22(37)33(43)13-5-8-18(28-2)25(40)31-19-9-6-14-34(44)27(19)42/h3-4,7,10,16,18-20,28,35-36,43-44H,5-6,8-9,11-15H2,1-2H3,(H,29,38)(H,30,41)(H,31,40)(H,32,39)

> <INCHI_KEY>
MOMGVKXQWKFOCF-UHFFFAOYSA-N

> <FORMULA>
C27H41N7O10

> <MOLECULAR_WEIGHT>
623.664

> <EXACT_MASS>
623.291490548

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
63.17022815043151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[3-({2-[(1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}propylidene)amino]-1-hydroxypropylidene}amino)-N-hydroxypropanamido]-N-(1-hydroxy-2-oxopiperidin-3-yl)-2-(methylamino)pentanimidic acid

> <JCHEM_LOGP>
-2.2293913047656178

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.3520414934460026

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7776167028642944

> <JCHEM_PKA_STRONGEST_BASIC>
8.827270043355005

> <JCHEM_POLAR_SURFACE_AREA>
263.93

> <JCHEM_REFRACTIVITY>
156.14440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[3-({2-[(1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}propylidene)amino]-1-hydroxypropylidene}amino)-N-hydroxypropanamido]-N-(1-hydroxy-2-oxopiperidin-3-yl)-2-(methylamino)pentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.179  -5.099   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.342  -4.226   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.854  -4.517   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.358  -5.972   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.870  -6.263   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.375  -7.718   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       5.366  -8.882   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.887  -8.009   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.391  -9.464   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.895  -6.845   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.391  -5.390   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       9.399  -4.226   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      10.911  -4.517   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.415  -5.972   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.919  -3.353   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.415  -1.898   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      13.432  -3.644   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      13.936  -5.099   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.928  -6.263   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      15.448  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.456  -4.226   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.968  -4.517   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      15.952  -6.845   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      14.944  -8.009   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.432  -7.718   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      15.448  -9.464   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.960  -9.755   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.464 -11.211   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.456 -12.375   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.944 -12.084   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.440 -10.629   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.928 -10.338   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.838  -2.771   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.846  -1.607   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0       0.326  -2.480   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -0.179  -1.025   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.691  -0.733   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.195   0.722   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.187   1.886   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       0.326   1.595   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0       1.334   2.759   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.830   0.140   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.342  -0.151   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32                                                            
CONECT   34    3   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   37   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Value	Source
5-[3-({2-[(1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}propylidene)amino]-1-hydroxypropylidene}amino)-N-hydroxypropanamido]-N-(1-hydroxy-2-oxopiperidin-3-yl)-2-(methylamino)pentanimidate	Generator

Chemical Formula

C₂₇H₄₁N₇O₁₀

Average Mass

623.6640 Da

Monoisotopic Mass

623.29149 Da

IUPAC Name

5-[3-({2-[(1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}propylidene)amino]-1-hydroxypropylidene}amino)-N-hydroxypropanamido]-N-(1-hydroxy-2-oxopiperidin-3-yl)-2-(methylamino)pentanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CNC(CCCN(O)C(=O)CCN=C(O)C(C)N=C(O)C(CO)N=C(O)C1=CC=CC=C1O)C(O)=NC1CCCN(O)C1=O

InChI Identifier

InChI=1S/C27H41N7O10/c1-16(30-26(41)20(15-35)32-24(39)17-7-3-4-10-21(17)36)23(38)29-12-11-22(37)33(43)13-5-8-18(28-2)25(40)31-19-9-6-14-34(44)27(19)42/h3-4,7,10,16,18-20,28,35-36,43-44H,5-6,8-9,11-15H2,1-2H3,(H,29,38)(H,30,41)(H,31,40)(H,32,39)

InChI Key

MOMGVKXQWKFOCF-UHFFFAOYSA-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
Actinomadura madurae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Alpha-dipeptide
Hippuric acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
Beta amino acid or derivatives
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Salicylamide
Salicylic acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Delta-lactam
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Piperidinone
Fatty acyl
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Benzenoid
Piperidine
Vinylogous acid
Lactam
Hydroxamic acid
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Carboxylic acid derivative
Secondary amine
Organoheterocyclic compound
Secondary aliphatic amine
Alcohol
Carbonyl group
Organonitrogen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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	-2.2	ChemAxon
pKa (Strongest Acidic)	2.78	ChemAxon
pKa (Strongest Basic)	8.83	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	263.93 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	156.14 m³·mol⁻¹	ChemAxon
Polarizability	63.17 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

8321340

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10145831

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[3-({2-[(1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}propylidene)amino]-1-hydroxypropylidene}amino)-n-hydroxypropanamido]-n-(1-hydroxy-2-oxopiperidin-3-yl)-2-(methylamino)pentanimidic acid (NP0287923)

MOL for NP0287923 (5-[3-({2-[(1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}propylidene)amino]-1-hydroxypropylidene}amino)-n-hydroxypropanamido]-n-(1-hydroxy-2-oxopiperidin-3-yl)-2-(methylamino)pentanimidic acid)

3D MOL for NP0287923 (5-[3-({2-[(1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}propylidene)amino]-1-hydroxypropylidene}amino)-n-hydroxypropanamido]-n-(1-hydroxy-2-oxopiperidin-3-yl)-2-(methylamino)pentanimidic acid)

3D SDF for NP0287923 (5-[3-({2-[(1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}propylidene)amino]-1-hydroxypropylidene}amino)-n-hydroxypropanamido]-n-(1-hydroxy-2-oxopiperidin-3-yl)-2-(methylamino)pentanimidic acid)

3D-SDF for NP0287923 (5-[3-({2-[(1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}propylidene)amino]-1-hydroxypropylidene}amino)-n-hydroxypropanamido]-n-(1-hydroxy-2-oxopiperidin-3-yl)-2-(methylamino)pentanimidic acid)

PDB for NP0287923 (5-[3-({2-[(1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}propylidene)amino]-1-hydroxypropylidene}amino)-n-hydroxypropanamido]-n-(1-hydroxy-2-oxopiperidin-3-yl)-2-(methylamino)pentanimidic acid)

3D PDB for NP0287923 (5-[3-({2-[(1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}propylidene)amino]-1-hydroxypropylidene}amino)-n-hydroxypropanamido]-n-(1-hydroxy-2-oxopiperidin-3-yl)-2-(methylamino)pentanimidic acid)

SMILES for NP0287923 (5-[3-({2-[(1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}propylidene)amino]-1-hydroxypropylidene}amino)-n-hydroxypropanamido]-n-(1-hydroxy-2-oxopiperidin-3-yl)-2-(methylamino)pentanimidic acid)

INCHI for NP0287923 (5-[3-({2-[(1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}propylidene)amino]-1-hydroxypropylidene}amino)-n-hydroxypropanamido]-n-(1-hydroxy-2-oxopiperidin-3-yl)-2-(methylamino)pentanimidic acid)

Structure for NP0287923 (5-[3-({2-[(1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}propylidene)amino]-1-hydroxypropylidene}amino)-n-hydroxypropanamido]-n-(1-hydroxy-2-oxopiperidin-3-yl)-2-(methylamino)pentanimidic acid)

3D Structure for NP0287923 (5-[3-({2-[(1,3-dihydroxy-2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}propylidene)amino]-1-hydroxypropylidene}amino)-n-hydroxypropanamido]-n-(1-hydroxy-2-oxopiperidin-3-yl)-2-(methylamino)pentanimidic acid)