NP-MRD: Showing NP-Card for Madurastatin A3 (NP0005309)

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Record Information

Version

1.0

Created at

2020-12-09 02:35:07 UTC

Updated at

2021-07-15 16:51:38 UTC

NP-MRD ID

NP0005309

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Madurastatin A3

Provided By

NPAtlas

Description

5-(3-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-1-hydroxypropylidene]amino}-N-hydroxypropanamido)-N-[(3S)-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. Madurastatin A3 is found in Actinomadura madurae. It was first documented in 2004 (PMID: 15112961). Based on a literature review very few articles have been published on 5-(3-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-1-hydroxypropylidene]amino}-N-hydroxypropanamido)-N-[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-2-(methylamino)pentanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118013D          

 85 86  0  0  0  0            999 V2000
    5.3268    4.9963    1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    3.7231    1.8827 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889    2.5501    1.6405 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8743    2.3740    2.4839 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7831    3.3411    2.4237 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9947    3.4451    1.1397 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2606    2.2607    0.8537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    2.1874    1.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    1.1829    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1438   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -0.0293   -0.0464 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3043   -0.9540   -1.0965 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4036   -2.0846   -1.1435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510   -1.8848   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829   -0.7496   -1.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -3.0460   -1.4901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4442   -4.1009   -2.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -2.5470   -1.7980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.5080   -0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -2.9028    0.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452   -2.0015   -1.1114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5835   -1.7423   -2.5601 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6566   -0.6409   -0.4032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8478    0.0154   -0.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1058   -0.4605   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1191   -1.5871    0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3644    0.1870   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5293   -0.4554   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7419    0.1141   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7905    1.3305   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6437    1.9450   -1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3878    1.3819   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3053    2.0831   -1.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9335    1.3129    1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956    1.2700    2.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8912    0.1848    1.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6599   -1.0217    1.2942 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9149   -2.2085    0.8052 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4720   -2.8323   -0.4492 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0540   -1.8246   -1.4167 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1989   -1.2319   -0.7204 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3785   -1.0557   -1.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862   -0.8565    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9227   -0.3603    1.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    5.6745    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375    4.9809    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674    5.4862    2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    3.6184    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    2.5104    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385    1.3040    2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2519    2.3644    3.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189    3.0069    3.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    4.3385    2.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    3.7121    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    4.3076    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    2.8386    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -0.5203    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098    0.3061   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533   -1.2429   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -0.4799   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -3.0213   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -3.5165   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -4.7111   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -3.6867   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699   -4.8201   -2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250   -2.2195   -2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3479   -2.6834   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5578   -1.7614   -2.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1266   -0.8083   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6893   -0.8892    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547   -0.0672   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4977   -1.4074    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6430   -0.3783   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7717    1.7821   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6502    2.8898   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3455    1.8943   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752    0.2175    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328   -1.1217    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310   -3.0389    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8156   -2.0190    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280   -3.3205   -0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028   -3.6341   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316   -1.0080   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   -2.3747   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9562   -0.4446   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  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
 12 13  1  0  0  0  0
 13 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  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
 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
 32 33  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  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
 43 44  2  0  0  0  0
 32 27  1  0  0  0  0
 43 37  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  0  0  0  0
  3 49  1  6  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  6 54  1  0  0  0  0
  6 55  1  0  0  0  0
  8 56  1  0  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 13 61  1  0  0  0  0
 16 62  1  1  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 18 66  1  0  0  0  0
 21 67  1  1  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 33 76  1  0  0  0  0
 36 77  1  0  0  0  0
 37 78  1  1  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 40 83  1  0  0  0  0
 40 84  1  0  0  0  0
 42 85  1  0  0  0  0
M  END

     RDKit          3D

 85 86  0  0  0  0  0  0  0  0999 V2000
    5.3268    4.9963    1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    3.7231    1.8827 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889    2.5501    1.6405 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8743    2.3740    2.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831    3.3411    2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    3.4451    1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    2.2607    0.8537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    2.1874    1.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    1.1829    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1438   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -0.0293   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -0.9540   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -2.0846   -1.1435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510   -1.8848   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829   -0.7496   -1.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -3.0460   -1.4901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4442   -4.1009   -2.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -2.5470   -1.7980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.5080   -0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -2.9028    0.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452   -2.0015   -1.1114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5835   -1.7423   -2.5601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6566   -0.6409   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8478    0.0154   -0.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1058   -0.4605   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1191   -1.5871    0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3644    0.1870   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5293   -0.4554   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7419    0.1141   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7905    1.3305   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6437    1.9450   -1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3878    1.3819   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3053    2.0831   -1.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9335    1.3129    1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956    1.2700    2.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8912    0.1848    1.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6599   -1.0217    1.2942 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9149   -2.2085    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4720   -2.8323   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0540   -1.8246   -1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1989   -1.2319   -0.7204 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3785   -1.0557   -1.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862   -0.8565    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9227   -0.3603    1.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    5.6745    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375    4.9809    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674    5.4862    2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    3.6184    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    2.5104    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385    1.3040    2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2519    2.3644    3.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189    3.0069    3.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    4.3385    2.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    3.7121    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    4.3076    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    2.8386    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -0.5203    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098    0.3061   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533   -1.2429   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -0.4799   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -3.0213   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -3.5165   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -4.7111   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -3.6867   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699   -4.8201   -2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250   -2.2195   -2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3479   -2.6834   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5578   -1.7614   -2.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1266   -0.8083   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6893   -0.8892    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547   -0.0672   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4977   -1.4074    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6430   -0.3783   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7717    1.7821   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6502    2.8898   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3455    1.8943   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752    0.2175    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328   -1.1217    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310   -3.0389    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8156   -2.0190    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280   -3.3205   -0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028   -3.6341   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316   -1.0080   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   -2.3747   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9562   -0.4446   -0.7995 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  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  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  2  0
 34 36  1  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
 13 61  1  0
 16 62  1  1
 17 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 21 67  1  1
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 33 76  1  0
 36 77  1  0
 37 78  1  1
 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


  Mrv1652307012118013D          

 85 86  0  0  0  0            999 V2000
    5.3268    4.9963    1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    3.7231    1.8827 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889    2.5501    1.6405 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8743    2.3740    2.4839 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7831    3.3411    2.4237 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9947    3.4451    1.1397 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2606    2.2607    0.8537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    2.1874    1.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    1.1829    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1438   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -0.0293   -0.0464 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3043   -0.9540   -1.0965 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4036   -2.0846   -1.1435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510   -1.8848   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829   -0.7496   -1.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -3.0460   -1.4901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4442   -4.1009   -2.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -2.5470   -1.7980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.5080   -0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -2.9028    0.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452   -2.0015   -1.1114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5835   -1.7423   -2.5601 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6566   -0.6409   -0.4032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8478    0.0154   -0.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1058   -0.4605   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1191   -1.5871    0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3644    0.1870   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5293   -0.4554   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7419    0.1141   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7905    1.3305   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6437    1.9450   -1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3878    1.3819   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3053    2.0831   -1.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9335    1.3129    1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956    1.2700    2.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8912    0.1848    1.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6599   -1.0217    1.2942 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9149   -2.2085    0.8052 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4720   -2.8323   -0.4492 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0540   -1.8246   -1.4167 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1989   -1.2319   -0.7204 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3785   -1.0557   -1.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862   -0.8565    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9227   -0.3603    1.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    5.6745    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375    4.9809    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674    5.4862    2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    3.6184    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    2.5104    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385    1.3040    2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2519    2.3644    3.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189    3.0069    3.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    4.3385    2.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    3.7121    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    4.3076    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    2.8386    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -0.5203    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098    0.3061   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533   -1.2429   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -0.4799   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -3.0213   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -3.5165   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -4.7111   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -3.6867   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699   -4.8201   -2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250   -2.2195   -2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3479   -2.6834   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5578   -1.7614   -2.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1266   -0.8083   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6893   -0.8892    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547   -0.0672   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4977   -1.4074    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6430   -0.3783   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7717    1.7821   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6502    2.8898   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3455    1.8943   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752    0.2175    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328   -1.1217    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310   -3.0389    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8156   -2.0190    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280   -3.3205   -0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028   -3.6341   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316   -1.0080   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   -2.3747   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9562   -0.4446   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  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
 12 13  1  0  0  0  0
 13 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  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
 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
 32 33  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  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
 43 44  2  0  0  0  0
 32 27  1  0  0  0  0
 43 37  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  0  0  0  0
  3 49  1  6  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  6 54  1  0  0  0  0
  6 55  1  0  0  0  0
  8 56  1  0  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 13 61  1  0  0  0  0
 16 62  1  1  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 18 66  1  0  0  0  0
 21 67  1  1  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 33 76  1  0  0  0  0
 36 77  1  0  0  0  0
 37 78  1  1  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 40 83  1  0  0  0  0
 40 84  1  0  0  0  0
 42 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005309

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])OC(=O)C1=C([H])C([H])=C([H])C([H])=C1O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(N([H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N(O[H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H41N7O10/c1-16(31-24(38)18(28)15-44-27(41)17-7-3-4-10-21(17)35)23(37)30-12-11-22(36)33(42)13-5-8-19(29-2)25(39)32-20-9-6-14-34(43)26(20)40/h3-4,7,10,16,18-20,29,35,42-43H,5-6,8-9,11-15,28H2,1-2H3,(H,30,37)(H,31,38)(H,32,39)/t16-,18+,19+,20-/m0/s1

> <INCHI_KEY>
KNPIAGSRCKISTI-UVIIYCAGSA-N

> <FORMULA>
C27H41N7O10

> <MOLECULAR_WEIGHT>
623.664

> <EXACT_MASS>
623.291490548

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
63.55772508066491

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-2-{[(1S)-1-[(2-{hydroxy[(4R)-4-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}-4-(methylamino)butyl]carbamoyl}ethyl)carbamoyl]ethyl]carbamoyl}ethyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-2.8748857272075794

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
8.377252028956937

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.934236789662331

> <JCHEM_PKA_STRONGEST_BASIC>
8.828305730141354

> <JCHEM_POLAR_SURFACE_AREA>
252.95999999999995

> <JCHEM_REFRACTIVITY>
153.7653

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-2-{[(1S)-1-[(2-{hydroxy[(4R)-4-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}-4-(methylamino)butyl]carbamoyl}ethyl)carbamoyl]ethyl]carbamoyl}ethyl 2-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 86  0  0  0  0  0  0  0  0999 V2000
    5.3268    4.9963    1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    3.7231    1.8827 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889    2.5501    1.6405 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8743    2.3740    2.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831    3.3411    2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    3.4451    1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    2.2607    0.8537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    2.1874    1.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    1.1829    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1438   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -0.0293   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -0.9540   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -2.0846   -1.1435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510   -1.8848   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829   -0.7496   -1.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -3.0460   -1.4901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4442   -4.1009   -2.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -2.5470   -1.7980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.5080   -0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -2.9028    0.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5835   -1.7423   -2.5601 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1191   -1.5871    0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3644    0.1870   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5293   -0.4554   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7419    0.1141   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7905    1.3305   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6437    1.9450   -1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3878    1.3819   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3053    2.0831   -1.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9335    1.3129    1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956    1.2700    2.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8912    0.1848    1.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6599   -1.0217    1.2942 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9149   -2.2085    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4720   -2.8323   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0540   -1.8246   -1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1989   -1.2319   -0.7204 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3785   -1.0557   -1.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862   -0.8565    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9227   -0.3603    1.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    5.6745    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375    4.9809    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674    5.4862    2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    3.6184    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    2.5104    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385    1.3040    2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2519    2.3644    3.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189    3.0069    3.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    4.3385    2.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    3.7121    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    4.3076    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    2.8386    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -0.5203    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098    0.3061   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533   -1.2429   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -0.4799   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -3.0213   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -3.5165   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -4.7111   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -3.6867   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699   -4.8201   -2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250   -2.2195   -2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3479   -2.6834   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5578   -1.7614   -2.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1266   -0.8083   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6893   -0.8892    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547   -0.0672   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4977   -1.4074    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6430   -0.3783   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7717    1.7821   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6502    2.8898   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3455    1.8943   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752    0.2175    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328   -1.1217    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310   -3.0389    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8156   -2.0190    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280   -3.3205   -0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028   -3.6341   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316   -1.0080   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   -2.3747   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9562   -0.4446   -0.7995 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  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  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  2  0
 34 36  1  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
 13 61  1  0
 16 62  1  1
 17 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 21 67  1  1
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 33 76  1  0
 36 77  1  0
 37 78  1  1
 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

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       5.327   4.996   1.638  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.842   3.723   1.883  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.089   2.550   1.641  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.874   2.374   2.484  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.783   3.341   2.424  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.995   3.445   1.140  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.261   2.261   0.854  0.00  0.00           N+0
HETATM    8  O   UNK     0      -0.001   2.187   1.388  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.714   1.183   0.087  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.808   1.144  -0.496  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.815  -0.029  -0.046  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.304  -0.954  -1.097  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.404  -2.085  -1.143  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.951  -1.885  -1.463  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.383  -0.750  -1.720  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.877  -3.046  -1.490  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.444  -4.101  -2.482  0.00  0.00           C+0
HETATM   18  N   UNK     0      -3.202  -2.547  -1.798  0.00  0.00           N+0
HETATM   19  C   UNK     0      -4.200  -2.508  -0.787  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.939  -2.903   0.378  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.545  -2.002  -1.111  0.00  0.00           C+0
HETATM   22  N   UNK     0      -5.583  -1.742  -2.560  0.00  0.00           N+0
HETATM   23  C   UNK     0      -5.657  -0.641  -0.403  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.848   0.015  -0.727  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.106  -0.461  -0.437  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.119  -1.587   0.181  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.364   0.187  -0.761  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.529  -0.455  -0.360  0.00  0.00           C+0
HETATM   29  C   UNK     0     -11.742   0.114  -0.625  0.00  0.00           C+0
HETATM   30  C   UNK     0     -11.790   1.331  -1.294  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.644   1.945  -1.679  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.388   1.382  -1.419  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.305   2.083  -1.848  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.934   1.313   1.920  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.696   1.270   2.917  0.00  0.00           O+0
HETATM   36  N   UNK     0       5.891   0.185   1.072  0.00  0.00           N+0
HETATM   37  C   UNK     0       6.660  -1.022   1.294  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.915  -2.208   0.805  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.472  -2.832  -0.449  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.054  -1.825  -1.417  0.00  0.00           C+0
HETATM   41  N   UNK     0       8.199  -1.232  -0.720  0.00  0.00           N+0
HETATM   42  O   UNK     0       9.379  -1.056  -1.314  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.986  -0.857   0.613  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.923  -0.360   1.287  0.00  0.00           O+0
HETATM   45  H   UNK     0       6.044   5.675   1.083  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.438   4.981   0.987  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.067   5.486   2.603  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.691   3.618   2.445  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.879   2.510   0.544  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.539   1.304   2.352  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.252   2.364   3.556  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.019   3.007   3.206  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.073   4.338   2.763  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.579   3.712   0.258  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.283   4.308   1.307  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.533   2.839   0.846  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.932  -0.520   0.976  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.210   0.306  -0.099  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.353  -1.243  -0.883  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.303  -0.480  -2.100  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.821  -3.021  -0.929  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.928  -3.517  -0.473  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.635  -4.711  -1.988  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.020  -3.687  -3.418  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.270  -4.820  -2.686  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.425  -2.220  -2.741  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.348  -2.683  -0.831  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.558  -1.761  -2.918  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.127  -0.808  -2.689  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.689  -0.889   0.697  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.755  -0.067  -0.608  0.00  0.00           H+0
HETATM   72  H   UNK     0     -10.498  -1.407   0.167  0.00  0.00           H+0
HETATM   73  H   UNK     0     -12.643  -0.378  -0.315  0.00  0.00           H+0
HETATM   74  H   UNK     0     -12.772   1.782  -1.503  0.00  0.00           H+0
HETATM   75  H   UNK     0     -10.650   2.890  -2.201  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.346   1.894  -1.781  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.275   0.218   0.238  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.933  -1.122   2.381  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.931  -3.039   1.574  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.816  -2.019   0.630  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.628  -3.321  -0.985  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.203  -3.634  -0.256  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.332  -1.008  -1.586  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.354  -2.375  -2.325  0.00  0.00           H+0
HETATM   85  H   UNK     0       9.956  -0.445  -0.800  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3   48                                                  
CONECT    3    2    4   34   49                                             
CONECT    4    3    5   50   51                                             
CONECT    5    4    6   52   53                                             
CONECT    6    5    7   54   55                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   56                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   57   58                                             
CONECT   12   11   13   59   60                                             
CONECT   13   12   14   61                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   62                                             
CONECT   17   16   63   64   65                                             
CONECT   18   16   19   66                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   67                                             
CONECT   22   21   68   69                                                  
CONECT   23   21   24   70   71                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29   72                                                  
CONECT   29   28   30   73                                                  
CONECT   30   29   31   74                                                  
CONECT   31   30   32   75                                                  
CONECT   32   31   33   27                                                  
CONECT   33   32   76                                                       
CONECT   34    3   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   77                                                  
CONECT   37   36   38   43   78                                             
CONECT   38   37   39   79   80                                             
CONECT   39   38   40   81   82                                             
CONECT   40   39   41   83   84                                             
CONECT   41   40   42   43                                                  
CONECT   42   41   85                                                       
CONECT   43   41   44   37                                                  
CONECT   44   43                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56    8                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   33                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
CONECT   83   40                                                            
CONECT   84   40                                                            
CONECT   85   42                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  172    0
END

RDKit          3D

85 86  0  0  0  0  0  0  0  0999 V2000
    5.3268    4.9963    1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    3.7231    1.8827 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889    2.5501    1.6405 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8743    2.3740    2.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831    3.3411    2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    3.4451    1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    2.2607    0.8537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    2.1874    1.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    1.1829    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1438   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -0.0293   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -0.9540   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -2.0846   -1.1435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510   -1.8848   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829   -0.7496   -1.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -3.0460   -1.4901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4442   -4.1009   -2.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -2.5470   -1.7980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.5080   -0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -2.9028    0.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452   -2.0015   -1.1114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5835   -1.7423   -2.5601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6566   -0.6409   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8478    0.0154   -0.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1058   -0.4605   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1191   -1.5871    0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3644    0.1870   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5293   -0.4554   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7419    0.1141   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7905    1.3305   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6437    1.9450   -1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3878    1.3819   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3053    2.0831   -1.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9335    1.3129    1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956    1.2700    2.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8912    0.1848    1.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6599   -1.0217    1.2942 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9149   -2.2085    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4720   -2.8323   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0540   -1.8246   -1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1989   -1.2319   -0.7204 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3785   -1.0557   -1.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862   -0.8565    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9227   -0.3603    1.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    5.6745    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0674    5.4862    2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    3.6184    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    2.5104    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385    1.3040    2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2519    2.3644    3.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189    3.0069    3.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    4.3385    2.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    3.7121    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    4.3076    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    2.8386    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -0.5203    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098    0.3061   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533   -1.2429   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -0.4799   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -3.0213   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -3.5165   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -4.7111   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -3.6867   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699   -4.8201   -2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250   -2.2195   -2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3479   -2.6834   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5578   -1.7614   -2.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1266   -0.8083   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6893   -0.8892    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547   -0.0672   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4977   -1.4074    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6430   -0.3783   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7717    1.7821   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6502    2.8898   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3455    1.8943   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752    0.2175    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328   -1.1217    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310   -3.0389    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6280   -3.3205   -0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028   -3.6341   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316   -1.0080   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   -2.3747   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9562   -0.4446   -0.7995 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
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  1 45  1  0
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  3 49  1  6
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 42 85  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
5-(3-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-1-hydroxypropylidene]amino}-N-hydroxypropanamido)-N-[(3S)-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

(2R)-2-amino-2-{[(1S)-1-[(2-{hydroxy[(4R)-4-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}-4-(methylamino)butyl]carbamoyl}ethyl)carbamoyl]ethyl]carbamoyl}ethyl 2-hydroxybenzoate

Traditional Name

(2R)-2-amino-2-{[(1S)-1-[(2-{hydroxy[(4R)-4-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}-4-(methylamino)butyl]carbamoyl}ethyl)carbamoyl]ethyl]carbamoyl}ethyl 2-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

CNC(CCCN(O)C(=O)CCNC(=O)[C@H](C)NC(=O)[C@H](N)COC(=O)C1=CC=CC=C1O)C(=O)N[C@H]1CCCN(O)C1=O

InChI Identifier

InChI=1S/C27H41N7O10/c1-16(31-24(38)18(28)15-44-27(41)17-7-3-4-10-21(17)35)23(37)30-12-11-22(36)33(42)13-5-8-19(29-2)25(39)32-20-9-6-14-34(43)26(20)40/h3-4,7,10,16,18-20,29,35,42-43H,5-6,8-9,11-15,28H2,1-2H3,(H,30,37)(H,31,38)(H,32,39)/t16-,18+,19?,20-/m0/s1

InChI Key

KNPIAGSRCKISTI-UVIIYCAGSA-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
Actinomadura madurae	NPAtlas	15112961

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
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
O-hydroxybenzoic acid ester
Alanine or derivatives
Beta amino acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Salicylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Delta-lactam
Piperidinone
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Fatty amide
Piperidine
N-acyl-amine
Vinylogous acid
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Hydroxamic acid
Lactam
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Secondary amine
Secondary aliphatic amine
Carbonyl group
Organic oxygen compound
Primary aliphatic amine
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic nitrogen compound
Organooxygen compound
Primary amine
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	-0.45	ALOGPS
logP	-2.9	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.93	ChemAxon
pKa (Strongest Basic)	8.83	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	252.96 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	153.77 m³·mol⁻¹	ChemAxon
Polarizability	63.56 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

NPAtlas ID

NPA019843

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438656

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588613

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Harada K, Tomita K, Fujii K, Masuda K, Mikami Y, Yazawa K, Komaki H: Isolation and structural characterization of siderophores, madurastatins, produced by a pathogenic Actinomadura madurae. J Antibiot (Tokyo). 2004 Feb;57(2):125-35. doi: 10.7164/antibiotics.57.125. [PubMed:15112961 ]

Showing NP-Card for Madurastatin A3 (NP0005309)

MOL for NP0005309 (Madurastatin A3)

3D MOL for NP0005309 (Madurastatin A3)

3D SDF for NP0005309 (Madurastatin A3)

3D-SDF for NP0005309 (Madurastatin A3)

PDB for NP0005309 (Madurastatin A3)

3D PDB for NP0005309 (Madurastatin A3)

SMILES for NP0005309 (Madurastatin A3)

INCHI for NP0005309 (Madurastatin A3)

Structure for NP0005309 (Madurastatin A3)

3D Structure for NP0005309 (Madurastatin A3)