NP-MRD: Showing NP-Card for Macyranone D (NP0014241)

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Record Information

Version

2.0

Created at

2021-01-05 23:28:08 UTC

Updated at

2021-07-15 17:16:45 UTC

NP-MRD ID

NP0014241

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Macyranone D

Provided By

NPAtlas

Description

Macyranone D is found in Cystobacter and Cystobacter fuscus. Based on a literature review very few articles have been published on (2S)-2-[(1-hydroxy-2-{[(1S,2R)-2-hydroxy-1-{[(1S,2S)-2-hydroxy-1-{[(2S)-1-(1H-imidazol-5-yl)-3-oxopentan-2-yl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-2-methylethylidene)amino]-3-phenylpropanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107003D          

 84 85  0  0  0  0            999 V2000
   -6.9550   -4.0177    3.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0273   -3.9836    2.4633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3115   -2.6803    2.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7846   -2.2537    3.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541   -1.9279    1.1305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6513   -2.7621   -0.0022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7474   -2.0051   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3799   -0.8082   -1.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2175   -0.5009   -2.8642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911   -1.4909   -3.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039   -2.4111   -2.4445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4595   -0.7479    1.4158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211   -0.2414    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -0.7989   -0.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    1.0324    1.2548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2209    1.7291    0.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    2.0925   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228    1.7901    0.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187    2.8020   -1.4410 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8436    3.1544   -1.6318 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164    2.5543   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    1.5222   -0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    3.1178   -1.4626 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6501    3.1307   -2.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312    2.3757   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890    2.9223    0.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455    1.0523   -1.1364 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082    0.3754   -0.3853 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3034   -0.9367    0.1575 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3576   -1.6013    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462   -1.3094    2.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5268   -1.9466    3.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3118   -2.8764    2.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608   -3.2036    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1664   -2.5488    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9859    0.2447   -1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118    0.6838   -2.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1749   -0.3375   -0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680    2.2188   -2.6517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1588    3.2093   -3.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    1.0517   -3.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303    1.8432    2.1102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5408    1.3122    3.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554    2.1277    1.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2182   -2.9790    3.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9092   -4.4918    3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5071   -4.5193    4.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5411   -4.2669    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2746   -4.8021    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2480   -1.6769    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812   -2.8968    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739   -3.7075   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9131   -0.2140   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2048   -1.5063   -4.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423   -3.2797   -2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8743   -0.1715    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    0.7731    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459    1.9520   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    3.8291   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    4.0437   -2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    4.1917   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751    2.1872   -3.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638    3.2399   -3.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    4.0286   -3.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    0.5939   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    0.9954    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239   -0.6480    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369   -1.5540   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199   -0.5555    2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6515   -1.6980    4.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070   -3.4218    2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8114   -3.9549    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663   -2.8270   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9903    0.2105   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    1.9587   -2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    2.7650   -4.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292    4.0687   -3.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965    3.5605   -4.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    0.4639   -3.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    2.8985    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    0.3131    3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338    1.3046    4.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158    1.9541    4.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276    3.0449    1.2245 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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 28 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 15 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 11  7  1  0  0  0  0
 35 30  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
  2 49  1  0  0  0  0
  5 50  1  6  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  8 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  0  0  0  0
 15 57  1  1  0  0  0
 16 58  1  0  0  0  0
 19 59  1  1  0  0  0
 20 60  1  0  0  0  0
 23 61  1  1  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  1  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 38 74  1  0  0  0  0
 39 75  1  1  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 40 78  1  0  0  0  0
 41 79  1  0  0  0  0
 42 80  1  1  0  0  0
 43 81  1  0  0  0  0
 43 82  1  0  0  0  0
 43 83  1  0  0  0  0
 44 84  1  0  0  0  0
M  END

     RDKit          3D

 84 85  0  0  0  0  0  0  0  0999 V2000
   -6.9550   -4.0177    3.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0273   -3.9836    2.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3115   -2.6803    2.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7846   -2.2537    3.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541   -1.9279    1.1305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6513   -2.7621   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7474   -2.0051   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3799   -0.8082   -1.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2175   -0.5009   -2.8642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911   -1.4909   -3.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039   -2.4111   -2.4445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4595   -0.7479    1.4158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211   -0.2414    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -0.7989   -0.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    1.0324    1.2548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2209    1.7291    0.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    2.0925   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228    1.7901    0.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187    2.8020   -1.4410 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8436    3.1544   -1.6318 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164    2.5543   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    1.5222   -0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    3.1178   -1.4626 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6501    3.1307   -2.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312    2.3757   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890    2.9223    0.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455    1.0523   -1.1364 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082    0.3754   -0.3853 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3034   -0.9367    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576   -1.6013    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462   -1.3094    2.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5268   -1.9466    3.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3118   -2.8764    2.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608   -3.2036    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1664   -2.5488    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9859    0.2447   -1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118    0.6838   -2.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1749   -0.3375   -0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680    2.2188   -2.6517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1588    3.2093   -3.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    1.0517   -3.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303    1.8432    2.1102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5408    1.3122    3.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554    2.1277    1.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2182   -2.9790    3.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9092   -4.4918    3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5071   -4.5193    4.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5411   -4.2669    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2746   -4.8021    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2480   -1.6769    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812   -2.8968    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739   -3.7075   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9131   -0.2140   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2048   -1.5063   -4.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423   -3.2797   -2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8743   -0.1715    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    0.7731    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459    1.9520   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    3.8291   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    4.0437   -2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    4.1917   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751    2.1872   -3.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638    3.2399   -3.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    4.0286   -3.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    0.5939   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    0.9954    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239   -0.6480    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369   -1.5540   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199   -0.5555    2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6515   -1.6980    4.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070   -3.4218    2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8114   -3.9549    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663   -2.8270   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9903    0.2105   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    1.9587   -2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    2.7650   -4.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292    4.0687   -3.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965    3.5605   -4.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    0.4639   -3.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    2.8985    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    0.3131    3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338    1.3046    4.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158    1.9541    4.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276    3.0449    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 28 36  1  0
 36 37  2  0
 36 38  1  0
 19 39  1  0
 39 40  1  0
 39 41  1  0
 15 42  1  0
 42 43  1  0
 42 44  1  0
 11  7  1  0
 35 30  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  5 50  1  6
  6 51  1  0
  6 52  1  0
  8 53  1  0
 10 54  1  0
 11 55  1  0
 12 56  1  0
 15 57  1  1
 16 58  1  0
 19 59  1  1
 20 60  1  0
 23 61  1  1
 24 62  1  0
 24 63  1  0
 24 64  1  0
 27 65  1  0
 28 66  1  1
 29 67  1  0
 29 68  1  0
 31 69  1  0
 32 70  1  0
 33 71  1  0
 34 72  1  0
 35 73  1  0
 38 74  1  0
 39 75  1  1
 40 76  1  0
 40 77  1  0
 40 78  1  0
 41 79  1  0
 42 80  1  1
 43 81  1  0
 43 82  1  0
 43 83  1  0
 44 84  1  0
M  END


  Mrv1652307042107003D          

 84 85  0  0  0  0            999 V2000
   -6.9550   -4.0177    3.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0273   -3.9836    2.4633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3115   -2.6803    2.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7846   -2.2537    3.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541   -1.9279    1.1305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6513   -2.7621   -0.0022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7474   -2.0051   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3799   -0.8082   -1.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2175   -0.5009   -2.8642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911   -1.4909   -3.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039   -2.4111   -2.4445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4595   -0.7479    1.4158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211   -0.2414    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -0.7989   -0.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    1.0324    1.2548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2209    1.7291    0.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    2.0925   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228    1.7901    0.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187    2.8020   -1.4410 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8436    3.1544   -1.6318 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164    2.5543   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    1.5222   -0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    3.1178   -1.4626 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6501    3.1307   -2.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312    2.3757   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890    2.9223    0.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455    1.0523   -1.1364 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082    0.3754   -0.3853 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3034   -0.9367    0.1575 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3576   -1.6013    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462   -1.3094    2.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5268   -1.9466    3.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3118   -2.8764    2.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608   -3.2036    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1664   -2.5488    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9859    0.2447   -1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118    0.6838   -2.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1749   -0.3375   -0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680    2.2188   -2.6517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1588    3.2093   -3.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    1.0517   -3.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303    1.8432    2.1102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5408    1.3122    3.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554    2.1277    1.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2182   -2.9790    3.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9092   -4.4918    3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5071   -4.5193    4.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5411   -4.2669    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2746   -4.8021    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2480   -1.6769    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812   -2.8968    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739   -3.7075   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9131   -0.2140   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2048   -1.5063   -4.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423   -3.2797   -2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8743   -0.1715    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    0.7731    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459    1.9520   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    3.8291   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    4.0437   -2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    4.1917   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751    2.1872   -3.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638    3.2399   -3.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    4.0286   -3.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    0.5939   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    0.9954    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239   -0.6480    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369   -1.5540   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199   -0.5555    2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6515   -1.6980    4.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070   -3.4218    2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8114   -3.9549    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663   -2.8270   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9903    0.2105   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    1.9587   -2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    2.7650   -4.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292    4.0687   -3.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965    3.5605   -4.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    0.4639   -3.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    2.8985    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    0.3131    3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338    1.3046    4.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158    1.9541    4.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276    3.0449    1.2245 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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 28 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 15 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 11  7  1  0  0  0  0
 35 30  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
  2 49  1  0  0  0  0
  5 50  1  6  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  8 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  0  0  0  0
 15 57  1  1  0  0  0
 16 58  1  0  0  0  0
 19 59  1  1  0  0  0
 20 60  1  0  0  0  0
 23 61  1  1  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  1  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 38 74  1  0  0  0  0
 39 75  1  1  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 40 78  1  0  0  0  0
 41 79  1  0  0  0  0
 42 80  1  1  0  0  0
 43 81  1  0  0  0  0
 43 82  1  0  0  0  0
 43 83  1  0  0  0  0
 44 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014241

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H40N6O9/c1-5-22(38)20(12-19-13-30-14-31-19)32-27(41)23(16(3)36)35-28(42)24(17(4)37)34-26(40)15(2)25(39)33-21(29(43)44)11-18-9-7-6-8-10-18/h6-10,13-17,20-21,23-24,36-37H,5,11-12H2,1-4H3,(H,30,31)(H,32,41)(H,33,39)(H,34,40)(H,35,42)(H,43,44)/t15-,16+,17-,20+,21+,23+,24+/m1/s1

> <INCHI_KEY>
DRLRUDYYKDPJRO-GCLCDYDMSA-N

> <FORMULA>
C29H40N6O9

> <MOLECULAR_WEIGHT>
616.672

> <EXACT_MASS>
616.285676892

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
63.285675250991744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-{[(1S,2R)-2-hydroxy-1-{[(1S,2S)-2-hydroxy-1-{[(2S)-1-(1H-imidazol-5-yl)-3-oxopentan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-2-methylacetamido]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-2.0941245820522667

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.455528192713023

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5730915893355526

> <JCHEM_PKA_STRONGEST_BASIC>
6.74376282338069

> <JCHEM_POLAR_SURFACE_AREA>
239.90999999999994

> <JCHEM_REFRACTIVITY>
155.03560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-{[(1S,2R)-2-hydroxy-1-{[(1S,2S)-2-hydroxy-1-{[(2S)-1-(3H-imidazol-4-yl)-3-oxopentan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-2-methylacetamido]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 85  0  0  0  0  0  0  0  0999 V2000
   -6.9550   -4.0177    3.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0273   -3.9836    2.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3115   -2.6803    2.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7846   -2.2537    3.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541   -1.9279    1.1305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6513   -2.7621   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7474   -2.0051   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3799   -0.8082   -1.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2175   -0.5009   -2.8642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911   -1.4909   -3.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0228    1.7901    0.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187    2.8020   -1.4410 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.0890    2.9223    0.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3034   -0.9367    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576   -1.6013    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462   -1.3094    2.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5268   -1.9466    3.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3118   -2.8764    2.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608   -3.2036    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1664   -2.5488    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9859    0.2447   -1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118    0.6838   -2.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1749   -0.3375   -0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680    2.2188   -2.6517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1588    3.2093   -3.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    1.0517   -3.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303    1.8432    2.1102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5408    1.3122    3.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554    2.1277    1.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2182   -2.9790    3.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9092   -4.4918    3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5071   -4.5193    4.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5411   -4.2669    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2746   -4.8021    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2480   -1.6769    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812   -2.8968    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739   -3.7075   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9131   -0.2140   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2048   -1.5063   -4.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423   -3.2797   -2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8743   -0.1715    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    0.7731    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459    1.9520   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    3.8291   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    4.0437   -2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    4.1917   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751    2.1872   -3.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638    3.2399   -3.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    4.0286   -3.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    0.5939   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    0.9954    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239   -0.6480    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369   -1.5540   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199   -0.5555    2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6515   -1.6980    4.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070   -3.4218    2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8114   -3.9549    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663   -2.8270   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9903    0.2105   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    1.9587   -2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    2.7650   -4.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292    4.0687   -3.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965    3.5605   -4.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    0.4639   -3.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    2.8985    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    0.3131    3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338    1.3046    4.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158    1.9541    4.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276    3.0449    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 28 36  1  0
 36 37  2  0
 36 38  1  0
 19 39  1  0
 39 40  1  0
 39 41  1  0
 15 42  1  0
 42 43  1  0
 42 44  1  0
 11  7  1  0
 35 30  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  5 50  1  6
  6 51  1  0
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  8 53  1  0
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 11 55  1  0
 12 56  1  0
 15 57  1  1
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 19 59  1  1
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 34 72  1  0
 35 73  1  0
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 40 78  1  0
 41 79  1  0
 42 80  1  1
 43 81  1  0
 43 82  1  0
 43 83  1  0
 44 84  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.955  -4.018   3.682  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.027  -3.984   2.463  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.311  -2.680   2.395  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.785  -2.254   3.393  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.254  -1.928   1.131  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.651  -2.762  -0.002  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.747  -2.005  -1.296  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.380  -0.808  -1.567  0.00  0.00           C+0
HETATM    9  N   UNK     0      -5.218  -0.501  -2.864  0.00  0.00           N+0
HETATM   10  C   UNK     0      -4.491  -1.491  -3.406  0.00  0.00           C+0
HETATM   11  N   UNK     0      -4.204  -2.411  -2.445  0.00  0.00           N+0
HETATM   12  N   UNK     0      -4.460  -0.748   1.416  0.00  0.00           N+0
HETATM   13  C   UNK     0      -3.321  -0.241   0.841  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.696  -0.799  -0.146  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.622   1.032   1.255  0.00  0.00           C+0
HETATM   16  N   UNK     0      -2.221   1.729   0.032  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.864   2.092  -0.186  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.023   1.790   0.719  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.519   2.802  -1.441  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.844   3.154  -1.632  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.016   2.554  -1.159  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.992   1.522  -0.461  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.377   3.118  -1.463  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.650   3.131  -2.942  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.431   2.376  -0.772  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.089   2.922   0.186  0.00  0.00           O+0
HETATM   27  N   UNK     0       4.745   1.052  -1.136  0.00  0.00           N+0
HETATM   28  C   UNK     0       5.808   0.375  -0.385  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.303  -0.937   0.158  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.358  -1.601   0.918  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.546  -1.309   2.249  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.527  -1.947   3.003  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.312  -2.876   2.405  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.161  -3.204   1.070  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.166  -2.549   0.333  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.986   0.245  -1.268  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.912   0.684  -2.461  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.175  -0.338  -0.848  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.168   2.219  -2.652  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.159   3.209  -3.819  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.523   1.052  -3.085  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.530   1.843   2.110  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.541   1.312   3.518  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.755   2.128   1.561  0.00  0.00           O+0
HETATM   45  H   UNK     0      -7.218  -2.979   3.989  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.909  -4.492   3.397  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.507  -4.519   4.555  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.541  -4.267   1.533  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.275  -4.802   2.670  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.248  -1.677   0.751  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.581  -2.897   0.232  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.174  -3.708  -0.129  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.913  -0.214  -0.861  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.205  -1.506  -4.455  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.642  -3.280  -2.634  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.874  -0.172   2.226  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.731   0.773   1.813  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.946   1.952  -0.657  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.040   3.829  -1.238  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.040   4.044  -2.248  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.331   4.192  -1.153  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.375   2.187  -3.464  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.764   3.240  -3.069  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.212   4.029  -3.450  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.236   0.594  -1.904  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.109   0.995   0.507  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.424  -0.648   0.812  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.937  -1.554  -0.704  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.920  -0.556   2.752  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.652  -1.698   4.034  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.107  -3.422   2.940  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.811  -3.955   0.618  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.066  -2.827  -0.714  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.990   0.211  -0.574  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.216   1.959  -2.463  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.684   2.765  -4.694  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.529   4.069  -3.519  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.196   3.561  -4.025  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.164   0.464  -3.574  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.059   2.898   2.245  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.017   0.313   3.605  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.534   1.305   4.003  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.916   1.954   4.223  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.828   3.045   1.224  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3   48   49                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12   50                                             
CONECT    6    5    7   51   52                                             
CONECT    7    6    8   11                                                  
CONECT    8    7    9   53                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   54                                                  
CONECT   11   10    7   55                                                  
CONECT   12    5   13   56                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   42   57                                             
CONECT   16   15   17   58                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   39   59                                             
CONECT   20   19   21   60                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   61                                             
CONECT   24   23   62   63   64                                             
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   65                                                  
CONECT   28   27   29   36   66                                             
CONECT   29   28   30   67   68                                             
CONECT   30   29   31   35                                                  
CONECT   31   30   32   69                                                  
CONECT   32   31   33   70                                                  
CONECT   33   32   34   71                                                  
CONECT   34   33   35   72                                                  
CONECT   35   34   30   73                                                  
CONECT   36   28   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   74                                                       
CONECT   39   19   40   41   75                                             
CONECT   40   39   76   77   78                                             
CONECT   41   39   79                                                       
CONECT   42   15   43   44   80                                             
CONECT   43   42   81   82   83                                             
CONECT   44   42   84                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    2                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    8                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
CONECT   77   40                                                            
CONECT   78   40                                                            
CONECT   79   41                                                            
CONECT   80   42                                                            
CONECT   81   43                                                            
CONECT   82   43                                                            
CONECT   83   43                                                            
CONECT   84   44                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  170    0
END

RDKit          3D

84 85  0  0  0  0  0  0  0  0999 V2000
   -6.9550   -4.0177    3.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3211   -0.2414    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-[(1-Hydroxy-2-{[(1S,2R)-2-hydroxy-1-{[(1S,2S)-2-hydroxy-1-{[(2S)-1-(1H-imidazol-5-yl)-3-oxopentan-2-yl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-2-methylethylidene)amino]-3-phenylpropanoate	Generator

Chemical Formula

C₂₉H₄₀N₆O₉

Average Mass

616.6720 Da

Monoisotopic Mass

616.28568 Da

IUPAC Name

(2S)-2-[(2S)-2-{[(1S,2R)-2-hydroxy-1-{[(1S,2S)-2-hydroxy-1-{[(2S)-1-(1H-imidazol-5-yl)-3-oxopentan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-2-methylacetamido]-3-phenylpropanoic acid

Traditional Name

(2S)-2-[(2S)-2-{[(1S,2R)-2-hydroxy-1-{[(1S,2S)-2-hydroxy-1-{[(2S)-1-(3H-imidazol-4-yl)-3-oxopentan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-2-methylacetamido]-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

CCC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)[C@@H](C)O)[C@H](C)O

InChI Identifier

InChI=1S/C29H40N6O9/c1-5-22(38)20(12-19-13-30-14-31-19)32-27(41)23(16(3)36)35-28(42)24(17(4)37)34-26(40)15(2)25(39)33-21(29(43)44)11-18-9-7-6-8-10-18/h6-10,13-17,20-21,23-24,36-37H,5,11-12H2,1-4H3,(H,30,31)(H,32,41)(H,33,39)(H,34,40)(H,35,42)(H,43,44)/t15?,16-,17+,20-,21-,23-,24-/m0/s1

InChI Key

DRLRUDYYKDPJRO-GCLCDYDMSA-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
Cystobacter	NPAtlas	26050527
Cystobacter fuscus	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	0.07	ALOGPS
logP	-2.1	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	6.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	239.91 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	155.04 m³·mol⁻¹	ChemAxon
Polarizability	63.29 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

NPA020212

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58825842

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588736

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Macyranone D (NP0014241)

MOL for NP0014241 (Macyranone D)

3D MOL for NP0014241 (Macyranone D)

3D SDF for NP0014241 (Macyranone D)

3D-SDF for NP0014241 (Macyranone D)

PDB for NP0014241 (Macyranone D)

3D PDB for NP0014241 (Macyranone D)

SMILES for NP0014241 (Macyranone D)

INCHI for NP0014241 (Macyranone D)

Structure for NP0014241 (Macyranone D)

3D Structure for NP0014241 (Macyranone D)