NP-MRD: Showing NP-Card for Macyranone A (NP0014238)

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Record Information

Version

2.0

Created at

2021-01-05 23:28:00 UTC

Updated at

2021-07-15 17:16:45 UTC

NP-MRD ID

NP0014238

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Macyranone A

Provided By

NPAtlas

Description

Macyranone A is found in Cystobacter and Cystobacter fuscus. Macyranone A was first documented in 2015 (PMID: 26050527). 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)-4-methyl-1-[(2R)-oxiran-2-yl]-1-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          

 85 86  0  0  0  0            999 V2000
   -8.1456    1.8271   -3.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9356    1.5279   -1.5404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5803    2.8298   -0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9057    0.4732   -1.4834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4992   -0.0078   -0.1142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4691   -1.0502   -0.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -0.8970    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    0.1554    0.9182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989   -1.8685    0.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9306   -1.3582    0.8437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886   -1.1662    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -1.4502   -1.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611   -0.6508    0.9991 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6584   -0.6248    0.1559 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920   -1.5712    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -2.4512    1.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -1.6043   -0.4726 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7330   -2.8664   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227   -0.4526   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374    0.4189    0.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569   -0.3546   -0.8378 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0012    0.7449   -0.5754 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2179    0.0573    0.0267 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3049    0.9736    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3426    1.3299   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3416    2.1983   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3264    2.7523    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3105    2.4147    2.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3147    1.5406    1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108    1.4841   -1.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8604    1.2447   -2.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1935    2.5624   -1.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153    0.6904    1.6090 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0929    1.7789    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885    0.6827    2.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -3.2216    0.6976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6099   -3.0862    2.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557   -4.0168    0.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6171   -0.5892    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6010   -1.8115    0.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7647    0.1604    1.1988 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0929   -0.5608    1.3390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2420   -0.2936    2.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0626    2.4396   -3.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2917    2.4591   -3.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1572    0.9083   -3.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9274    1.1178   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4600    3.1355   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4905    3.6837   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6463    2.8509   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0500    0.7575   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3410   -0.4350   -1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113    0.7943    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7302   -1.8809   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831   -2.0088   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770   -1.1560    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429   -1.3923    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    0.0978   -0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870   -1.5627   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746   -2.7814   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024   -3.7463   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.9814    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3684   -1.0418   -1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5641    1.4234    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8490   -0.4413    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5644   -0.7026   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3562    0.8914   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1479    2.4714   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0828    3.4337    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2997    2.8451    2.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5420    1.3087    2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9001    3.5276   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892    0.9571    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165    1.3981   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    2.5548    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    2.2159    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    0.1665    3.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281   -3.7425    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -2.8883    2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088   -2.2483    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -4.0474    2.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688   -3.9405    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8869    1.2391    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0328    0.0039    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0904   -1.5771    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 13 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  9 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 29 24  1  0  0  0  0
 43 41  1  0  0  0  0
  1 44  1  0  0  0  0
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  3 48  1  0  0  0  0
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  3 50  1  0  0  0  0
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  9 55  1  6  0  0  0
 10 56  1  0  0  0  0
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M  END

     RDKit          3D

 85 86  0  0  0  0  0  0  0  0999 V2000
   -8.1456    1.8271   -3.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9356    1.5279   -1.5404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5803    2.8298   -0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9057    0.4732   -1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4992   -0.0078   -0.1142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4691   -1.0502   -0.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -0.8970    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    0.1554    0.9182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989   -1.8685    0.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9306   -1.3582    0.8437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886   -1.1662    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -1.4502   -1.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611   -0.6508    0.9991 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6584   -0.6248    0.1559 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920   -1.5712    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -2.4512    1.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2179    0.0573    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3049    0.9736    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3426    1.3299   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3416    2.1983   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3264    2.7523    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3105    2.4147    2.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3108    1.4841   -1.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8604    1.2447   -2.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2024   -3.7463   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.9814    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3684   -1.0418   -1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5641    1.4234    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8490   -0.4413    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5644   -0.7026   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3562    0.8914   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1479    2.4714   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0828    3.4337    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2997    2.8451    2.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5420    1.3087    2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9001    3.5276   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892    0.9571    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165    1.3981   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    2.5548    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    2.2159    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    0.1665    3.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281   -3.7425    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -2.8883    2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088   -2.2483    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -4.0474    2.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688   -3.9405    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8869    1.2391    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0328    0.0039    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0904   -1.5771    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 22 30  1  0
 30 31  2  0
 30 32  1  0
 13 33  1  0
 33 34  1  0
 33 35  1  0
  9 36  1  0
 36 37  1  0
 36 38  1  0
  5 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 29 24  1  0
 43 41  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  1
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  1
  6 54  1  0
  9 55  1  6
 10 56  1  0
 13 57  1  1
 14 58  1  0
 17 59  1  6
 18 60  1  0
 18 61  1  0
 18 62  1  0
 21 63  1  0
 22 64  1  1
 23 65  1  0
 23 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 32 72  1  0
 33 73  1  1
 34 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  6
 37 79  1  0
 37 80  1  0
 37 81  1  0
 38 82  1  0
 41 83  1  1
 42 84  1  0
 42 85  1  0
M  END


  Mrv1652307042107003D          

 85 86  0  0  0  0            999 V2000
   -8.1456    1.8271   -3.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9356    1.5279   -1.5404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5803    2.8298   -0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9057    0.4732   -1.4834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4992   -0.0078   -0.1142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4691   -1.0502   -0.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -0.8970    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    0.1554    0.9182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989   -1.8685    0.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9306   -1.3582    0.8437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886   -1.1662    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -1.4502   -1.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611   -0.6508    0.9991 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6584   -0.6248    0.1559 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920   -1.5712    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -2.4512    1.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -1.6043   -0.4726 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7330   -2.8664   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227   -0.4526   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374    0.4189    0.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569   -0.3546   -0.8378 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0012    0.7449   -0.5754 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2179    0.0573    0.0267 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3049    0.9736    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3426    1.3299   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3416    2.1983   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3264    2.7523    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3105    2.4147    2.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3147    1.5406    1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108    1.4841   -1.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8604    1.2447   -2.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1935    2.5624   -1.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153    0.6904    1.6090 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0929    1.7789    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885    0.6827    2.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -3.2216    0.6976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6099   -3.0862    2.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557   -4.0168    0.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6171   -0.5892    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6010   -1.8115    0.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7647    0.1604    1.1988 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0929   -0.5608    1.3390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2420   -0.2936    2.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0626    2.4396   -3.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2917    2.4591   -3.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1572    0.9083   -3.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9274    1.1178   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4600    3.1355   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4905    3.6837   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6463    2.8509   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0500    0.7575   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3410   -0.4350   -1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113    0.7943    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7302   -1.8809   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831   -2.0088   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770   -1.1560    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429   -1.3923    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    0.0978   -0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870   -1.5627   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746   -2.7814   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024   -3.7463   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.9814    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3684   -1.0418   -1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5641    1.4234    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8490   -0.4413    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5644   -0.7026   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3562    0.8914   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1479    2.4714   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0828    3.4337    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2997    2.8451    2.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5420    1.3087    2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9001    3.5276   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892    0.9571    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165    1.3981   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    2.5548    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    2.2159    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    0.1665    3.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281   -3.7425    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -2.8883    2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088   -2.2483    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -4.0474    2.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688   -3.9405    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8869    1.2391    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0328    0.0039    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0904   -1.5771    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 13 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  9 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 29 24  1  0  0  0  0
 43 41  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  1  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  1  0  0  0
  6 54  1  0  0  0  0
  9 55  1  6  0  0  0
 10 56  1  0  0  0  0
 13 57  1  1  0  0  0
 14 58  1  0  0  0  0
 17 59  1  6  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  1  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  1  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 78  1  6  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
 38 82  1  0  0  0  0
 41 83  1  1  0  0  0
 42 84  1  0  0  0  0
 42 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014238

> <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@]1([H])OC1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[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/C29H42N4O10/c1-14(2)11-19(24(36)21-13-43-21)30-27(39)22(16(4)34)33-28(40)23(17(5)35)32-26(38)15(3)25(37)31-20(29(41)42)12-18-9-7-6-8-10-18/h6-10,14-17,19-23,34-35H,11-13H2,1-5H3,(H,30,39)(H,31,37)(H,32,38)(H,33,40)(H,41,42)/t15-,16+,17-,19+,20+,21-,22+,23+/m1/s1

> <INCHI_KEY>
CTSHOLUODOXUMF-IDMHJFSFSA-N

> <FORMULA>
C29H42N4O10

> <MOLECULAR_WEIGHT>
606.673

> <EXACT_MASS>
606.290093568

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
63.20411559175782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <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)-4-methyl-1-[(2R)-oxiran-2-yl]-1-oxopentan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-2-methylacetamido]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.0885050146666676

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.5158277310704

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5733850476337756

> <JCHEM_PKA_STRONGEST_BASIC>
-2.937102823306258

> <JCHEM_POLAR_SURFACE_AREA>
223.75999999999996

> <JCHEM_REFRACTIVITY>
150.75030000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 86  0  0  0  0  0  0  0  0999 V2000
   -8.1456    1.8271   -3.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9356    1.5279   -1.5404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5803    2.8298   -0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9057    0.4732   -1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4992   -0.0078   -0.1142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4691   -1.0502   -0.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9306   -1.3582    0.8437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886   -1.1662    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3108    1.4841   -1.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0929    1.7789    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885    0.6827    2.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -3.2216    0.6976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6099   -3.0862    2.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557   -4.0168    0.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6171   -0.5892    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6010   -1.8115    0.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0929   -0.5608    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2420   -0.2936    2.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0626    2.4396   -3.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2917    2.4591   -3.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1572    0.9083   -3.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9274    1.1178   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4600    3.1355   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4905    3.6837   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6463    2.8509   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0500    0.7575   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3410   -0.4350   -1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113    0.7943    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7302   -1.8809   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831   -2.0088   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770   -1.1560    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429   -1.3923    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    0.0978   -0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870   -1.5627   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746   -2.7814   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024   -3.7463   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.9814    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3684   -1.0418   -1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5641    1.4234    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8490   -0.4413    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5644   -0.7026   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3562    0.8914   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1479    2.4714   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0828    3.4337    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2997    2.8451    2.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5420    1.3087    2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9001    3.5276   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892    0.9571    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165    1.3981   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    2.5548    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    2.2159    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    0.1665    3.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281   -3.7425    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -2.8883    2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088   -2.2483    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -4.0474    2.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688   -3.9405    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8869    1.2391    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0328    0.0039    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0904   -1.5771    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 22 30  1  0
 30 31  2  0
 30 32  1  0
 13 33  1  0
 33 34  1  0
 33 35  1  0
  9 36  1  0
 36 37  1  0
 36 38  1  0
  5 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
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 29 24  1  0
 43 41  1  0
  1 44  1  0
  1 45  1  0
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  2 47  1  1
  3 48  1  0
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  4 51  1  0
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  5 53  1  1
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 17 59  1  6
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 29 71  1  0
 32 72  1  0
 33 73  1  1
 34 74  1  0
 34 75  1  0
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 35 77  1  0
 36 78  1  6
 37 79  1  0
 37 80  1  0
 37 81  1  0
 38 82  1  0
 41 83  1  1
 42 84  1  0
 42 85  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      -8.146   1.827  -3.044  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.936   1.528  -1.540  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.580   2.830  -0.918  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.906   0.473  -1.483  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.499  -0.008  -0.114  0.00  0.00           C+0
HETATM    6  N   UNK     0      -5.469  -1.050  -0.320  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.181  -0.897   0.246  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.968   0.155   0.918  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.099  -1.869   0.102  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.931  -1.358   0.844  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.689  -1.166   0.216  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.596  -1.450  -1.027  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.461  -0.651   0.999  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.658  -0.625   0.156  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.692  -1.571   0.323  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.521  -2.451   1.238  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.931  -1.604  -0.473  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.733  -2.866  -0.214  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.823  -0.453  -0.147  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.537   0.419   0.696  0.00  0.00           O+0
HETATM   21  N   UNK     0       6.057  -0.355  -0.838  0.00  0.00           N+0
HETATM   22  C   UNK     0       7.001   0.745  -0.575  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.218   0.057   0.027  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.305   0.974   0.371  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.343   1.330  -0.472  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.342   2.198  -0.103  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.326   2.752   1.165  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.310   2.415   2.016  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.315   1.541   1.629  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.311   1.484  -1.800  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.860   1.245  -2.948  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.194   2.562  -1.692  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.215   0.690   1.609  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.093   1.779   0.556  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.889   0.683   2.414  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.410  -3.222   0.698  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.610  -3.086   2.184  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.256  -4.017   0.506  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.617  -0.589   0.673  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.601  -1.812   0.923  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.765   0.160   1.199  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.093  -0.561   1.339  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.242  -0.294   2.450  0.00  0.00           O+0
HETATM   44  H   UNK     0      -9.063   2.440  -3.128  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.292   2.459  -3.369  0.00  0.00           H+0
HETATM   46  H   UNK     0      -8.157   0.908  -3.634  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.927   1.118  -1.230  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.460   3.135  -0.282  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.490   3.684  -1.649  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.646   2.851  -0.337  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.050   0.758  -2.106  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.341  -0.435  -1.997  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.011   0.794   0.465  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.730  -1.881  -0.886  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.783  -2.009  -0.954  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.077  -1.156   1.851  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.643  -1.392   1.799  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.762   0.098  -0.583  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.687  -1.563  -1.532  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.675  -2.781  -0.787  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.202  -3.746  -0.637  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.995  -2.981   0.854  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.368  -1.042  -1.566  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.564   1.423   0.175  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.849  -0.441   0.958  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.564  -0.703  -0.671  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.356   0.891  -1.473  0.00  0.00           H+0
HETATM   68  H   UNK     0      12.148   2.471  -0.763  0.00  0.00           H+0
HETATM   69  H   UNK     0      12.083   3.434   1.495  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.300   2.845   2.998  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.542   1.309   2.332  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.900   3.528  -1.799  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.089   0.957   2.223  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.417   1.398  -0.360  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.572   2.555   0.990  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.065   2.216   0.332  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.644   0.167   3.244  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.228  -3.743   0.204  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.675  -2.888   2.712  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.309  -2.248   2.401  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.007  -4.047   2.615  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.669  -3.941   1.275  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.887   1.239   1.095  0.00  0.00           H+0
HETATM   84  H   UNK     0     -11.033   0.004   1.288  0.00  0.00           H+0
HETATM   85  H   UNK     0     -10.090  -1.577   0.913  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3    4   47                                             
CONECT    3    2   48   49   50                                             
CONECT    4    2    5   51   52                                             
CONECT    5    4    6   39   53                                             
CONECT    6    5    7   54                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   36   55                                             
CONECT   10    9   11   56                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   33   57                                             
CONECT   14   13   15   58                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   59                                             
CONECT   18   17   60   61   62                                             
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   63                                                  
CONECT   22   21   23   30   64                                             
CONECT   23   22   24   65   66                                             
CONECT   24   23   25   29                                                  
CONECT   25   24   26   67                                                  
CONECT   26   25   27   68                                                  
CONECT   27   26   28   69                                                  
CONECT   28   27   29   70                                                  
CONECT   29   28   24   71                                                  
CONECT   30   22   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   72                                                       
CONECT   33   13   34   35   73                                             
CONECT   34   33   74   75   76                                             
CONECT   35   33   77                                                       
CONECT   36    9   37   38   78                                             
CONECT   37   36   79   80   81                                             
CONECT   38   36   82                                                       
CONECT   39    5   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43   83                                             
CONECT   42   41   43   84   85                                             
CONECT   43   42   41                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   37                                                            
CONECT   81   37                                                            
CONECT   82   38                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
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
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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)-4-methyl-1-[(2R)-oxiran-2-yl]-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-2-methylethylidene)amino]-3-phenylpropanoate	Generator

Chemical Formula

C₂₉H₄₂N₄O₁₀

Average Mass

606.6730 Da

Monoisotopic Mass

606.29009 Da

IUPAC Name

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

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](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)C(=O)[C@H]1CO1

InChI Identifier

InChI=1S/C29H42N4O10/c1-14(2)11-19(24(36)21-13-43-21)30-27(39)22(16(4)34)33-28(40)23(17(5)35)32-26(38)15(3)25(37)31-20(29(41)42)12-18-9-7-6-8-10-18/h6-10,14-17,19-23,34-35H,11-13H2,1-5H3,(H,30,39)(H,31,37)(H,32,38)(H,33,40)(H,41,42)/t15?,16-,17+,19-,20-,21+,22-,23-/m0/s1

InChI Key

CTSHOLUODOXUMF-IDMHJFSFSA-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	0.27	ALOGPS
logP	-0.089	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	223.76 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	150.75 m³·mol⁻¹	ChemAxon
Polarizability	63.2 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

NPA020209

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35143531

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122378443

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Keller L, Plaza A, Dubiella C, Groll M, Kaiser M, Muller R: Macyranones: Structure, Biosynthesis, and Binding Mode of an Unprecedented Epoxyketone that Targets the 20S Proteasome. J Am Chem Soc. 2015 Jul 1;137(25):8121-30. doi: 10.1021/jacs.5b03833. Epub 2015 Jun 17. [PubMed:26050527 ]

Showing NP-Card for Macyranone A (NP0014238)

MOL for NP0014238 (Macyranone A)

3D MOL for NP0014238 (Macyranone A)

3D SDF for NP0014238 (Macyranone A)

3D-SDF for NP0014238 (Macyranone A)

PDB for NP0014238 (Macyranone A)

3D PDB for NP0014238 (Macyranone A)

SMILES for NP0014238 (Macyranone A)

INCHI for NP0014238 (Macyranone A)

Structure for NP0014238 (Macyranone A)

3D Structure for NP0014238 (Macyranone A)