NP-MRD: Showing NP-Card for Terragine D (NP0003380)

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Record Information

Version

2.0

Created at

2020-12-09 00:39:25 UTC

Updated at

2021-07-15 16:46:16 UTC

NP-MRD ID

NP0003380

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Terragine D

Provided By

NPAtlas

Description

Terragine D is found in eDNA sp. Based on a literature review very few articles have been published on 3-[hydroxy({5-[(1-hydroxyethylidene)amino]pentyl})carbamoyl]-N-[5-(N-hydroxy-2-phenylacetamido)pentyl]propanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117473D          

 72 72  0  0  0  0            999 V2000
   11.5922    0.3272   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1591   -0.0107   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    0.8921   -0.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7226   -1.3385   -0.2050 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152   -1.7203   -0.2678 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5060   -1.0098    0.7879 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0605   -1.3731    0.7599 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3788   -1.0522   -0.5448 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4566    0.4289   -0.8454 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8062    0.7613   -2.0921 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5646    0.7214   -3.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462    1.1202   -2.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518    1.3911   -3.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    1.1820   -1.0240 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1807    1.6326   -1.3532 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3934    1.6651   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389    1.3291    0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605    2.0740   -0.1398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485    2.1149    1.0591 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5702   -0.2444    0.9096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9579    0.1804    0.4822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8687    0.4321    1.6727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1569    0.8282    1.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3892    2.1423    0.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1930   -0.0841    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9722   -1.3012    1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5099    0.3274    0.3366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3824   -0.8516    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4139   -1.5321   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2385   -2.6357   -1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0270   -2.3808    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4599   -2.0763   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9111   -1.3406    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9167    0.4153    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    0.9631    2.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0146   -0.5066    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514    1.1039   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824   -0.6461   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772    1.2594    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0126   -0.4932    2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8011    2.5071    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0233    1.0572    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3708    0.8507   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7887   -1.2007   -1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2516   -3.1573   -2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6869   -3.9002   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
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  9 48  1  0  0  0  0
 11 49  1  0  0  0  0
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 15 52  1  0  0  0  0
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 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
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 23 63  1  0  0  0  0
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 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
M  END

     RDKit          3D

 72 72  0  0  0  0  0  0  0  0999 V2000
   11.5922    0.3272   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1591   -0.0107   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    0.8921   -0.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7226   -1.3385   -0.2050 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152   -1.7203   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5060   -1.0098    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -1.3731    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788   -1.0522   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566    0.4289   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4462    1.1202   -2.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518    1.3911   -3.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8687    0.4321    1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1569    0.8282    1.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
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 31 69  1  0
 32 70  1  0
 33 71  1  0
 34 72  1  0
M  END


  Mrv1652306242117473D          

 72 72  0  0  0  0            999 V2000
   11.5922    0.3272   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1591   -0.0107   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    0.8921   -0.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7226   -1.3385   -0.2050 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152   -1.7203   -0.2678 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5060   -1.0098    0.7879 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0605   -1.3731    0.7599 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3788   -1.0522   -0.5448 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4566    0.4289   -0.8454 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8062    0.7613   -2.0921 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5646    0.7214   -3.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462    1.1202   -2.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518    1.3911   -3.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    1.1820   -1.0240 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1807    1.6326   -1.3532 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3934    1.6651   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389    1.3291    0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605    2.0740   -0.1398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485    2.1149    1.0591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9020    0.8094    1.7633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5702   -0.2444    0.9096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9579    0.1804    0.4822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8687    0.4321    1.6727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1569    0.8282    1.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3892    2.1423    0.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1930   -0.0841    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9722   -1.3012    1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5099    0.3274    0.3366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3824   -0.8516    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4139   -1.5321   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2385   -2.6357   -1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0348   -3.0469   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0270   -2.3808    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1900   -1.2899    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7627    1.3396    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0838   -0.4271    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1042    0.2832   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4599   -2.0763   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.3484   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381   -2.8035   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9111   -1.3406    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6120    0.0815    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -2.4084    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544   -0.7264    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511   -1.5703   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   -1.3118   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996    1.0341   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5348    0.7639   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5093    1.6231   -3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    1.9022   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746    0.2117   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253    0.9575   -2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754    2.6596   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001    2.3518   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    2.5944    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    2.8117    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167    0.4153    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    0.9631    2.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   -1.1591    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -0.5066    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514    1.1039   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824   -0.6461   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772    1.2594    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0126   -0.4932    2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8011    2.5071    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0233    1.0572    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3708    0.8507   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7887   -1.2007   -1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2516   -3.1573   -2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6869   -3.9002   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6626   -2.7245    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1920   -0.7776    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 11 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 25 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 30 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
M  END
> <DATABASE_ID>
NP0003380

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C(=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])C(=O)N(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H38N4O6/c1-20(29)25-15-7-3-9-17-27(33)23(31)14-13-22(30)26-16-8-4-10-18-28(34)24(32)19-21-11-5-2-6-12-21/h2,5-6,11-12,33-34H,3-4,7-10,13-19H2,1H3,(H,25,29)(H,26,30)

> <INCHI_KEY>
CEBIAOODBQSTTK-UHFFFAOYSA-N

> <FORMULA>
C24H38N4O6

> <MOLECULAR_WEIGHT>
478.59

> <EXACT_MASS>
478.27913496

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.876916960017994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-acetamidopentyl)-N-hydroxy-N'-[5-(N-hydroxy-2-phenylacetamido)pentyl]butanediamide

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
0.3504680403333321

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.673503943076096

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.070993718995904

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2163217207537023

> <JCHEM_POLAR_SURFACE_AREA>
139.28

> <JCHEM_REFRACTIVITY>
128.2351

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-acetamidopentyl)-N-hydroxy-N'-[5-(N-hydroxy-2-phenylacetamido)pentyl]succinamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 72  0  0  0  0  0  0  0  0999 V2000
   11.5922    0.3272   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1591   -0.0107   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    0.8921   -0.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7226   -1.3385   -0.2050 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152   -1.7203   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5060   -1.0098    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -1.3731    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788   -1.0522   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566    0.4289   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8062    0.7613   -2.0921 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5646    0.7214   -3.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462    1.1202   -2.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518    1.3911   -3.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    1.1820   -1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    1.6326   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934    1.6651   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389    1.3291    0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605    2.0740   -0.1398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485    2.1149    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    0.8094    1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -0.2444    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579    0.1804    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8687    0.4321    1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1569    0.8282    1.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3892    2.1423    0.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1930   -0.0841    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9722   -1.3012    1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5099    0.3274    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3824   -0.8516    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4139   -1.5321   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2385   -2.6357   -1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0348   -3.0469   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0270   -2.3808    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1900   -1.2899    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7627    1.3396    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0838   -0.4271    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1042    0.2832   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4599   -2.0763   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.3484   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381   -2.8035   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9111   -1.3406    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6120    0.0815    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -2.4084    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544   -0.7264    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511   -1.5703   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   -1.3118   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996    1.0341   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5348    0.7639   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5093    1.6231   -3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    1.9022   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746    0.2117   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253    0.9575   -2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754    2.6596   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001    2.3518   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    2.5944    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    2.8117    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167    0.4153    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    0.9631    2.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   -1.1591    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -0.5066    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514    1.1039   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824   -0.6461   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772    1.2594    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0126   -0.4932    2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8011    2.5071    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0233    1.0572    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3708    0.8507   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7887   -1.2007   -1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2516   -3.1573   -2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6869   -3.9002   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6626   -2.7245    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1920   -0.7776    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 11 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 25 65  1  0
 28 66  1  0
 28 67  1  0
 30 68  1  0
 31 69  1  0
 32 70  1  0
 33 71  1  0
 34 72  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      11.592   0.327  -0.305  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.159  -0.011  -0.378  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.325   0.892  -0.597  0.00  0.00           O+0
HETATM    4  N   UNK     0       9.723  -1.339  -0.205  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.315  -1.720  -0.268  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.506  -1.010   0.788  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.061  -1.373   0.760  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.379  -1.052  -0.545  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.457   0.429  -0.845  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.806   0.761  -2.092  0.00  0.00           N+0
HETATM   11  O   UNK     0       5.565   0.721  -3.209  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.446   1.120  -2.214  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.952   1.391  -3.333  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.586   1.182  -1.024  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.181   1.633  -1.353  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.393   1.665  -0.105  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.939   1.329   0.971  0.00  0.00           O+0
HETATM   18  N   UNK     0      -0.961   2.074  -0.140  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.749   2.115   1.059  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.902   0.809   1.763  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.570  -0.244   0.910  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.958   0.180   0.482  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.869   0.432   1.673  0.00  0.00           C+0
HETATM   24  N   UNK     0      -6.157   0.828   1.159  0.00  0.00           N+0
HETATM   25  O   UNK     0      -6.389   2.142   0.950  0.00  0.00           O+0
HETATM   26  C   UNK     0      -7.193  -0.084   0.861  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.972  -1.301   1.055  0.00  0.00           O+0
HETATM   28  C   UNK     0      -8.510   0.327   0.337  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.382  -0.852   0.124  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.414  -1.532  -1.073  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.239  -2.636  -1.254  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.035  -3.047  -0.208  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.027  -2.381   1.016  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.190  -1.290   1.145  0.00  0.00           C+0
HETATM   35  H   UNK     0      11.763   1.340   0.134  0.00  0.00           H+0
HETATM   36  H   UNK     0      12.084  -0.427   0.348  0.00  0.00           H+0
HETATM   37  H   UNK     0      12.104   0.283  -1.294  0.00  0.00           H+0
HETATM   38  H   UNK     0      10.460  -2.076  -0.022  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.952  -1.348  -1.258  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.238  -2.804  -0.218  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.911  -1.341   1.773  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.612   0.082   0.746  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.883  -2.408   1.086  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.554  -0.726   1.536  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.851  -1.570  -1.405  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.308  -1.312  -0.437  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.000   1.034  -0.021  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.535   0.764  -0.874  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.509   1.623  -3.625  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.979   1.902  -0.271  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.475   0.212  -0.490  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.725   0.958  -2.113  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.275   2.660  -1.803  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.400   2.352  -1.049  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.738   2.594   0.862  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.240   2.812   1.784  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.917   0.415   2.047  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.499   0.963   2.667  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.677  -1.159   1.528  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.015  -0.507   0.009  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.951   1.104  -0.112  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.382  -0.646  -0.124  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.477   1.259   2.290  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.013  -0.493   2.269  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.801   2.507   0.233  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.023   1.057   1.010  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.371   0.851  -0.649  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.789  -1.201  -1.877  0.00  0.00           H+0
HETATM   69  H   UNK     0     -10.252  -3.157  -2.195  0.00  0.00           H+0
HETATM   70  H   UNK     0     -11.687  -3.900  -0.316  0.00  0.00           H+0
HETATM   71  H   UNK     0     -11.663  -2.724   1.822  0.00  0.00           H+0
HETATM   72  H   UNK     0     -10.192  -0.778   2.104  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   38                                                  
CONECT    5    4    6   39   40                                             
CONECT    6    5    7   41   42                                             
CONECT    7    6    8   43   44                                             
CONECT    8    7    9   45   46                                             
CONECT    9    8   10   47   48                                             
CONECT   10    9   11   12                                                  
CONECT   11   10   49                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   50   51                                             
CONECT   15   14   16   52   53                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   54                                                  
CONECT   19   18   20   55   56                                             
CONECT   20   19   21   57   58                                             
CONECT   21   20   22   59   60                                             
CONECT   22   21   23   61   62                                             
CONECT   23   22   24   63   64                                             
CONECT   24   23   25   26                                                  
CONECT   25   24   65                                                       
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   66   67                                             
CONECT   29   28   30   34                                                  
CONECT   30   29   31   68                                                  
CONECT   31   30   32   69                                                  
CONECT   32   31   33   70                                                  
CONECT   33   32   34   71                                                  
CONECT   34   33   29   72                                                  
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   11                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   25                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  144    0
END

RDKit          3D

72 72  0  0  0  0  0  0  0  0999 V2000
   11.5922    0.3272   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1591   -0.0107   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    0.8921   -0.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7226   -1.3385   -0.2050 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152   -1.7203   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5060   -1.0098    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -1.3731    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788   -1.0522   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566    0.4289   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8062    0.7613   -2.0921 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5646    0.7214   -3.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462    1.1202   -2.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518    1.3911   -3.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    1.1820   -1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    1.6326   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934    1.6651   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389    1.3291    0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605    2.0740   -0.1398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485    2.1149    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    0.8094    1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -0.2444    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579    0.1804    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8687    0.4321    1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1930   -0.0841    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9722   -1.3012    1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5099    0.3274    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3824   -0.8516    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4139   -1.5321   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2385   -2.6357   -1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0348   -3.0469   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0270   -2.3808    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1900   -1.2899    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7627    1.3396    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0838   -0.4271    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1042    0.2832   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4599   -2.0763   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.3484   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381   -2.8035   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9111   -1.3406    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6120    0.0815    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -2.4084    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544   -0.7264    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511   -1.5703   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   -1.3118   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996    1.0341   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5348    0.7639   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5093    1.6231   -3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    1.9022   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746    0.2117   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253    0.9575   -2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4001    2.3518   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9167    0.4153    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    0.9631    2.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   -1.1591    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -0.5066    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514    1.1039   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824   -0.6461   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772    1.2594    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0126   -0.4932    2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8011    2.5071    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0233    1.0572    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3708    0.8507   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7887   -1.2007   -1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2516   -3.1573   -2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6869   -3.9002   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6626   -2.7245    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1920   -0.7776    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-[Hydroxy({5-[(1-hydroxyethylidene)amino]pentyl})carbamoyl]-N-[5-(N-hydroxy-2-phenylacetamido)pentyl]propanimidate	Generator

Chemical Formula

C₂₄H₃₈N₄O₆

Average Mass

478.5900 Da

Monoisotopic Mass

478.27913 Da

IUPAC Name

N-(5-acetamidopentyl)-N-hydroxy-N'-[5-(N-hydroxy-2-phenylacetamido)pentyl]butanediamide

Traditional Name

N-(5-acetamidopentyl)-N-hydroxy-N'-[5-(N-hydroxy-2-phenylacetamido)pentyl]succinamide

CAS Registry Number

Not Available

SMILES

CC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C24H38N4O6/c1-20(29)25-15-7-3-9-17-27(33)23(31)14-13-22(30)26-16-8-4-10-18-28(34)24(32)19-21-11-5-2-6-12-21/h2,5-6,11-12,33-34H,3-4,7-10,13-19H2,1H3,(H,25,29)(H,26,30)

InChI Key

CEBIAOODBQSTTK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, 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
eDNA sp.	NPAtlas	10956506

Species Where Detected

Species Name	Source	Reference
Streptomyces lividans	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetamides

Direct Parent

Phenylacetamides

Alternative Parents

Substituents

Phenylacetamide
Fatty amide
N-acyl-amine
Fatty acyl
Acetamide
Carboxamide group
Hydroxamic acid
Secondary carboxylic acid amide
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.06	ALOGPS
logP	0.35	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.07	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	139.28 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	128.24 m³·mol⁻¹	ChemAxon
Polarizability	52.88 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013499

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00029092

Chemspider ID

78434958

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102461362

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Terragine D (NP0003380)

MOL for NP0003380 (Terragine D)

3D MOL for NP0003380 (Terragine D)

3D SDF for NP0003380 (Terragine D)

3D-SDF for NP0003380 (Terragine D)

PDB for NP0003380 (Terragine D)

3D PDB for NP0003380 (Terragine D)

SMILES for NP0003380 (Terragine D)

INCHI for NP0003380 (Terragine D)

Structure for NP0003380 (Terragine D)

3D Structure for NP0003380 (Terragine D)