NP-MRD: Showing NP-Card for Dragonamide D (NP0007676)

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Record Information

Version

2.0

Created at

2020-12-09 04:29:40 UTC

Updated at

2021-07-15 16:58:14 UTC

NP-MRD ID

NP0007676

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dragonamide D

Provided By

NPAtlas

Description

Dragonamide D is found in Lyngbya polychroa. Dragonamide D was first documented in 2008 (PMID: 18393465). Based on a literature review very few articles have been published on (2S)-2-[(2S)-2-[(2S)-2-[(2S)-N,3-dimethyl-2-(N-methyl-3-oxooct-7-ynamido)butanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-3-methylbutanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119523D          

 98 97  0  0  0  0            999 V2000
   10.2450    2.3397   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    3.1310   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2513    4.0964   -0.8900 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9479    3.5286   -1.3468 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5062    2.3910   -0.4569 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2216    1.8043   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567    2.2391   -1.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988    0.6781   -0.1334 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5872   -0.5697   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415   -0.5203   -1.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -1.7744   -0.6935 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115   -2.8175   -1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.2144    0.3351 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7913   -1.4275    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402   -0.6885   -0.8047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -1.3561    1.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579   -2.0871    2.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -0.5702    0.8049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2359   -1.0379   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911   -1.3563   -1.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -1.2104   -0.6044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -1.5974   -2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445   -1.1817    0.2221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1124    0.0146    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402    0.0548    2.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376    1.1480    0.4797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0878    2.2220    1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034    1.2432   -0.8728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8650    2.4293   -1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288    3.5268   -1.1365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1917    2.4767   -2.8567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8233    1.0941   -0.9721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6068    2.1168   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2043    1.0234   -2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -2.4467    1.0568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8977   -2.8063    2.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405   -3.6370    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145    0.8876    0.6673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3344    1.6995    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    1.3988    2.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652   -2.4336    1.6377 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7907   -3.4775    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014   -1.3468    2.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0442    1.6460   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723    4.5711    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5246    4.9302   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1937    4.3508   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0803    3.1344   -2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    1.5716   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907    2.7000    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    0.9332    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2473    0.5331    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2487   -2.7277   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   -3.8283   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048   -2.7160   -2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586   -3.2944    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.6221    3.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -3.1650    2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -1.9029    2.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -0.6353    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064   -2.2323   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -2.1692   -2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126   -0.6856   -2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630   -1.3213   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315    2.1234    2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0610    2.0801    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9942    3.2297    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9466    0.3432   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045    4.4535   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134    3.5112   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0032    0.0503   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0264    1.6465    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5487    2.3904   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1099    3.0461    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4009    0.5020   -2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4584    1.9913   -2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1169    0.3694   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9199   -2.3259    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107   -3.7969    2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -2.0243    2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311   -2.9689    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   -3.9371   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1090   -3.4934   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4798   -4.4948    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    1.1006   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539    2.7290   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413    1.2633   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    1.9043    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    2.4580    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737    0.7810    2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526    1.3283    2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089   -3.0635    2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176   -3.0208    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261   -4.4268    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374   -3.5323    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126   -1.2781    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505   -1.6261    3.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860   -0.3696    2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 18 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  1 44  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  6  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 60  1  1  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  6  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  6  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 32 71  1  1  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 78  1  1  0  0  0
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 36 80  1  0  0  0  0
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 37 82  1  0  0  0  0
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 43 96  1  0  0  0  0
 43 97  1  0  0  0  0
 43 98  1  0  0  0  0
M  END

     RDKit          3D

 98 97  0  0  0  0  0  0  0  0999 V2000
   10.2450    2.3397   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    3.1310   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2513    4.0964   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9479    3.5286   -1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5062    2.3910   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    1.8043   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567    2.2391   -1.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988    0.6781   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872   -0.5697   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415   -0.5203   -1.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -1.7744   -0.6935 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115   -2.8175   -1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.2144    0.3351 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7913   -1.4275    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402   -0.6885   -0.8047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -1.3561    1.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579   -2.0871    2.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -0.5702    0.8049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2359   -1.0379   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911   -1.3563   -1.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -1.2104   -0.6044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -1.5974   -2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445   -1.1817    0.2221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1124    0.0146    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402    0.0548    2.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376    1.1480    0.4797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0878    2.2220    1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034    1.2432   -0.8728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8650    2.4293   -1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288    3.5268   -1.1365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1917    2.4767   -2.8567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8233    1.0941   -0.9721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6068    2.1168   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2043    1.0234   -2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -2.4467    1.0568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8977   -2.8063    2.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405   -3.6370    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145    0.8876    0.6673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3344    1.6995    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    1.3988    2.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652   -2.4336    1.6377 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7907   -3.4775    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014   -1.3468    2.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0442    1.6460   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723    4.5711    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5246    4.9302   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1937    4.3508   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0803    3.1344   -2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119523D          

 98 97  0  0  0  0            999 V2000
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 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  6  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 32 71  1  1  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 78  1  1  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
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 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 38 85  1  6  0  0  0
 39 86  1  0  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
 40 91  1  0  0  0  0
 41 92  1  1  0  0  0
 42 93  1  0  0  0  0
 42 94  1  0  0  0  0
 42 95  1  0  0  0  0
 43 96  1  0  0  0  0
 43 97  1  0  0  0  0
 43 98  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007676

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C#CC([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H55N5O6/c1-14-15-16-17-23(38)18-24(39)34(10)26(20(4)5)30(41)36(12)28(22(8)9)32(43)37(13)27(21(6)7)31(42)35(11)25(19(2)3)29(33)40/h1,19-22,25-28H,15-18H2,2-13H3,(H2,33,40)/t25-,26-,27-,28-/m0/s1

> <INCHI_KEY>
AGFCKPZYFBZCBZ-LJWNLINESA-N

> <FORMULA>
C32H55N5O6

> <MOLECULAR_WEIGHT>
605.821

> <EXACT_MASS>
605.415234511

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
67.87924197897394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl]-N-methyl-3-oxooct-7-ynamide

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
2.7172618776666653

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.917429737169222

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.11497371873051

> <JCHEM_PKA_STRONGEST_BASIC>
-2.445503474784084

> <JCHEM_POLAR_SURFACE_AREA>
141.39999999999998

> <JCHEM_REFRACTIVITY>
166.01140000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl]-N-methyl-3-oxooct-7-ynamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98 97  0  0  0  0  0  0  0  0999 V2000
   10.2450    2.3397   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    3.1310   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
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 11 13  1  0
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 16 18  1  0
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 19 20  2  0
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 21 22  1  0
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 23 24  1  0
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 24 26  1  0
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 29 30  1  0
 29 31  2  0
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 32 34  1  0
 23 35  1  0
 35 36  1  0
 35 37  1  0
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 38 39  1  0
 38 40  1  0
 13 41  1  0
 41 42  1  0
 41 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  8 51  1  0
  8 52  1  0
 12 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  6
 17 57  1  0
 17 58  1  0
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 18 60  1  1
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  6
 27 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  6
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 30 70  1  0
 32 71  1  1
 33 72  1  0
 33 73  1  0
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 34 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  1
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 36 80  1  0
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 37 83  1  0
 37 84  1  0
 38 85  1  6
 39 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  1
 42 93  1  0
 42 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      10.245   2.340  -0.903  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   3.131  -0.891  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.251   4.096  -0.890  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.948   3.529  -1.347  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.506   2.391  -0.457  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.222   1.804  -0.883  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.657   2.239  -1.857  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.599   0.678  -0.133  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.587  -0.570  -0.892  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.341  -0.520  -1.960  0.00  0.00           O+0
HETATM   11  N   UNK     0       3.932  -1.774  -0.694  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.212  -2.817  -1.734  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.020  -2.214   0.335  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.791  -1.428   0.254  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.740  -0.689  -0.805  0.00  0.00           O+0
HETATM   16  N   UNK     0       0.699  -1.356   1.117  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.658  -2.087   2.383  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.505  -0.570   0.805  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.236  -1.038  -0.370  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.491  -1.356  -1.390  0.00  0.00           O+0
HETATM   21  N   UNK     0      -2.606  -1.210  -0.604  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.902  -1.597  -2.044  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.744  -1.182   0.222  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.112   0.015   0.951  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.740   0.055   2.181  0.00  0.00           O+0
HETATM   26  N   UNK     0      -4.838   1.148   0.480  0.00  0.00           N+0
HETATM   27  C   UNK     0      -5.088   2.222   1.415  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.303   1.243  -0.873  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.865   2.429  -1.615  0.00  0.00           C+0
HETATM   30  N   UNK     0      -4.129   3.527  -1.137  0.00  0.00           N+0
HETATM   31  O   UNK     0      -5.192   2.477  -2.857  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.823   1.094  -0.972  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.607   2.117  -0.243  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.204   1.023  -2.414  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.971  -2.447   1.057  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.898  -2.806   2.001  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.240  -3.637   0.151  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.115   0.888   0.667  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334   1.700   0.345  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.410   1.399   2.001  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.665  -2.434   1.638  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.791  -3.478   1.371  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.201  -1.347   2.438  0.00  0.00           C+0
HETATM   44  H   UNK     0      11.044   1.646  -0.918  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.172   4.571   0.120  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.525   4.930  -1.597  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.194   4.351  -1.288  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.080   3.134  -2.363  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.267   1.572  -0.528  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.491   2.700   0.616  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.601   0.933   0.258  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.247   0.533   0.767  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.249  -2.728  -2.080  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.099  -3.828  -1.310  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.505  -2.716  -2.571  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.659  -3.294   0.050  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.389  -1.622   3.061  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.697  -3.165   2.260  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.332  -1.903   2.912  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.174  -0.635   1.669  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.806  -2.232  -2.072  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.075  -2.169  -2.457  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.113  -0.686  -2.624  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.663  -1.321  -0.517  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.332   2.123   2.264  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.061   2.080   1.932  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.994   3.230   1.022  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.947   0.343  -1.466  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.604   4.454  -0.966  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.113   3.511  -0.932  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.003   0.050  -0.559  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.026   1.647   0.695  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.549   2.390  -0.815  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.110   3.046   0.019  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.401   0.502  -2.998  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.458   1.991  -2.881  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.117   0.369  -2.555  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.920  -2.326   1.659  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.111  -3.797   2.505  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.718  -2.024   2.787  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.931  -2.969   1.486  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.373  -3.937  -0.436  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.109  -3.493  -0.496  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.480  -4.495   0.831  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.623   1.101  -0.103  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.054   2.729  -0.032  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.941   1.263  -0.473  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.959   1.904   1.239  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.706   2.458   1.837  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.274   0.781   2.308  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.453   1.328   2.706  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.009  -3.063   2.333  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.418  -3.021   0.600  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.326  -4.427   1.079  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.337  -3.532   2.327  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.313  -1.278   2.273  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.151  -1.626   3.542  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.686  -0.370   2.358  0.00  0.00           H+0
CONECT    1    2   44                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   45   46                                             
CONECT    4    3    5   47   48                                             
CONECT    5    4    6   49   50                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   51   52                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11   53   54   55                                             
CONECT   13   11   14   41   56                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   57   58   59                                             
CONECT   18   16   19   38   60                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21   61   62   63                                             
CONECT   23   21   24   35   64                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26   65   66   67                                             
CONECT   28   26   29   32   68                                             
CONECT   29   28   30   31                                                  
CONECT   30   29   69   70                                                  
CONECT   31   29                                                            
CONECT   32   28   33   34   71                                             
CONECT   33   32   72   73   74                                             
CONECT   34   32   75   76   77                                             
CONECT   35   23   36   37   78                                             
CONECT   36   35   79   80   81                                             
CONECT   37   35   82   83   84                                             
CONECT   38   18   39   40   85                                             
CONECT   39   38   86   87   88                                             
CONECT   40   38   89   90   91                                             
CONECT   41   13   42   43   92                                             
CONECT   42   41   93   94   95                                             
CONECT   43   41   96   97   98                                             
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
CONECT   95   42                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  194    0
END

RDKit          3D

98 97  0  0  0  0  0  0  0  0999 V2000
   10.2450    2.3397   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    3.1310   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2513    4.0964   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9479    3.5286   -1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5062    2.3910   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    1.8043   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567    2.2391   -1.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988    0.6781   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872   -0.5697   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415   -0.5203   -1.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -1.7744   -0.6935 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115   -2.8175   -1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.2144    0.3351 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7913   -1.4275    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402   -0.6885   -0.8047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -1.3561    1.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579   -2.0871    2.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -0.5702    0.8049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2359   -1.0379   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911   -1.3563   -1.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -1.2104   -0.6044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -1.5974   -2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445   -1.1817    0.2221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1124    0.0146    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402    0.0548    2.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376    1.1480    0.4797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0878    2.2220    1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034    1.2432   -0.8728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8650    2.4293   -1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288    3.5268   -1.1365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1917    2.4767   -2.8567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8233    1.0941   -0.9721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6068    2.1168   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2043    1.0234   -2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -2.4467    1.0568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8977   -2.8063    2.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405   -3.6370    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145    0.8876    0.6673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3344    1.6995    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    1.3988    2.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652   -2.4336    1.6377 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7907   -3.4775    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014   -1.3468    2.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0442    1.6460   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723    4.5711    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5246    4.9302   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1937    4.3508   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0803    3.1344   -2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    1.5716   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907    2.7000    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    0.9332    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2473    0.5331    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2487   -2.7277   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   -3.8283   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048   -2.7160   -2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586   -3.2944    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.6221    3.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -3.1650    2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -1.9029    2.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -0.6353    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064   -2.2323   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -2.1692   -2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126   -0.6856   -2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630   -1.3213   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315    2.1234    2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0610    2.0801    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9942    3.2297    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9466    0.3432   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045    4.4535   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134    3.5112   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0032    0.0503   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0264    1.6465    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5487    2.3904   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1099    3.0461    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4009    0.5020   -2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4584    1.9913   -2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1169    0.3694   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9199   -2.3259    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107   -3.7969    2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -2.0243    2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311   -2.9689    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   -3.9371   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1090   -3.4934   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4798   -4.4948    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    1.1006   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539    2.7290   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413    1.2633   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    1.9043    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    2.4580    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737    0.7810    2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526    1.3283    2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089   -3.0635    2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176   -3.0208    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261   -4.4268    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374   -3.5323    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126   -1.2781    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505   -1.6261    3.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860   -0.3696    2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
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 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
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 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 28 32  1  0
 32 33  1  0
 32 34  1  0
 23 35  1  0
 35 36  1  0
 35 37  1  0
 18 38  1  0
 38 39  1  0
 38 40  1  0
 13 41  1  0
 41 42  1  0
 41 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  8 51  1  0
  8 52  1  0
 12 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  6
 17 57  1  0
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 43 98  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-N,3-Dimethyl-2-(N-methyl-3-oxooct-7-ynamido)butanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-3-methylbutanimidate	Generator

Chemical Formula

C₃₂H₅₅N₅O₆

Average Mass

605.8210 Da

Monoisotopic Mass

605.41523 Da

IUPAC Name

N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl]-N-methyl-3-oxooct-7-ynamide

Traditional Name

N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl]-N-methyl-3-oxooct-7-ynamide

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CC(=O)CCCC#C)C(N)=O

InChI Identifier

InChI=1S/C32H55N5O6/c1-14-15-16-17-23(38)18-24(39)34(10)26(20(4)5)30(41)36(12)28(22(8)9)32(43)37(13)27(21(6)7)31(42)35(11)25(19(2)3)29(33)40/h1,19-22,25-28H,15-18H2,2-13H3,(H2,33,40)/t25-,26-,27-,28-/m0/s1

InChI Key

AGFCKPZYFBZCBZ-LJWNLINESA-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
Lyngbya polychroa	NPAtlas	18393465

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	3.23	ALOGPS
logP	2.72	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.11	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	141.4 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	166.01 m³·mol⁻¹	ChemAxon
Polarizability	67.88 Å³	ChemAxon
Number of Rings	0	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

NPA011933

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24714643

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24878793

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gunasekera SP, Ross C, Paul VJ, Matthew S, Luesch H: Dragonamides C and D, linear lipopeptides from the marine cyanobacterium brown Lyngbya polychroa. J Nat Prod. 2008 May;71(5):887-90. doi: 10.1021/np0706769. Epub 2008 Apr 5. [PubMed:18393465 ]

Showing NP-Card for Dragonamide D (NP0007676)

MOL for NP0007676 (Dragonamide D)

3D MOL for NP0007676 (Dragonamide D)

3D SDF for NP0007676 (Dragonamide D)

3D-SDF for NP0007676 (Dragonamide D)

PDB for NP0007676 (Dragonamide D)

3D PDB for NP0007676 (Dragonamide D)

SMILES for NP0007676 (Dragonamide D)

INCHI for NP0007676 (Dragonamide D)

Structure for NP0007676 (Dragonamide D)

3D Structure for NP0007676 (Dragonamide D)