NP-MRD: Showing NP-Card for Trinickiabactin (NP0020691)

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Record Information

Version

2.0

Created at

2021-01-06 06:04:44 UTC

Updated at

2021-07-15 17:34:20 UTC

NP-MRD ID

NP0020691

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trinickiabactin

Provided By

NPAtlas

Description

Trinickiabactin is found in Trinickia caryophylli. Trinickiabactin was first documented in 2020 (PMID: 31605027). Based on a literature review very few articles have been published on Trinickiabactin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107533D          

115114  0  0  0  0            999 V2000
   13.4153   -2.3935    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825   -2.1616   -0.6611 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5117   -3.2549   -0.8597 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6520   -3.6316    0.2647 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7129   -2.6907    0.9008 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2452   -1.5245    1.6339 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1567   -0.6564    2.2633 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2536   -0.0541    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2902   -0.3060    0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2464    0.8980    1.6809 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585    1.5066    0.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9529    1.6441    1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275    1.3224    2.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278    2.1557    0.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271    2.3664    0.5748 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7874    1.2566    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    0.0921    0.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    1.4271   -0.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    0.3136   -0.9299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7036    0.6072   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    1.8484   -0.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278   -0.3611   -0.6427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149   -0.0176   -0.4114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5175   -0.0662    1.0224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4005   -1.3064    1.7754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1241   -2.5156    1.3501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8712   -3.6240    2.2875 N   0  3  0  0  0  4  0  0  0  0  0  0
   -5.2826   -3.3378    3.5922 O   0  5  0  0  0  1  0  0  0  0  0  0
   -4.3453   -4.7113    1.9800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910   -5.6445    3.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0004   -0.7484   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051   -1.6550   -2.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4128   -0.5308   -1.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2292   -1.2779   -2.3101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6179   -0.8513   -2.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4363   -1.4958   -3.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1439    0.2220   -1.6057 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5501    0.6141   -1.7091 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4625   -0.4151   -1.1612 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2121   -0.6917    0.3153 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4163    0.5749    1.1266 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2059    0.3169    2.5297 N   0  3  0  0  0  4  0  0  0  0  0  0
  -10.0199   -0.1422    3.0188 O   0  5  0  0  0  1  0  0  0  0  0  0
  -12.1473    0.5189    3.3703 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3822    0.9817    2.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8503    0.8851   -3.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9505    0.8242   -3.9921 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1303    1.2155   -3.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    0.1158   -2.4392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7062    1.3174   -3.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -0.1718   -2.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    3.7424    0.2342 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4806    4.1160   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    4.0699    0.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8623    2.9591    0.5785 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8392    3.5659    1.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2376    2.9066    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2268    3.2531    0.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4685    2.4518   -1.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8689   -2.7947    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2280   -3.0781    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8901   -1.4393    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1800   -2.1852   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0771   -1.1471   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0960   -4.1863   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8596   -3.0273   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3080   -4.0692    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0596   -4.5464   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0534   -3.2754    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9883   -2.3668    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9305   -0.9071    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8719   -1.9176    2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6485    0.1523    2.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5816   -1.3045    2.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1956    1.1247    2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4586    1.0564   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005    2.4118   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    2.2989    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    2.3619   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -0.5881   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   -1.3607   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1891    1.0789   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6096    0.2418    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156    0.8005    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6614   -1.1440    2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -1.5680    1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841   -2.9188    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2312   -2.3786    1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953   -5.3485    3.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7805    0.2201   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1927   -2.3499   -1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7785   -1.3564   -3.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5494    0.7754   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6815    1.6091   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2622   -1.3827   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5235   -0.1769   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1741   -1.0401    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9485   -1.4472    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4033    1.0182    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6534    1.3482    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2096    0.5224    3.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7566    0.4614   -3.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -0.7579   -2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    1.2984   -4.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    1.2404   -3.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    2.2520   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088   -1.1402   -2.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    4.4331    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    4.1913   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425    5.1447   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    3.4105   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230    4.0713    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750    3.5104   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163    3.2351    2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6864    2.1673   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
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 55 56  1  0  0  0  0
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  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
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  2 63  1  0  0  0  0
  2 64  1  0  0  0  0
  3 65  1  0  0  0  0
  3 66  1  0  0  0  0
  4 67  1  0  0  0  0
  4 68  1  0  0  0  0
  5 69  1  0  0  0  0
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  6 71  1  0  0  0  0
  6 72  1  0  0  0  0
  7 73  1  0  0  0  0
  7 74  1  0  0  0  0
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 14 77  1  0  0  0  0
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 22 81  1  0  0  0  0
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 38 94  1  1  0  0  0
 39 95  1  0  0  0  0
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 41 99  1  0  0  0  0
 41100  1  0  0  0  0
 45101  1  0  0  0  0
 48102  1  0  0  0  0
 49103  1  6  0  0  0
 50104  1  0  0  0  0
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 50106  1  0  0  0  0
 51107  1  0  0  0  0
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 53110  1  0  0  0  0
 53111  1  0  0  0  0
 54112  1  0  0  0  0
 55113  1  6  0  0  0
 56114  1  0  0  0  0
 59115  1  0  0  0  0
M  CHG  4  27   1  28  -1  42   1  43  -1
M  END

     RDKit          3D

115114  0  0  0  0  0  0  0  0999 V2000
   13.4153   -2.3935    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825   -2.1616   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5117   -3.2549   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6520   -3.6316    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7129   -2.6907    0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2452   -1.5245    1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1567   -0.6564    2.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2536   -0.0541    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2902   -0.3060    0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2464    0.8980    1.6809 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585    1.5066    0.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9529    1.6441    1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275    1.3224    2.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278    2.1557    0.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271    2.3664    0.5748 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7874    1.2566    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    0.0921    0.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    1.4271   -0.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    0.3136   -0.9299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7036    0.6072   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    1.8484   -0.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278   -0.3611   -0.6427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149   -0.0176   -0.4114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5175   -0.0662    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4005   -1.3064    1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1241   -2.5156    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712   -3.6240    2.2875 N   0  0  0  0  0  4  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 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  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 23 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 38 46  1  0
 46 47  2  0
 46 48  1  0
 19 49  1  0
 49 50  1  0
 49 51  1  0
 15 52  1  0
 52 53  1  0
 52 54  1  0
 11 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 57 59  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  0
  2 64  1  0
  3 65  1  0
  3 66  1  0
  4 67  1  0
  4 68  1  0
  5 69  1  0
  5 70  1  0
  6 71  1  0
  6 72  1  0
  7 73  1  0
  7 74  1  0
 10 75  1  0
 11 76  1  6
 14 77  1  0
 15 78  1  1
 18 79  1  0
 19 80  1  1
 22 81  1  0
 23 82  1  6
 24 83  1  0
 24 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  0
 26 88  1  0
 30 89  1  0
 33 90  1  0
 34 91  1  0
 34 92  1  0
 37 93  1  0
 38 94  1  1
 39 95  1  0
 39 96  1  0
 40 97  1  0
 40 98  1  0
 41 99  1  0
 41100  1  0
 45101  1  0
 48102  1  0
 49103  1  6
 50104  1  0
 50105  1  0
 50106  1  0
 51107  1  0
 52108  1  1
 53109  1  0
 53110  1  0
 53111  1  0
 54112  1  0
 55113  1  6
 56114  1  0
 59115  1  0
M  CHG  4  27   1  28  -1  42   1  43  -1
M  END


  Mrv1652307042107533D          

115114  0  0  0  0            999 V2000
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    0.0484   -0.5881   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   -1.3607   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6096    0.2418    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6614   -1.1440    2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -1.5680    1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841   -2.9188    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2312   -2.3786    1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953   -5.3485    3.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7805    0.2201   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3618    1.2984   -4.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    1.2404   -3.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    2.2520   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088   -1.1402   -2.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    4.4331    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0425    5.1447   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    3.4105   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230    4.0713    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750    3.5104   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163    3.2351    2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6864    2.1673   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 19 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 15 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 11 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  2 63  1  0  0  0  0
  2 64  1  0  0  0  0
  3 65  1  0  0  0  0
  3 66  1  0  0  0  0
  4 67  1  0  0  0  0
  4 68  1  0  0  0  0
  5 69  1  0  0  0  0
  5 70  1  0  0  0  0
  6 71  1  0  0  0  0
  6 72  1  0  0  0  0
  7 73  1  0  0  0  0
  7 74  1  0  0  0  0
 10 75  1  0  0  0  0
 11 76  1  6  0  0  0
 14 77  1  0  0  0  0
 15 78  1  1  0  0  0
 18 79  1  0  0  0  0
 19 80  1  1  0  0  0
 22 81  1  0  0  0  0
 23 82  1  6  0  0  0
 24 83  1  0  0  0  0
 24 84  1  0  0  0  0
 25 85  1  0  0  0  0
 25 86  1  0  0  0  0
 26 87  1  0  0  0  0
 26 88  1  0  0  0  0
 30 89  1  0  0  0  0
 33 90  1  0  0  0  0
 34 91  1  0  0  0  0
 34 92  1  0  0  0  0
 37 93  1  0  0  0  0
 38 94  1  1  0  0  0
 39 95  1  0  0  0  0
 39 96  1  0  0  0  0
 40 97  1  0  0  0  0
 40 98  1  0  0  0  0
 41 99  1  0  0  0  0
 41100  1  0  0  0  0
 45101  1  0  0  0  0
 48102  1  0  0  0  0
 49103  1  6  0  0  0
 50104  1  0  0  0  0
 50105  1  0  0  0  0
 50106  1  0  0  0  0
 51107  1  0  0  0  0
 52108  1  1  0  0  0
 53109  1  0  0  0  0
 53110  1  0  0  0  0
 53111  1  0  0  0  0
 54112  1  0  0  0  0
 55113  1  6  0  0  0
 56114  1  0  0  0  0
 59115  1  0  0  0  0
M  CHG  4  27   1  28  -1  42   1  43  -1
M  END
> <DATABASE_ID>
NP0020691

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\N=[N+](\[O-])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[N+](\[O-])=N\O[H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H56N10O17/c1-4-5-6-7-8-13-21(45)36-25(26(47)32(54)55)30(51)38-24(18(3)44)29(50)37-23(17(2)43)28(49)35-19(11-9-14-41(58)39-56)27(48)33-16-22(46)34-20(31(52)53)12-10-15-42(59)40-57/h17-20,23-26,43-44,47,56-57H,4-16H2,1-3H3,(H,33,48)(H,34,46)(H,35,49)(H,36,45)(H,37,50)(H,38,51)(H,52,53)(H,54,55)/b41-39-,42-40+/t17-,18-,19-,20-,23-,24+,25-,26-/m1/s1

> <INCHI_KEY>
DGRANLNYVKAJEA-DDAPDXDOSA-N

> <FORMULA>
C32H56N10O17

> <MOLECULAR_WEIGHT>
852.853

> <EXACT_MASS>
852.382490383

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
84.27543616165647

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-[(4R)-4-[(2R,3R)-2-[(2S,3R)-2-[(2R,3R)-3-carboxy-3-hydroxy-2-octanamidopropanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-4-[({[(1R)-1-carboxy-4-[(E)-2-hydroxy-1-oxidodiazen-1-ium-1-yl]butyl]carbamoyl}methyl)carbamoyl]butyl](hydroxyimino)oxidoazanium

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-7.663429666943494

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7279989362427393

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2077458893693587

> <JCHEM_POLAR_SURFACE_AREA>
427.21000000000004

> <JCHEM_REFRACTIVITY>
199.28810000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-[(4R)-4-[(2R,3R)-2-[(2S,3R)-2-[(2R,3R)-3-carboxy-3-hydroxy-2-octanamidopropanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-4-[({[(1R)-1-carboxy-4-[(E)-2-hydroxy-1-oxidodiazen-1-ium-1-yl]butyl]carbamoyl}methyl)carbamoyl]butyl](hydroxyimino)oxidoazanium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115114  0  0  0  0  0  0  0  0999 V2000
   13.4153   -2.3935    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825   -2.1616   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5117   -3.2549   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6520   -3.6316    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7129   -2.6907    0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2452   -1.5245    1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1567   -0.6564    2.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2536   -0.0541    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2902   -0.3060    0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2464    0.8980    1.6809 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585    1.5066    0.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9529    1.6441    1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275    1.3224    2.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278    2.1557    0.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271    2.3664    0.5748 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7874    1.2566    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    0.0921    0.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    1.4271   -0.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    0.3136   -0.9299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7036    0.6072   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1149   -0.0176   -0.4114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5175   -0.0662    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4005   -1.3064    1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1241   -2.5156    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2292   -1.2779   -2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6179   -0.8513   -2.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4363   -1.4958   -3.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1439    0.2220   -1.6057 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5501    0.6141   -1.7091 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4625   -0.4151   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2121   -0.6917    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4163    0.5749    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2059    0.3169    2.5297 N   0  0  0  0  0  4  0  0  0  0  0  0
  -10.0199   -0.1422    3.0188 O   0  0  0  0  0  1  0  0  0  0  0  0
  -12.1473    0.5189    3.3703 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3822    0.9817    2.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8503    0.8851   -3.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9505    0.8242   -3.9921 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1303    1.2155   -3.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    0.1158   -2.4392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7062    1.3174   -3.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -0.1718   -2.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    3.7424    0.2342 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4806    4.1160   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    4.0699    0.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8623    2.9591    0.5785 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8392    3.5659    1.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2376    2.9066    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2268    3.2531    0.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4685    2.4518   -1.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8689   -2.7947    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2280   -3.0781    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8901   -1.4393    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1800   -2.1852   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0771   -1.1471   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0960   -4.1863   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8596   -3.0273   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3080   -4.0692    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0596   -4.5464   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0534   -3.2754    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9883   -2.3668    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9305   -0.9071    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8719   -1.9176    2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6485    0.1523    2.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5816   -1.3045    2.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1956    1.1247    2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4586    1.0564   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005    2.4118   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    2.2989    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    2.3619   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -0.5881   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   -1.3607   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1891    1.0789   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6096    0.2418    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156    0.8005    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6614   -1.1440    2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -1.5680    1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841   -2.9188    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2312   -2.3786    1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953   -5.3485    3.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7805    0.2201   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1927   -2.3499   -1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7785   -1.3564   -3.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5494    0.7754   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6815    1.6091   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2622   -1.3827   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5235   -0.1769   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1741   -1.0401    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9485   -1.4472    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4033    1.0182    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6534    1.3482    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2096    0.5224    3.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7566    0.4614   -3.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -0.7579   -2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    1.2984   -4.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    1.2404   -3.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    2.2520   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088   -1.1402   -2.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    4.4331    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    4.1913   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425    5.1447   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    3.4105   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230    4.0713    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750    3.5104   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163    3.2351    2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6864    2.1673   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 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  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 23 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 38 46  1  0
 46 47  2  0
 46 48  1  0
 19 49  1  0
 49 50  1  0
 49 51  1  0
 15 52  1  0
 52 53  1  0
 52 54  1  0
 11 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 57 59  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  0
  2 64  1  0
  3 65  1  0
  3 66  1  0
  4 67  1  0
  4 68  1  0
  5 69  1  0
  5 70  1  0
  6 71  1  0
  6 72  1  0
  7 73  1  0
  7 74  1  0
 10 75  1  0
 11 76  1  6
 14 77  1  0
 15 78  1  1
 18 79  1  0
 19 80  1  1
 22 81  1  0
 23 82  1  6
 24 83  1  0
 24 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  0
 26 88  1  0
 30 89  1  0
 33 90  1  0
 34 91  1  0
 34 92  1  0
 37 93  1  0
 38 94  1  1
 39 95  1  0
 39 96  1  0
 40 97  1  0
 40 98  1  0
 41 99  1  0
 41100  1  0
 45101  1  0
 48102  1  0
 49103  1  6
 50104  1  0
 50105  1  0
 50106  1  0
 51107  1  0
 52108  1  1
 53109  1  0
 53110  1  0
 53111  1  0
 54112  1  0
 55113  1  6
 56114  1  0
 59115  1  0
M  CHG  4  27   1  28  -1  42   1  43  -1
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      13.415  -2.393   0.492  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.482  -2.162  -0.661  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.512  -3.255  -0.860  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.652  -3.632   0.265  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.713  -2.691   0.901  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.245  -1.525   1.634  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.157  -0.656   2.263  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.254  -0.054   1.272  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.290  -0.306   0.052  0.00  0.00           O+0
HETATM   10  N   UNK     0       7.246   0.898   1.681  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.359   1.507   0.747  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.953   1.644   1.197  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.628   1.322   2.342  0.00  0.00           O+0
HETATM   14  N   UNK     0       4.028   2.156   0.263  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.627   2.366   0.575  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.787   1.257   0.114  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.225   0.092   0.294  0.00  0.00           O+0
HETATM   18  N   UNK     0       0.555   1.427  -0.498  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.291   0.314  -0.930  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.704   0.607  -0.673  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.988   1.848  -0.464  0.00  0.00           O+0
HETATM   22  N   UNK     0      -2.728  -0.361  -0.643  0.00  0.00           N+0
HETATM   23  C   UNK     0      -4.115  -0.018  -0.411  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.518  -0.066   1.022  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.401  -1.306   1.775  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.124  -2.516   1.350  0.00  0.00           C+0
HETATM   27  N   UNK     0      -4.871  -3.624   2.288  0.00  0.00           N+1
HETATM   28  O   UNK     0      -5.283  -3.338   3.592  0.00  0.00           O-1
HETATM   29  N   UNK     0      -4.345  -4.711   1.980  0.00  0.00           N+0
HETATM   30  O   UNK     0      -4.191  -5.644   3.016  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.000  -0.748  -1.302  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.505  -1.655  -2.032  0.00  0.00           O+0
HETATM   33  N   UNK     0      -6.413  -0.531  -1.434  0.00  0.00           N+0
HETATM   34  C   UNK     0      -7.229  -1.278  -2.310  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.618  -0.851  -2.343  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.436  -1.496  -3.106  0.00  0.00           O+0
HETATM   37  N   UNK     0      -9.144   0.222  -1.606  0.00  0.00           N+0
HETATM   38  C   UNK     0     -10.550   0.614  -1.709  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.463  -0.415  -1.161  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.212  -0.692   0.315  0.00  0.00           C+0
HETATM   41  C   UNK     0     -11.416   0.575   1.127  0.00  0.00           C+0
HETATM   42  N   UNK     0     -11.206   0.317   2.530  0.00  0.00           N+1
HETATM   43  O   UNK     0     -10.020  -0.142   3.019  0.00  0.00           O-1
HETATM   44  N   UNK     0     -12.147   0.519   3.370  0.00  0.00           N+0
HETATM   45  O   UNK     0     -13.382   0.982   2.994  0.00  0.00           O+0
HETATM   46  C   UNK     0     -10.850   0.885  -3.128  0.00  0.00           C+0
HETATM   47  O   UNK     0      -9.950   0.824  -3.992  0.00  0.00           O+0
HETATM   48  O   UNK     0     -12.130   1.216  -3.553  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.146   0.116  -2.439  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.706   1.317  -3.149  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.160  -0.172  -2.772  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.208   3.742   0.234  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.481   4.116  -1.211  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.898   4.070   0.521  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.862   2.959   0.579  0.00  0.00           C+0
HETATM   56  O   UNK     0       6.839   3.566   1.843  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.238   2.907   0.078  0.00  0.00           C+0
HETATM   58  O   UNK     0       9.227   3.253   0.770  0.00  0.00           O+0
HETATM   59  O   UNK     0       8.469   2.452  -1.235  0.00  0.00           O+0
HETATM   60  H   UNK     0      12.869  -2.795   1.364  0.00  0.00           H+0
HETATM   61  H   UNK     0      14.228  -3.078   0.160  0.00  0.00           H+0
HETATM   62  H   UNK     0      13.890  -1.439   0.838  0.00  0.00           H+0
HETATM   63  H   UNK     0      13.180  -2.185  -1.615  0.00  0.00           H+0
HETATM   64  H   UNK     0      12.077  -1.147  -0.660  0.00  0.00           H+0
HETATM   65  H   UNK     0      12.096  -4.186  -1.200  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.860  -3.027  -1.768  0.00  0.00           H+0
HETATM   67  H   UNK     0      11.308  -4.069   1.097  0.00  0.00           H+0
HETATM   68  H   UNK     0      10.060  -4.546  -0.080  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.053  -3.275   1.642  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.988  -2.367   0.094  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.931  -0.907   1.061  0.00  0.00           H+0
HETATM   72  H   UNK     0      10.872  -1.918   2.509  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.649   0.152   2.837  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.582  -1.305   2.963  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.196   1.125   2.703  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.459   1.056  -0.246  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.301   2.412  -0.727  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.549   2.299   1.723  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.147   2.362  -0.700  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.048  -0.588  -0.423  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.489  -1.361  -0.787  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.189   1.079  -0.676  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.610   0.242   1.035  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.016   0.801   1.544  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.661  -1.144   2.867  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.300  -1.568   1.854  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.884  -2.919   0.363  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.231  -2.379   1.376  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.095  -5.348   3.982  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.781   0.220  -0.831  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.193  -2.350  -1.949  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.779  -1.356  -3.340  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.549   0.775  -0.962  0.00  0.00           H+0
HETATM   94  H   UNK     0     -10.681   1.609  -1.194  0.00  0.00           H+0
HETATM   95  H   UNK     0     -11.262  -1.383  -1.678  0.00  0.00           H+0
HETATM   96  H   UNK     0     -12.524  -0.177  -1.302  0.00  0.00           H+0
HETATM   97  H   UNK     0     -10.174  -1.040   0.453  0.00  0.00           H+0
HETATM   98  H   UNK     0     -11.948  -1.447   0.640  0.00  0.00           H+0
HETATM   99  H   UNK     0     -12.403   1.018   0.983  0.00  0.00           H+0
HETATM  100  H   UNK     0     -10.653   1.348   0.828  0.00  0.00           H+0
HETATM  101  H   UNK     0     -14.210   0.522   3.330  0.00  0.00           H+0
HETATM  102  H   UNK     0     -12.757   0.461  -3.830  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.774  -0.758  -2.700  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.362   1.298  -4.216  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.811   1.240  -3.124  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.381   2.252  -2.657  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.309  -1.140  -2.674  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.849   4.433   0.867  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.568   4.191  -1.366  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.042   5.145  -1.366  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.981   3.410  -1.883  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.723   4.071   1.489  0.00  0.00           H+0
HETATM  113  H   UNK     0       6.175   3.510  -0.087  0.00  0.00           H+0
HETATM  114  H   UNK     0       7.616   3.235   2.390  0.00  0.00           H+0
HETATM  115  H   UNK     0       7.686   2.167  -1.825  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3   63   64                                             
CONECT    3    2    4   65   66                                             
CONECT    4    3    5   67   68                                             
CONECT    5    4    6   69   70                                             
CONECT    6    5    7   71   72                                             
CONECT    7    6    8   73   74                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   75                                                  
CONECT   11   10   12   55   76                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   77                                                  
CONECT   15   14   16   52   78                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   79                                                  
CONECT   19   18   20   49   80                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   81                                                  
CONECT   23   22   24   31   82                                             
CONECT   24   23   25   83   84                                             
CONECT   25   24   26   85   86                                             
CONECT   26   25   27   87   88                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   89                                                       
CONECT   31   23   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   90                                                  
CONECT   34   33   35   91   92                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   93                                                  
CONECT   38   37   39   46   94                                             
CONECT   39   38   40   95   96                                             
CONECT   40   39   41   97   98                                             
CONECT   41   40   42   99  100                                             
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44  101                                                       
CONECT   46   38   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46  102                                                       
CONECT   49   19   50   51  103                                             
CONECT   50   49  104  105  106                                             
CONECT   51   49  107                                                       
CONECT   52   15   53   54  108                                             
CONECT   53   52  109  110  111                                             
CONECT   54   52  112                                                       
CONECT   55   11   56   57  113                                             
CONECT   56   55  114                                                       
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57  115                                                       
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    2                                                            
CONECT   65    3                                                            
CONECT   66    3                                                            
CONECT   67    4                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    5                                                            
CONECT   71    6                                                            
CONECT   72    6                                                            
CONECT   73    7                                                            
CONECT   74    7                                                            
CONECT   75   10                                                            
CONECT   76   11                                                            
CONECT   77   14                                                            
CONECT   78   15                                                            
CONECT   79   18                                                            
CONECT   80   19                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   26                                                            
CONECT   89   30                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   34                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   41                                                            
CONECT  101   45                                                            
CONECT  102   48                                                            
CONECT  103   49                                                            
CONECT  104   50                                                            
CONECT  105   50                                                            
CONECT  106   50                                                            
CONECT  107   51                                                            
CONECT  108   52                                                            
CONECT  109   53                                                            
CONECT  110   53                                                            
CONECT  111   53                                                            
CONECT  112   54                                                            
CONECT  113   55                                                            
CONECT  114   56                                                            
CONECT  115   59                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  228    0
END

RDKit          3D

115114  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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 55 57  1  0
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  1 60  1  0
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  3 66  1  0
  4 67  1  0
  4 68  1  0
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 30 89  1  0
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 40 97  1  0
 40 98  1  0
 41 99  1  0
 41100  1  0
 45101  1  0
 48102  1  0
 49103  1  6
 50104  1  0
 50105  1  0
 50106  1  0
 51107  1  0
 52108  1  1
 53109  1  0
 53110  1  0
 53111  1  0
 54112  1  0
 55113  1  6
 56114  1  0
 59115  1  0
M  CHG  4  27   1  28  -1  42   1  43  -1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₅₆N₁₀O₁₇

Average Mass

852.8530 Da

Monoisotopic Mass

852.38249 Da

IUPAC Name

(Z)-[(4R)-4-[(2R,3R)-2-[(2S,3R)-2-[(2R,3R)-3-carboxy-3-hydroxy-2-octanamidopropanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-4-[({[(1R)-1-carboxy-4-[(E)-2-hydroxy-1-oxidodiazen-1-ium-1-yl]butyl]carbamoyl}methyl)carbamoyl]butyl](hydroxyimino)oxidoazanium

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)N[C@H]([C@@H](O)C(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCC[N+]([O-])=NO)C(=O)NCC(=O)N[C@H](CCC[N+]([O-])=NO)C(O)=O

InChI Identifier

InChI=1S/C32H56N10O17/c1-4-5-6-7-8-13-21(45)36-25(26(47)32(54)55)30(51)38-24(18(3)44)29(50)37-23(17(2)43)28(49)35-19(11-9-14-41(58)39-56)27(48)33-16-22(46)34-20(31(52)53)12-10-15-42(59)40-57/h17-20,23-26,43-44,47,56-57H,4-16H2,1-3H3,(H,33,48)(H,34,46)(H,35,49)(H,36,45)(H,37,50)(H,38,51)(H,52,53)(H,54,55)/t17-,18-,19-,20-,23-,24+,25-,26-/m1/s1

InChI Key

DGRANLNYVKAJEA-DDAPDXDOSA-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
Trinickia caryophylli	NPAtlas	31605027

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	-0.64	ALOGPS
logP	-7.7	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	427.21 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	199.29 m³·mol⁻¹	ChemAxon
Polarizability	84.28 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

NPA024966

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145720743

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jiao J, Du J, Frediansyah A, Jahanshah G, Gross H: Structure elucidation and biosynthetic locus of trinickiabactin from the plant pathogenic bacterium Trinickia caryophylli. J Antibiot (Tokyo). 2020 Jan;73(1):28-34. doi: 10.1038/s41429-019-0246-0. Epub 2019 Oct 11. [PubMed:31605027 ]

Showing NP-Card for Trinickiabactin (NP0020691)

MOL for NP0020691 (Trinickiabactin)

3D MOL for NP0020691 (Trinickiabactin)

3D SDF for NP0020691 (Trinickiabactin)

3D-SDF for NP0020691 (Trinickiabactin)

PDB for NP0020691 (Trinickiabactin)

3D PDB for NP0020691 (Trinickiabactin)

SMILES for NP0020691 (Trinickiabactin)

INCHI for NP0020691 (Trinickiabactin)

Structure for NP0020691 (Trinickiabactin)

3D Structure for NP0020691 (Trinickiabactin)