NP-MRD: Showing NP-Card for (2s)-n-[(2s,3s)-1-[(3s,7s,10s,13e)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanimidic acid (NP0265812)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 09:56:06 UTC

Updated at

2022-09-08 09:56:06 UTC

NP-MRD ID

NP0265812

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-n-[(2s,3s)-1-[(3s,7s,10s,13e)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanimidic acid

Description

Paliurine C belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. (2s)-n-[(2s,3s)-1-[(3s,7s,10s,13e)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanimidic acid is found in Paliurus ramosissimus. Based on a literature review very few articles have been published on Paliurine C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082211562D          

 48 51  0  0  1  0            999 V2000
   -1.8667    1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226    0.3747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8097    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -0.3997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7198   -0.5407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639    0.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611   -0.0482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5897    0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4025    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6869   -0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4997   -0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0283    0.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7439    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9311    1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1584   -0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170   -1.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784   -1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627   -1.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -0.8922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -0.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559   -1.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0735   -0.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -0.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582   -1.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7831   -0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863   -1.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -2.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -2.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -3.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -4.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -4.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -3.6169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2430   -3.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9217   -3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -4.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555   -5.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -2.7947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093   -2.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -2.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -1.4670    0.0000 C   0  0  1  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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  5 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
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  4  0  0  0
 46 48  1  0  0  0  0
 25 48  1  0  0  0  0
 48 22  1  1  0  0  0
M  END

     RDKit          3D

 99102  0  0  0  0  0  0  0  0999 V2000
    2.4813   -0.1079    5.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   -0.8015    4.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492   -0.0085    3.2886 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2651    0.1514    3.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -0.7817    1.9448 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9857   -0.9624    1.4916 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -0.2875    1.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    0.9894    2.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189   -0.8081    0.9035 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1349    0.1171    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5816    0.7184   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9494    1.9409   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444    2.4651   -2.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5675    1.7837   -3.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952    0.5637   -3.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    0.0676   -2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595   -2.1454    0.3583 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343   -2.2511   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697   -3.0807    1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -0.4050    1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107   -0.6797    1.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    0.1922   -0.1454 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796    0.6549   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715    1.9704   -1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864    1.4817   -1.9202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2603    2.5968   -1.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    2.7563   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    3.8522   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    4.2240    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7838    3.4539   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336    3.8482    0.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539    4.9323    1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8015    2.3366   -0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656    1.9872   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1352    1.6964   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3994    0.3757   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6117   -0.5133   -0.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067   -0.8267    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487   -0.6299    1.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -1.4363   -1.1385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0903   -2.9513   -1.1799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5942   -2.9515   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -3.4813   -2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852   -4.9554   -2.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270   -1.2709   -1.2041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -0.7206   -1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470   -1.1677   -2.6506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    0.4831   -0.8879 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4710   -0.3551    6.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224   -0.5881    6.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    0.9778    5.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -1.8238    4.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724   -0.9049    3.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    0.9794    3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972   -0.8730    3.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    0.8912    3.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744    0.4500    4.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -1.8545    2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091    1.3782    2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9494   -1.0113    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1195   -0.3908   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464    0.9783    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    2.5207   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480    3.4130   -2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    2.1852   -4.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744    0.0556   -4.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823   -0.9099   -2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674   -2.6564   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214   -1.3732   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.0688   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3305   -4.0612    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475   -3.2132    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883   -2.6181    2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -0.0177   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.9353   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    2.6859   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    2.3832   -2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    1.0078   -2.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734    4.5040   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913    5.0734    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2577    4.7603    2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8261    5.9103    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9781    4.9437    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143    1.1545   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0390    2.3578   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2630   -0.0084   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956    0.2299    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1731   -1.0888   -2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774   -3.4349   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1054   -2.8074   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9271   -2.1729   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9240   -3.9200   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -3.2273   -2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440   -2.8963   -3.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -5.4800   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781   -5.3385   -3.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460   -5.0278   -3.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829   -1.9419   -2.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    0.8740   -0.1340 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 17 19  1  0
  5 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
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 16 11  1  0
 48 22  1  0
 48 25  1  0
 34 27  2  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  6
  4 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  1
  8 59  1  0
  9 60  1  1
 10 61  1  0
 10 62  1  0
 12 63  1  0
 13 64  1  0
 14 65  1  0
 15 66  1  0
 16 67  1  0
 18 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 19 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  6
 28 79  1  0
 29 80  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
 34 84  1  0
 35 85  1  0
 36 86  1  0
 39 87  1  0
 40 88  1  6
 47 98  1  0
 48 99  1  1
 41 89  1  1
 42 90  1  0
 42 91  1  0
 42 92  1  0
 43 93  1  0
 43 94  1  0
 44 95  1  0
 44 96  1  0
 44 97  1  0
M  END


  Mrv1652309082211562D          

 48 51  0  0  1  0            999 V2000
   -1.8667    1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226    0.3747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8097    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -0.3997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7198   -0.5407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639    0.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611   -0.0482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5897    0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4025    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6869   -0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4997   -0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0283    0.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7439    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9311    1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1584   -0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170   -1.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784   -1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627   -1.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -0.8922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -0.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559   -1.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0735   -0.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -0.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582   -1.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7831   -0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863   -1.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -2.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -2.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -3.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -4.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -4.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -3.6169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2430   -3.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9217   -3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -4.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555   -5.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -2.7947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093   -2.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -2.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -1.4670    0.0000 C   0  0  1  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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  5 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
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  4  0  0  0
 46 48  1  0  0  0  0
 25 48  1  0  0  0  0
 48 22  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0265812

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](N=C(O)[C@H](CC1=CC=CC=C1)N(C)C)C(=O)N1CC[C@@H]2OC3=CC=C(OC)C(=C3)\C=C\N=C(O)[C@@H](N=C(O)[C@@H]12)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C37H51N5O6/c1-8-23(3)31-35(44)38-19-17-26-22-27(15-16-29(26)47-7)48-30-18-20-42(33(30)36(45)39-31)37(46)32(24(4)9-2)40-34(43)28(41(5)6)21-25-13-11-10-12-14-25/h10-17,19,22-24,28,30-33H,8-9,18,20-21H2,1-7H3,(H,38,44)(H,39,45)(H,40,43)/b19-17+/t23-,24-,28-,30-,31-,32-,33-/m0/s1

> <INCHI_KEY>
POEQHGHIJHCNFK-WQKKCOBFSA-N

> <FORMULA>
C37H51N5O6

> <MOLECULAR_WEIGHT>
661.844

> <EXACT_MASS>
661.383934382

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.08052068783985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S,3S)-1-[(3S,7S,10S,13E)-10-[(2S)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanimidic acid

> <JCHEM_LOGP>
-1.70383284499888

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
-5.014852140506155

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.2599790312965

> <JCHEM_PKA_STRONGEST_BASIC>
14.951500668031082

> <JCHEM_POLAR_SURFACE_AREA>
139.78

> <JCHEM_REFRACTIVITY>
185.68780000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S,3S)-1-[(3S,7S,10S,13E)-10-[(2S)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.485   3.328   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.015   1.882   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.029   0.699   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.511   0.963   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.560  -0.746   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -5.077  -1.009   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -6.063   0.173   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.533   1.619   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.581  -0.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.567   1.092   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.085   0.829   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.616  -0.616   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.133  -0.880   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.119   0.303   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.589   1.749   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.071   2.012   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -8.112  -1.536   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -9.629  -1.799   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.125  -2.718   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.573  -1.929   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.104  -3.374   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -1.056  -1.666   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.377  -0.283   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.148  -0.502   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.411  -2.019   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.004  -0.598   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.539  -0.723   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.815   0.139   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.200  -0.535   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.308  -2.071   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.762  -2.579   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.928  -1.573   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.238  -3.239   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.894  -2.221   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.113  -4.773   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.721  -5.433   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       3.597  -6.968   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       2.205  -7.627   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.080  -9.162   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.938  -6.752   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.454  -7.411   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.721  -6.535   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.578  -8.946   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.970  -9.605   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       1.063  -5.217   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      -0.204  -4.341   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.620  -4.947   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.049  -2.738   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    5   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   48                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   48                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33   27                                                       
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   40   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   25   22                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₁N₅O₆

Average Mass

661.8440 Da

Monoisotopic Mass

661.38393 Da

IUPAC Name

(2S)-N-[(2S,3S)-1-[(3S,7S,10S,13E)-10-[(2S)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](N=C(O)[C@H](CC1=CC=CC=C1)N(C)C)C(=O)N1CC[C@@H]2OC3=CC=C(OC)C(=C3)\C=C\N=C(O)[C@@H](N=C(O)[C@@H]12)[C@@H](C)CC

InChI Identifier

InChI=1S/C37H51N5O6/c1-8-23(3)31-35(44)38-19-17-26-22-27(15-16-29(26)47-7)48-30-18-20-42(33(30)36(45)39-31)37(46)32(24(4)9-2)40-34(43)28(41(5)6)21-25-13-11-10-12-14-25/h10-17,19,22-24,28,30-33H,8-9,18,20-21H2,1-7H3,(H,38,44)(H,39,45)(H,40,43)/b19-17+/t23-,24-,28-,30-,31-,32-,33-/m0/s1

InChI Key

POEQHGHIJHCNFK-WQKKCOBFSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Paliurus ramosissimus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Phenylalanine or derivatives
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
Anisole
Phenol ether
N-acylpyrrolidine
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Fatty acyl
Fatty amide
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Lactam
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Organoheterocyclic compound
Ether
Azacycle
Oxacycle
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Amine
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.7	ChemAxon
pKa (Strongest Acidic)	-7.3	ChemAxon
pKa (Strongest Basic)	14.95	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.78 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	185.69 m³·mol⁻¹	ChemAxon
Polarizability	72.08 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00027463

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

101063134

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-n-[(2s,3s)-1-[(3s,7s,10s,13e)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanimidic acid (NP0265812)

MOL for NP0265812 ((2s)-n-[(2s,3s)-1-[(3s,7s,10s,13e)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanimidic acid)

3D MOL for NP0265812 ((2s)-n-[(2s,3s)-1-[(3s,7s,10s,13e)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanimidic acid)

3D SDF for NP0265812 ((2s)-n-[(2s,3s)-1-[(3s,7s,10s,13e)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanimidic acid)

3D-SDF for NP0265812 ((2s)-n-[(2s,3s)-1-[(3s,7s,10s,13e)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanimidic acid)

PDB for NP0265812 ((2s)-n-[(2s,3s)-1-[(3s,7s,10s,13e)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanimidic acid)

3D PDB for NP0265812 ((2s)-n-[(2s,3s)-1-[(3s,7s,10s,13e)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanimidic acid)

SMILES for NP0265812 ((2s)-n-[(2s,3s)-1-[(3s,7s,10s,13e)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanimidic acid)

INCHI for NP0265812 ((2s)-n-[(2s,3s)-1-[(3s,7s,10s,13e)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanimidic acid)

Structure for NP0265812 ((2s)-n-[(2s,3s)-1-[(3s,7s,10s,13e)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanimidic acid)

3D Structure for NP0265812 ((2s)-n-[(2s,3s)-1-[(3s,7s,10s,13e)-10-[(2s)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanimidic acid)