NP-MRD: Showing NP-Card for Xenortide B (NP0007756)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 04:33:06 UTC

Updated at

2021-07-15 16:58:27 UTC

NP-MRD ID

NP0007756

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Xenortide B

Provided By

NPAtlas

Description

Xenortide B belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Xenortide B is found in Xenorhabdus. Based on a literature review very few articles have been published on Xenortide B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242121123D          

 69 71  0  0  0  0            999 V2000
   -4.1137   -3.6111   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -2.8269   -0.2373 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2582   -1.3801   -0.4690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3977   -1.0226    0.4375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8688    0.3836    0.2940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0033    0.5764    1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5284    0.6203   -1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -0.6849   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -1.1763    0.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240    0.4739   -0.7580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019    1.0627   -1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    1.1094   -0.4492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0770    1.4520    0.9778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0303    2.3690    1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    3.7502    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    4.5824    2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    4.1073    2.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    2.7460    2.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096    1.8703    2.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    0.2373   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   -0.8731   -1.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    0.6274   -0.6696 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -0.1899   -1.0451 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6450    0.4986   -0.7284 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8265   -0.2881   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6070   -0.0272   -2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.9393   -2.2195 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4489   -1.7645   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1898   -2.8313   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8316   -3.5136    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181   -3.1179    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9467   -2.0391    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368   -1.3779   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7387   -3.7411    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6721   -3.0166   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680   -4.5611   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -3.0647   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874   -1.3148   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019   -1.3037    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608   -1.6793    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490    1.1654    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1842    1.6516    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485    0.1624    2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8802    0.0184    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284   -0.1577   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6235    0.5206   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2970    1.6168   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661    0.3770   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    1.8730   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    1.5840   -2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    2.0007   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    0.5353    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697    1.8822    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    4.0604    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    5.6589    2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    4.8273    3.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    2.3840    3.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    0.8114    2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    1.5565   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -0.4545   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316   -1.1301   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    0.6808    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396    1.5011   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4933    0.7474   -2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701   -1.0334   -2.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -3.1708   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4391   -4.3591    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913   -3.6986    2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -1.7333    1.3028 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
  5  7  1  0  0  0  0
  3  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 19 14  1  0  0  0  0
 33 25  1  0  0  0  0
 33 28  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  6  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  1  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  6  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
M  END

     RDKit          3D

 69 71  0  0  0  0  0  0  0  0999 V2000
   -4.1137   -3.6111   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -2.8269   -0.2373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -1.3801   -0.4690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3977   -1.0226    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688    0.3836    0.2940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0033    0.5764    1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5284    0.6203   -1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -0.6849   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -1.1763    0.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240    0.4739   -0.7580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019    1.0627   -1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    1.1094   -0.4492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0770    1.4520    0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    2.3690    1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    3.7502    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    4.5824    2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    4.1073    2.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    2.7460    2.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096    1.8703    2.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    0.2373   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   -0.8731   -1.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    0.6274   -0.6696 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -0.1899   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    0.4986   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265   -0.2881   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6070   -0.0272   -2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.9393   -2.2195 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4489   -1.7645   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1898   -2.8313   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8316   -3.5136    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181   -3.1179    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9467   -2.0391    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368   -1.3779   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7387   -3.7411    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6721   -3.0166   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680   -4.5611   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -3.0647   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874   -1.3148   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019   -1.3037    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608   -1.6793    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490    1.1654    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1842    1.6516    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485    0.1624    2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8802    0.0184    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284   -0.1577   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6235    0.5206   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2970    1.6168   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661    0.3770   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    1.8730   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    1.5840   -2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    2.0007   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    0.5353    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697    1.8822    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    4.0604    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    5.6589    2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    4.8273    3.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    2.3840    3.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    0.8114    2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    1.5565   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -0.4545   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316   -1.1301   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    0.6808    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396    1.5011   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4933    0.7474   -2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701   -1.0334   -2.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -3.1708   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4391   -4.3591    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913   -3.6986    2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -1.7333    1.3028 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
  5  7  1  0
  3  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 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  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 19 14  1  0
 33 25  1  0
 33 28  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  6
  4 39  1  0
  4 40  1  0
  5 41  1  1
  6 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  6
 13 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 26 64  1  0
 27 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
M  END


  Mrv1652306242121123D          

 69 71  0  0  0  0            999 V2000
   -4.1137   -3.6111   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -2.8269   -0.2373 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2582   -1.3801   -0.4690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3977   -1.0226    0.4375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8688    0.3836    0.2940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0033    0.5764    1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5284    0.6203   -1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -0.6849   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -1.1763    0.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240    0.4739   -0.7580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019    1.0627   -1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    1.1094   -0.4492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0770    1.4520    0.9778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0303    2.3690    1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    3.7502    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    4.5824    2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    4.1073    2.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    2.7460    2.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096    1.8703    2.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    0.2373   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   -0.8731   -1.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    0.6274   -0.6696 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -0.1899   -1.0451 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6450    0.4986   -0.7284 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8265   -0.2881   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6070   -0.0272   -2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.9393   -2.2195 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4489   -1.7645   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1898   -2.8313   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8316   -3.5136    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181   -3.1179    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9467   -2.0391    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368   -1.3779   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7387   -3.7411    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6721   -3.0166   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680   -4.5611   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -3.0647   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874   -1.3148   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019   -1.3037    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608   -1.6793    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490    1.1654    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1842    1.6516    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485    0.1624    2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8802    0.0184    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284   -0.1577   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6235    0.5206   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2970    1.6168   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661    0.3770   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    1.8730   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    1.5840   -2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    2.0007   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    0.5353    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697    1.8822    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    4.0604    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    5.6589    2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    4.8273    3.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    2.3840    3.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    0.8114    2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    1.5565   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -0.4545   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316   -1.1301   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    0.6808    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396    1.5011   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4933    0.7474   -2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701   -1.0334   -2.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -3.1708   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4391   -4.3591    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913   -3.6986    2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -1.7333    1.3028 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
  5  7  1  0  0  0  0
  3  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 19 14  1  0  0  0  0
 33 25  1  0  0  0  0
 33 28  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  6  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  1  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  6  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007756

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H36N4O2/c1-19(2)16-24(28-3)27(33)31(4)25(17-20-10-6-5-7-11-20)26(32)29-15-14-21-18-30-23-13-9-8-12-22(21)23/h5-13,18-19,24-25,28,30H,14-17H2,1-4H3,(H,29,32)/t24-,25-/m0/s1

> <INCHI_KEY>
SOIIKURIVIWMKK-DQEYMECFSA-N

> <FORMULA>
C27H36N4O2

> <MOLECULAR_WEIGHT>
448.611

> <EXACT_MASS>
448.283826415

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
51.977182133363165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(1S)-1-{[2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]-N,4-dimethyl-2-(methylamino)pentanamide

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.9800924386666665

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.328580325679937

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.656538393263638

> <JCHEM_PKA_STRONGEST_BASIC>
8.824874539055758

> <JCHEM_POLAR_SURFACE_AREA>
77.23

> <JCHEM_REFRACTIVITY>
132.93160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xenortide A

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 71  0  0  0  0  0  0  0  0999 V2000
   -4.1137   -3.6111   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -2.8269   -0.2373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -1.3801   -0.4690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3977   -1.0226    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688    0.3836    0.2940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0033    0.5764    1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5284    0.6203   -1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -0.6849   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -1.1763    0.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240    0.4739   -0.7580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019    1.0627   -1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    1.1094   -0.4492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0770    1.4520    0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    2.3690    1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    3.7502    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    4.5824    2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    4.1073    2.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    2.7460    2.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096    1.8703    2.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    0.2373   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   -0.8731   -1.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    0.6274   -0.6696 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -0.1899   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    0.4986   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265   -0.2881   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6070   -0.0272   -2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.9393   -2.2195 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4489   -1.7645   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1898   -2.8313   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8316   -3.5136    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181   -3.1179    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9467   -2.0391    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368   -1.3779   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7387   -3.7411    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6721   -3.0166   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680   -4.5611   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -3.0647   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874   -1.3148   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019   -1.3037    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608   -1.6793    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490    1.1654    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1842    1.6516    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485    0.1624    2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8802    0.0184    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284   -0.1577   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6235    0.5206   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2970    1.6168   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661    0.3770   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    1.8730   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    1.5840   -2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    2.0007   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    0.5353    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697    1.8822    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    4.0604    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    5.6589    2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    4.8273    3.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    2.3840    3.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    0.8114    2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    1.5565   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -0.4545   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316   -1.1301   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    0.6808    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396    1.5011   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4933    0.7474   -2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701   -1.0334   -2.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -3.1708   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4391   -4.3591    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913   -3.6986    2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -1.7333    1.3028 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
  5  7  1  0
  3  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 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  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 19 14  1  0
 33 25  1  0
 33 28  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  6
  4 39  1  0
  4 40  1  0
  5 41  1  1
  6 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  6
 13 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 26 64  1  0
 27 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.114  -3.611  -0.612  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.944  -2.827  -0.237  0.00  0.00           N+0
HETATM    3  C   UNK     0      -3.258  -1.380  -0.469  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.398  -1.023   0.438  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.869   0.384   0.294  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.003   0.576   1.312  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.528   0.620  -1.068  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.007  -0.685  -0.122  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.306  -1.176   0.825  0.00  0.00           O+0
HETATM   10  N   UNK     0      -1.524   0.474  -0.758  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.302   1.063  -1.832  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.271   1.109  -0.449  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.077   1.452   0.978  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.030   2.369   1.594  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.821   3.750   1.490  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.726   4.582   2.106  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.814   4.107   2.809  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.009   2.746   2.903  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.110   1.870   2.291  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.886   0.237  -0.850  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.615  -0.873  -1.360  0.00  0.00           O+0
HETATM   22  N   UNK     0       2.219   0.627  -0.670  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.348  -0.190  -1.045  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.645   0.499  -0.728  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.827  -0.288  -1.092  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.607  -0.027  -2.201  0.00  0.00           C+0
HETATM   27  N   UNK     0       7.595  -0.939  -2.220  0.00  0.00           N+0
HETATM   28  C   UNK     0       7.449  -1.765  -1.147  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.190  -2.831  -0.734  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.832  -3.514   0.402  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.718  -3.118   1.128  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.947  -2.039   0.734  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.337  -1.378  -0.412  0.00  0.00           C+0
HETATM   34  H   UNK     0      -4.739  -3.741   0.289  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.672  -3.017  -1.375  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.768  -4.561  -1.054  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.201  -3.065  -0.939  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.587  -1.315  -1.504  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.202  -1.304   1.498  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.261  -1.679   0.102  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.149   1.165   0.478  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.184   1.652   1.464  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.649   0.162   2.265  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.880   0.018   0.978  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.228  -0.158  -1.807  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.624   0.521  -0.948  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.297   1.617  -1.462  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.966   0.377  -2.353  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.913   1.873  -1.387  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.606   1.584  -2.548  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.167   2.001  -1.121  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.048   0.535   1.622  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.970   1.882   1.153  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.043   4.060   0.930  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.526   5.659   2.001  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.500   4.827   3.277  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.866   2.384   3.458  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.321   0.811   2.405  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.417   1.557  -0.243  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.248  -0.455  -2.110  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.332  -1.130  -0.421  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.658   0.681   0.376  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.640   1.501  -1.197  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.493   0.747  -2.945  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.370  -1.033  -2.928  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.072  -3.171  -1.280  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.439  -4.359   0.708  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.491  -3.699   2.013  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.079  -1.733   1.303  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3   37                                                  
CONECT    3    2    4    8   38                                             
CONECT    4    3    5   39   40                                             
CONECT    5    4    6    7   41                                             
CONECT    6    5   42   43   44                                             
CONECT    7    5   45   46   47                                             
CONECT    8    3    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10   48   49   50                                             
CONECT   12   10   13   20   51                                             
CONECT   13   12   14   52   53                                             
CONECT   14   13   15   19                                                  
CONECT   15   14   16   54                                                  
CONECT   16   15   17   55                                                  
CONECT   17   16   18   56                                                  
CONECT   18   17   19   57                                                  
CONECT   19   18   14   58                                                  
CONECT   20   12   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   59                                                  
CONECT   23   22   24   60   61                                             
CONECT   24   23   25   62   63                                             
CONECT   25   24   26   33                                                  
CONECT   26   25   27   64                                                  
CONECT   27   26   28   65                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30   66                                                  
CONECT   30   29   31   67                                                  
CONECT   31   30   32   68                                                  
CONECT   32   31   33   69                                                  
CONECT   33   32   25   28                                                  
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END

RDKit          3D

69 71  0  0  0  0  0  0  0  0999 V2000
   -4.1137   -3.6111   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -2.8269   -0.2373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -1.3801   -0.4690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3977   -1.0226    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688    0.3836    0.2940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0033    0.5764    1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5284    0.6203   -1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -0.6849   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -1.1763    0.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240    0.4739   -0.7580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019    1.0627   -1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    1.1094   -0.4492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0770    1.4520    0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    2.3690    1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    3.7502    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    4.5824    2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    4.1073    2.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    2.7460    2.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096    1.8703    2.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    0.2373   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   -0.8731   -1.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    0.6274   -0.6696 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -0.1899   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    0.4986   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265   -0.2881   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6070   -0.0272   -2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.9393   -2.2195 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4489   -1.7645   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1898   -2.8313   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8316   -3.5136    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181   -3.1179    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9467   -2.0391    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368   -1.3779   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7387   -3.7411    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6721   -3.0166   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680   -4.5611   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -3.0647   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874   -1.3148   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019   -1.3037    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608   -1.6793    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490    1.1654    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1842    1.6516    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485    0.1624    2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8802    0.0184    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284   -0.1577   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6235    0.5206   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2970    1.6168   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661    0.3770   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    1.8730   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    1.5840   -2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    2.0007   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    0.5353    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697    1.8822    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    4.0604    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    5.6589    2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    4.8273    3.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    2.3840    3.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    0.8114    2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    1.5565   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -0.4545   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316   -1.1301   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    0.6808    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396    1.5011   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4933    0.7474   -2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701   -1.0334   -2.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -3.1708   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4391   -4.3591    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913   -3.6986    2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -1.7333    1.3028 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
  5  7  1  0
  3  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 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  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 19 14  1  0
 33 25  1  0
 33 28  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  6
  4 39  1  0
  4 40  1  0
  5 41  1  1
  6 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  6
 13 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 26 64  1  0
 27 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-[(2S)-N,4-Dimethyl-2-(methylamino)pentanamido]-N-[2-(1H-indol-3-yl)ethyl]-3-phenylpropanimidate	Generator

Chemical Formula

C₂₇H₃₆N₄O₂

Average Mass

448.6110 Da

Monoisotopic Mass

448.28383 Da

IUPAC Name

(2S)-N-[(1S)-1-{[2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]-N,4-dimethyl-2-(methylamino)pentanamide

Traditional Name

xenortide A

CAS Registry Number

Not Available

SMILES

CN[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)NCCC1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C27H36N4O2/c1-19(2)16-24(28-3)27(33)31(4)25(17-20-10-6-5-7-11-20)26(32)29-15-14-21-18-30-23-13-9-8-12-22(21)23/h5-13,18-19,24-25,28,30H,14-17H2,1-4H3,(H,29,32)/t24-,25-/m0/s1

InChI Key

SOIIKURIVIWMKK-DQEYMECFSA-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
Xenorhabdus	NPAtlas	18491867

Species Where Detected

Species Name	Source	Reference
Xenorhabdus nematophilus	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Phenylalanine or derivatives
Leucine or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
3-alkylindole
Indole
Indole or derivatives
Fatty amide
N-acyl-amine
Substituted pyrrole
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Pyrrole
Tertiary carboxylic acid amide
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Secondary aliphatic amine
Secondary amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Organooxygen compound
Organonitrogen 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	3.67	ALOGPS
logP	3.98	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	15.66	ChemAxon
pKa (Strongest Basic)	8.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.23 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	132.93 m³·mol⁻¹	ChemAxon
Polarizability	51.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA018977

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00040681

Chemspider ID

24701785

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24900169

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Xenortide B (NP0007756)

MOL for NP0007756 (Xenortide B)

3D MOL for NP0007756 (Xenortide B)

3D SDF for NP0007756 (Xenortide B)

3D-SDF for NP0007756 (Xenortide B)

PDB for NP0007756 (Xenortide B)

3D PDB for NP0007756 (Xenortide B)

SMILES for NP0007756 (Xenortide B)

INCHI for NP0007756 (Xenortide B)

Structure for NP0007756 (Xenortide B)

3D Structure for NP0007756 (Xenortide B)