NP-MRD: Showing NP-Card for Neoatroviridin J (NP0332214)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2023-12-07 12:03:47 UTC

Updated at

2024-09-03 04:18:26 UTC

NP-MRD ID

NP0332214

Natural Product DOI

https://doi.org/10.57994/1390

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neoatroviridin J

Description

Neoatroviridin J belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Neoatroviridin J was first documented in 2023 (PMID: 38035942). Based on a literature review very few articles have been published on Neoatroviridin J.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 12072312032D          

122122  0  0  1  0            999 V2000
   13.5174  -26.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6889  -26.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4736  -25.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0758  -25.6263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2474  -24.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0543  -24.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4404  -24.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4189  -24.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8058  -23.4604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9773  -22.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3642  -22.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5358  -21.2944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9227  -20.7424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1380  -20.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0942  -19.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4811  -19.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6526  -18.5764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4372  -18.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6088  -17.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9957  -16.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3934  -17.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0395  -18.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2111  -17.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5980  -16.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500  -16.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0459  -17.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9849  -16.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1564  -15.3063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5433  -14.7543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7587  -15.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1456  -14.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3610  -14.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1894  -15.5191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479  -14.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148  -13.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1017  -13.3953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2733  -12.5883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0802  -12.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663  -12.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2114  -11.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4448  -11.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8317  -11.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0032  -10.4224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7878  -10.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9594   -9.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3463   -8.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7440   -9.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3901   -9.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5617   -9.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9486   -8.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5006   -7.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3965   -9.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3355   -7.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070   -7.1523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939   -6.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654   -5.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4523   -5.2413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6239   -4.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4308   -4.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169   -4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7954   -3.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823   -3.0753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3538   -2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1608   -2.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5468   -2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123   -0.9093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053   -1.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928   -0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2448    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985   -0.0888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7130    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274   -0.0888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    0.3237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8564   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708    1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2853   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    1.5612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    2.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2524    2.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    2.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    3.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    3.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    4.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380    4.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    4.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    5.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    5.6862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    6.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2840    6.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    6.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    7.7487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    8.1612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1419    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    6.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    9.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    6.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    5.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    3.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    1.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    1.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -1.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800   -3.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8500   -5.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5508   -8.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6055  -10.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2294  -11.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4995  -13.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2002  -16.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2549  -18.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8788  -19.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5796  -22.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2035  -23.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 71 70  1  0  0  0  0
 71 67  1  0  0  0  0
 71 72  1  1  0  0  0
 72 73  1  0  0  0  0
 74 73  1  6  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 74 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 81 83  1  0  0  0  0
 81 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  1  0  0  0  0
 86 89  1  0  0  0  0
 89 90  1  0  0  0  0
 91 90  1  1  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 94 97  2  0  0  0  0
 91 98  1  0  0  0  0
 98 99  1  0  0  0  0
100 99  1  6  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
101103  1  0  0  0  0
100104  1  0  0  0  0
104105  1  0  0  0  0
 98106  2  0  0  0  0
 89107  2  0  0  0  0
 84108  2  0  0  0  0
 79109  2  0  0  0  0
 72110  2  0  0  0  0
 66111  2  0  0  0  0
 61112  2  0  0  0  0
 56113  2  0  0  0  0
 53114  2  0  0  0  0
 48115  2  0  0  0  0
 41116  2  0  0  0  0
 35117  2  0  0  0  0
 27118  2  0  0  0  0
 22119  2  0  0  0  0
 15120  2  0  0  0  0
 11121  2  0  0  0  0
  8122  2  0  0  0  0
M  END


  Mrv2104 12072312032D          

122122  0  0  1  0            999 V2000
   13.5174  -26.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6889  -26.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4736  -25.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0758  -25.6263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2474  -24.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0543  -24.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4404  -24.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4189  -24.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8058  -23.4604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9773  -22.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3642  -22.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5358  -21.2944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9227  -20.7424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1380  -20.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0942  -19.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4811  -19.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6526  -18.5764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4372  -18.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6088  -17.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9957  -16.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3934  -17.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0395  -18.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2111  -17.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5980  -16.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500  -16.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0459  -17.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9849  -16.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1564  -15.3063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5433  -14.7543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7587  -15.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1456  -14.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3610  -14.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1894  -15.5191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479  -14.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148  -13.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1017  -13.3953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2733  -12.5883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0802  -12.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663  -12.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2114  -11.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4448  -11.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8317  -11.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0032  -10.4224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7878  -10.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9594   -9.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3463   -8.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7440   -9.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3901   -9.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5617   -9.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9486   -8.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5006   -7.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3965   -9.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3355   -7.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070   -7.1523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939   -6.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654   -5.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4523   -5.2413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6239   -4.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4308   -4.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169   -4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7954   -3.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823   -3.0753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3538   -2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1608   -2.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5468   -2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123   -0.9093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053   -1.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928   -0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2448    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985   -0.0888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7130    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274   -0.0888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    0.3237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8564   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708    1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2853   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    1.5612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    2.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2524    2.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    2.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    3.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    3.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    4.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380    4.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    4.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    5.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    5.6862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    6.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2840    6.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    6.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    7.7487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    8.1612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1419    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    6.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    9.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    6.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    5.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    3.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    1.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    1.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -1.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800   -3.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8500   -5.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5508   -8.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6055  -10.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2294  -11.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4995  -13.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2002  -16.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2549  -18.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8788  -19.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5796  -22.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2035  -23.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 71 70  1  0  0  0  0
 71 67  1  0  0  0  0
 71 72  1  1  0  0  0
 72 73  1  0  0  0  0
 74 73  1  6  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 74 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 81 83  1  0  0  0  0
 81 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  1  0  0  0  0
 86 89  1  0  0  0  0
 89 90  1  0  0  0  0
 91 90  1  1  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 94 97  2  0  0  0  0
 91 98  1  0  0  0  0
 98 99  1  0  0  0  0
100 99  1  6  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
101103  1  0  0  0  0
100104  1  0  0  0  0
104105  1  0  0  0  0
 98106  2  0  0  0  0
 89107  2  0  0  0  0
 84108  2  0  0  0  0
 79109  2  0  0  0  0
 72110  2  0  0  0  0
 66111  2  0  0  0  0
 61112  2  0  0  0  0
 56113  2  0  0  0  0
 53114  2  0  0  0  0
 48115  2  0  0  0  0
 41116  2  0  0  0  0
 35117  2  0  0  0  0
 27118  2  0  0  0  0
 22119  2  0  0  0  0
 15120  2  0  0  0  0
 11121  2  0  0  0  0
  8122  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332214

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)C(C)(C)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@H](CO)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C81H141N19O22/c1-28-81(26,97-61(109)49(31-33-55(82)103)90-68(116)76(16,17)95-62(110)50(36-42(2)3)86-59(107)46(10)85-56(104)39-83-66(114)74(12,13)92-47(11)102)72(120)91-52(38-44(6)7)64(112)94-75(14,15)67(115)84-40-57(105)93-78(20,21)70(118)99-80(24,25)73(121)100-35-29-30-54(100)65(113)87-51(37-43(4)5)63(111)96-79(22,23)71(119)98-77(18,19)69(117)89-48(32-34-58(106)122-27)60(108)88-53(41-101)45(8)9/h42-46,48-54,101H,28-41H2,1-27H3,(H2,82,103)(H,83,114)(H,84,115)(H,85,104)(H,86,107)(H,87,113)(H,88,108)(H,89,117)(H,90,116)(H,91,120)(H,92,102)(H,93,105)(H,94,112)(H,95,110)(H,96,111)(H,97,109)(H,98,119)(H,99,118)/t46-,48-,49-,50-,51-,52-,53+,54-,81+/m0/s1

> <INCHI_KEY>
MBINDDJGQNLRMZ-TWKDBMEGSA-N

> <FORMULA>
C81H141N19O22

> <MOLECULAR_WEIGHT>
1733.13

> <EXACT_MASS>
1732.049857256

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
263

> <JCHEM_AVERAGE_POLARIZABILITY>
183.27844897724788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (4S)-4-(2-{2-[(2S)-2-{[(2S)-1-{2-[2-(2-{2-[(2S)-2-[(2R)-2-[(2S)-4-carbamoyl-2-{2-[(2S)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}butanamido]-2-methylbutanamido]-4-methylpentanamido]-2-methylpropanamido}acetamido)-2-methylpropanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-4-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}butanoate

> <JCHEM_LOGP>
-3.798699905666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.79893664216287

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.418353784502987

> <JCHEM_POLAR_SURFACE_AREA>
604.6300000000002

> <JCHEM_REFRACTIVITY>
443.24970000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4S)-4-(2-{2-[(2S)-2-{[(2S)-1-{2-[2-(2-{2-[(2S)-2-[(2R)-2-[(2S)-4-carbamoyl-2-{2-[(2S)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}butanamido]-2-methylbutanamido]-4-methylpentanamido]-2-methylpropanamido}acetamido)-2-methylpropanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-4-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-DEC-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-DEC-23         0                                  
HETATM    1  O   UNK     0      25.232 -50.373   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      25.553 -48.866   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.017 -48.390   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      24.408 -47.836   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      24.728 -46.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.235 -46.650   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.222 -46.009   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.049 -44.823   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      23.904 -43.793   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      24.224 -42.286   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.080 -41.256   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      23.400 -39.750   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      22.256 -38.719   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.791 -39.195   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.576 -37.213   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      21.431 -36.182   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      21.752 -34.676   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.216 -34.200   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.536 -32.694   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.392 -31.663   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.001 -32.218   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.607 -33.645   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      20.927 -32.139   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      19.783 -31.109   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.813 -29.964   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.752 -32.253   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.638 -30.078   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      18.959 -28.572   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      17.814 -27.541   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.350 -28.017   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.205 -26.987   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.740 -27.463   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      13.420 -28.969   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0      12.596 -26.432   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      18.134 -26.035   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      16.990 -25.005   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      17.310 -23.498   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.816 -23.818   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.804 -23.178   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.328 -21.713   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.630 -21.992   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      16.486 -20.961   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      16.806 -19.455   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.271 -18.979   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.591 -17.473   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.446 -16.442   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.055 -16.997   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.662 -18.425   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      15.982 -16.918   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      14.837 -15.888   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.868 -14.743   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.807 -17.032   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.693 -14.857   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      14.013 -13.351   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      12.869 -12.321   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.189 -10.814   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      12.044  -9.784   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      12.365  -8.277   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.871  -8.598   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.858  -7.957   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.685  -6.771   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      11.540  -5.741   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      11.860  -4.234   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      13.367  -4.554   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.354  -3.914   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      12.181  -2.728   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0      11.036  -1.697   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0       9.530  -2.018   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       8.760  -0.684   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       9.790   0.461   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      11.197  -0.166   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      12.531   0.604   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0      13.865  -0.166   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0      15.198   0.604   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      16.532  -0.166   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      17.866   0.604   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      17.866   2.144   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      19.199  -0.166   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      15.198   2.144   0.000  0.00  0.00           C+0
HETATM   80  N   UNK     0      13.865   2.914   0.000  0.00  0.00           N+0
HETATM   81  C   UNK     0      13.865   4.454   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      15.405   4.454   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      12.325   4.454   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      13.865   5.994   0.000  0.00  0.00           C+0
HETATM   85  N   UNK     0      12.531   6.764   0.000  0.00  0.00           N+0
HETATM   86  C   UNK     0      12.531   8.304   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      14.071   8.304   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      10.991   8.304   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      12.531   9.844   0.000  0.00  0.00           C+0
HETATM   90  N   UNK     0      11.197  10.614   0.000  0.00  0.00           N+0
HETATM   91  C   UNK     0      11.197  12.154   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       9.863  12.924   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       9.863  14.464   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       8.530  15.234   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0       8.530  16.774   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0       7.196  17.544   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0       7.196  14.464   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0      12.531  12.924   0.000  0.00  0.00           C+0
HETATM   99  N   UNK     0      12.531  14.464   0.000  0.00  0.00           N+0
HETATM  100  C   UNK     0      13.865  15.234   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      15.198  14.464   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      16.532  15.234   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      15.198  12.924   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      13.865  16.774   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0      15.198  17.544   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      13.865  12.154   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      13.865  10.614   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      15.198   6.764   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      16.532   2.914   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      12.531   2.144   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      13.645  -2.252   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      14.149  -6.295   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      14.653 -10.338   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      12.228 -15.333   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      14.197 -18.900   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      19.095 -21.516   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      19.599 -25.559   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      17.174 -30.554   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      19.142 -34.121   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      24.040 -36.737   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      21.615 -41.732   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      26.513 -44.347   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9  122                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12  121                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16  120                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23  119                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28  118                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   29   36  117                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39   41                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   37   42  116                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   49  115                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50   54  114                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57  113                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60   61                                             
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   58   62  112                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   65   66                                             
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   63   67  111                                                  
CONECT   67   66   68   71                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   67   72                                                  
CONECT   72   71   73  110                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   79                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76                                                            
CONECT   79   74   80  109                                                  
CONECT   80   79   81                                                       
CONECT   81   80   82   83   84                                             
CONECT   82   81                                                            
CONECT   83   81                                                            
CONECT   84   81   85  108                                                  
CONECT   85   84   86                                                       
CONECT   86   85   87   88   89                                             
CONECT   87   86                                                            
CONECT   88   86                                                            
CONECT   89   86   90  107                                                  
CONECT   90   89   91                                                       
CONECT   91   90   92   98                                                  
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   95   97                                                  
CONECT   95   94   96                                                       
CONECT   96   95                                                            
CONECT   97   94                                                            
CONECT   98   91   99  106                                                  
CONECT   99   98  100                                                       
CONECT  100   99  101  104                                                  
CONECT  101  100  102  103                                                  
CONECT  102  101                                                            
CONECT  103  101                                                            
CONECT  104  100  105                                                       
CONECT  105  104                                                            
CONECT  106   98                                                            
CONECT  107   89                                                            
CONECT  108   84                                                            
CONECT  109   79                                                            
CONECT  110   72                                                            
CONECT  111   66                                                            
CONECT  112   61                                                            
CONECT  113   56                                                            
CONECT  114   53                                                            
CONECT  115   48                                                            
CONECT  116   41                                                            
CONECT  117   35                                                            
CONECT  118   27                                                            
CONECT  119   22                                                            
CONECT  120   15                                                            
CONECT  121   11                                                            
CONECT  122    8                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  244    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₁H₁₄₁N₁₉O₂₂

Average Mass

1733.1300 Da

Monoisotopic Mass

1732.04986 Da

IUPAC Name

methyl (4S)-4-(2-{2-[(2S)-2-{[(2S)-1-{2-[2-(2-{2-[(2S)-2-[(2R)-2-[(2S)-4-carbamoyl-2-{2-[(2S)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}butanamido]-2-methylbutanamido]-4-methylpentanamido]-2-methylpropanamido}acetamido)-2-methylpropanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-4-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}butanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)C(C)(C)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@H](CO)C(C)C

InChI Identifier

InChI=1S/C81H141N19O22/c1-28-81(26,97-61(109)49(31-33-55(82)103)90-68(116)76(16,17)95-62(110)50(36-42(2)3)86-59(107)46(10)85-56(104)39-83-66(114)74(12,13)92-47(11)102)72(120)91-52(38-44(6)7)64(112)94-75(14,15)67(115)84-40-57(105)93-78(20,21)70(118)99-80(24,25)73(121)100-35-29-30-54(100)65(113)87-51(37-43(4)5)63(111)96-79(22,23)71(119)98-77(18,19)69(117)89-48(32-34-58(106)122-27)60(108)88-53(41-101)45(8)9/h42-46,48-54,101H,28-41H2,1-27H3,(H2,82,103)(H,83,114)(H,84,115)(H,85,104)(H,86,107)(H,87,113)(H,88,108)(H,89,117)(H,90,116)(H,91,120)(H,92,102)(H,93,105)(H,94,112)(H,95,110)(H,96,111)(H,97,109)(H,98,119)(H,99,118)/t46-,48-,49-,50-,51-,52-,53+,54-,81+/m0/s1

InChI Key

MBINDDJGQNLRMZ-TWKDBMEGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	chgdtong@163.com	Jinan University	Guo-Dong Chen	2024-05-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	chgdtong@163.com	Jinan University	Guo-Dong Chen	2024-05-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	chgdtong@163.com	Jinan University	Guo-Dong Chen	2024-05-03	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
sp.		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Glutamine or derivatives
Glutamic acid or derivatives
Leucine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
N-acyl-amine
Fatty amide
Acetamide
Methyl ester
Tertiary carboxylic acid amide
Pyrrolidine
Carboxylic acid ester
Carboxamide group
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-3.8	ChemAxon
pKa (Strongest Acidic)	11.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	604.63 Å²	ChemAxon
Rotatable Bond Count	50	ChemAxon
Refractivity	443.25 m³·mol⁻¹	ChemAxon
Polarizability	183.28 Å³	ChemAxon
Number of Rings	1	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tang P, Huang D, Zheng KX, Hu D, Dai P, Li CH, Qin SY, Chen GD, Yao XS, Gao H: Thirteen new peptaibols with antimicrobial activities from Trichoderma sp. Chin J Nat Med. 2023 Nov;21(11):868-880. doi: 10.1016/S1875-5364(23)60499-6. [PubMed:38035942 ]

Showing NP-Card for Neoatroviridin J (NP0332214)

MOL for NP0332214 (Neoatroviridin J)

3D MOL for NP0332214 (Neoatroviridin J)

3D SDF for NP0332214 (Neoatroviridin J)

3D-SDF for NP0332214 (Neoatroviridin J)

PDB for NP0332214 (Neoatroviridin J)

3D PDB for NP0332214 (Neoatroviridin J)

SMILES for NP0332214 (Neoatroviridin J)

INCHI for NP0332214 (Neoatroviridin J)

Structure for NP0332214 (Neoatroviridin J)

3D Structure for NP0332214 (Neoatroviridin J)