NP-MRD: Showing NP-Card for Neoatroviridin E (NP0332206)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2023-12-07 12:01:45 UTC

Updated at

2024-09-03 04:18:24 UTC

NP-MRD ID

NP0332206

Natural Product DOI

https://doi.org/10.57994/1380

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neoatroviridin E

Description

Neoatroviridin E was first documented in 2023 (PMID: 38035942). Based on a literature review very few articles have been published on Neoatroviridin E.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 12072312012D          

120120  0  0  1  0            999 V2000
   -8.3284  -22.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5357  -23.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3376  -23.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9413  -22.5040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1486  -22.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3774  -23.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9198  -21.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3560  -22.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7615  -22.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689  -22.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744  -22.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818  -22.2752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873  -21.7031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1855  -20.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947  -21.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002  -21.3599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925  -21.5887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3906  -22.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832  -22.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777  -22.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814  -23.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869  -21.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796  -21.2455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740  -20.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461  -21.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020  -20.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685  -20.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611  -20.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556  -19.7582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9575  -18.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519  -18.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538  -17.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611  -17.3557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483  -17.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483  -19.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5427  -19.4150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354  -19.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066  -20.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642  -18.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1280  -19.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7225  -19.3006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5151  -19.5294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7133  -20.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5059  -20.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1004  -19.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7041  -21.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1096  -18.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9022  -19.1862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4967  -18.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0687  -19.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9247  -18.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0912  -18.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8838  -18.2709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4783  -17.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2709  -17.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8654  -17.3557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6580  -17.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4292  -18.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8868  -16.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4507  -17.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0451  -17.2413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8378  -17.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6090  -18.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0666  -16.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6304  -17.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2249  -17.1269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1115  -16.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8537  -15.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4257  -16.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0371  -17.2716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3974  -18.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9349  -18.6969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2952  -19.4390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8327  -20.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1930  -20.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0159  -20.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7304  -21.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1181  -19.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5806  -18.8149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4035  -18.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3445  -19.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4626  -18.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2264  -18.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6890  -18.2498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5119  -18.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4528  -19.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5709  -17.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3347  -18.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7973  -17.6847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6202  -17.7437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.9805  -18.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5180  -19.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8783  -19.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4157  -20.5943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7012  -19.9701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0827  -17.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9056  -17.1196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3682  -16.4364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.1911  -16.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6536  -15.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5514  -17.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0078  -15.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4704  -15.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7224  -16.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6951  -19.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5868  -19.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4784  -20.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2203  -18.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8286  -18.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6488  -18.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4691  -18.7286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8930  -17.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9114  -18.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3262  -20.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464  -20.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704  -19.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888  -20.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965  -22.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726  -21.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578  -23.7625    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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 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
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 65 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
 70 69  1  0  0  0  0
 70 66  1  0  0  0  0
 70 71  1  1  0  0  0
 71 72  1  0  0  0  0
 73 72  1  6  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 73 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 82  1  0  0  0  0
 80 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 85 87  1  0  0  0  0
 85 88  1  0  0  0  0
 88 89  1  0  0  0  0
 90 89  1  6  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 93 95  2  0  0  0  0
 90 96  1  0  0  0  0
 96 97  1  0  0  0  0
 98 97  1  6  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
 99101  1  0  0  0  0
 98102  1  0  0  0  0
102103  1  0  0  0  0
 96104  2  0  0  0  0
 88105  2  0  0  0  0
 83106  2  0  0  0  0
 78107  2  0  0  0  0
 71108  2  0  0  0  0
 65109  2  0  0  0  0
 60110  2  0  0  0  0
 55111  2  0  0  0  0
 52112  2  0  0  0  0
 47113  2  0  0  0  0
 40114  2  0  0  0  0
 35115  2  0  0  0  0
 27116  2  0  0  0  0
 22117  2  0  0  0  0
 15118  2  0  0  0  0
 11119  2  0  0  0  0
  8120  2  0  0  0  0
M  END


  Mrv2104 12072312012D          

120120  0  0  1  0            999 V2000
   -8.3284  -22.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5357  -23.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3376  -23.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9413  -22.5040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1486  -22.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3774  -23.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9198  -21.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3560  -22.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7615  -22.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689  -22.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744  -22.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818  -22.2752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873  -21.7031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1855  -20.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947  -21.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002  -21.3599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925  -21.5887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3906  -22.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832  -22.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777  -22.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814  -23.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869  -21.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796  -21.2455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740  -20.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461  -21.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020  -20.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685  -20.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611  -20.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556  -19.7582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9575  -18.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519  -18.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538  -17.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611  -17.3557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483  -17.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483  -19.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5427  -19.4150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354  -19.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066  -20.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642  -18.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1280  -19.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7225  -19.3006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5151  -19.5294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7133  -20.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5059  -20.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1004  -19.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7041  -21.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1096  -18.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9022  -19.1862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4967  -18.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0687  -19.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9247  -18.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0912  -18.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8838  -18.2709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4783  -17.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2709  -17.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8654  -17.3557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6580  -17.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4292  -18.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8868  -16.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4507  -17.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0451  -17.2413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8378  -17.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6090  -18.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0666  -16.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6304  -17.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2249  -17.1269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1115  -16.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8537  -15.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4257  -16.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0371  -17.2716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3974  -18.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9349  -18.6969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2952  -19.4390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8327  -20.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1930  -20.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0159  -20.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7304  -21.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1181  -19.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5806  -18.8149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4035  -18.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3445  -19.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4626  -18.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2264  -18.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6890  -18.2498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5119  -18.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4528  -19.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5709  -17.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3347  -18.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7973  -17.6847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6202  -17.7437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.9805  -18.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5180  -19.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8783  -19.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4157  -20.5943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7012  -19.9701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0827  -17.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9056  -17.1196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3682  -16.4364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.1911  -16.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6536  -15.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5514  -17.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0078  -15.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4704  -15.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7224  -16.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6951  -19.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5868  -19.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4784  -20.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2203  -18.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8286  -18.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6488  -18.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4691  -18.7286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8930  -17.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9114  -18.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3262  -20.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464  -20.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704  -19.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888  -20.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965  -22.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726  -21.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578  -23.7625    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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 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
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 65 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
 70 69  1  0  0  0  0
 70 66  1  0  0  0  0
 70 71  1  1  0  0  0
 71 72  1  0  0  0  0
 73 72  1  6  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 73 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 82  1  0  0  0  0
 80 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 85 87  1  0  0  0  0
 85 88  1  0  0  0  0
 88 89  1  0  0  0  0
 90 89  1  6  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 93 95  2  0  0  0  0
 90 96  1  0  0  0  0
 96 97  1  0  0  0  0
 98 97  1  6  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
 99101  1  0  0  0  0
 98102  1  0  0  0  0
102103  1  0  0  0  0
 96104  2  0  0  0  0
 88105  2  0  0  0  0
 83106  2  0  0  0  0
 78107  2  0  0  0  0
 71108  2  0  0  0  0
 65109  2  0  0  0  0
 60110  2  0  0  0  0
 55111  2  0  0  0  0
 52112  2  0  0  0  0
 47113  2  0  0  0  0
 40114  2  0  0  0  0
 35115  2  0  0  0  0
 27116  2  0  0  0  0
 22117  2  0  0  0  0
 15118  2  0  0  0  0
 11119  2  0  0  0  0
  8120  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332206

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C79H138N20O21/c1-40(2)34-48(85-57(106)44(9)84-55(104)37-82-64(113)72(11,12)91-45(10)101)60(109)95-74(15,16)66(115)89-47(30-32-54(81)103)59(108)93-75(17,18)67(116)90-50(36-42(5)6)62(111)94-73(13,14)65(114)83-38-56(105)92-77(21,22)69(118)98-79(25,26)71(120)99-33-27-28-52(99)63(112)86-49(35-41(3)4)61(110)96-78(23,24)70(119)97-76(19,20)68(117)88-46(29-31-53(80)102)58(107)87-51(39-100)43(7)8/h40-44,46-52,100H,27-39H2,1-26H3,(H2,80,102)(H2,81,103)(H,82,113)(H,83,114)(H,84,104)(H,85,106)(H,86,112)(H,87,107)(H,88,117)(H,89,115)(H,90,116)(H,91,101)(H,92,105)(H,93,108)(H,94,111)(H,95,109)(H,96,110)(H,97,119)(H,98,118)/t44-,46-,47-,48-,49-,50-,51+,52-/m0/s1

> <INCHI_KEY>
WGGVWMDRDDUKJQ-ZTGRZOLYSA-N

> <FORMULA>
C79H138N20O21

> <MOLECULAR_WEIGHT>
1704.092

> <EXACT_MASS>
1703.034541544

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
258

> <JCHEM_AVERAGE_POLARIZABILITY>
179.2606618397151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-(1-{[(1S)-1-({1-[({[1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylethyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylethyl)-2-{2-[(2S)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}pentanediamide

> <JCHEM_LOGP>
-5.274058970333327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.792462217499821

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.413490452072924

> <JCHEM_POLAR_SURFACE_AREA>
621.4200000000003

> <JCHEM_REFRACTIVITY>
435.77880000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-(1-{[(1S)-1-({1-[({[1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylethyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylethyl)-2-{2-[(2S)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}pentanediamide

> <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     -15.546 -42.648   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -14.067 -43.075   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.697 -44.570   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -12.957 -42.007   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0     -11.477 -42.435   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.905 -43.914   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.050 -40.955   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.998 -42.862   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -8.888 -41.794   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -7.409 -42.221   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.299 -41.153   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -4.819 -41.580   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -3.710 -40.513   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.080 -39.018   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.230 -40.940   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -1.120 -39.872   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.359 -40.299   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.729 -41.794   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.209 -42.221   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.318 -41.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.579 -43.716   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.469 -39.231   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.949 -39.658   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.058 -38.590   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.126 -39.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.990 -37.481   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.168 -37.523   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       6.647 -37.950   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       7.757 -36.882   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.387 -35.387   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.497 -34.319   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.127 -32.824   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       6.647 -32.397   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0       9.237 -31.757   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.237 -37.309   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      10.346 -36.241   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      11.826 -36.668   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.399 -38.148   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.253 -35.189   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.306 -37.096   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      14.415 -36.028   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      15.895 -36.455   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.265 -37.950   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.744 -38.377   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.854 -37.309   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.114 -39.872   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.005 -35.387   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      18.484 -35.814   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      19.594 -34.746   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.662 -35.856   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.526 -33.637   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.704 -33.679   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      22.183 -34.106   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      23.293 -33.038   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      24.772 -33.465   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      25.882 -32.397   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      27.362 -32.824   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      26.935 -34.304   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      27.789 -31.345   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      28.841 -33.252   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      29.951 -32.184   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      31.431 -32.611   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      31.003 -34.090   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      31.858 -31.131   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      32.910 -33.038   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0      34.020 -31.970   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0      33.808 -30.445   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      35.194 -29.772   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      36.261 -30.882   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      35.536 -32.240   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      36.209 -33.626   0.000  0.00  0.00           C+0
HETATM   72  N   UNK     0      35.345 -34.901   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0      36.018 -36.286   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      35.154 -37.561   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      35.827 -38.947   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      37.363 -39.057   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      34.963 -40.222   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      37.554 -36.396   0.000  0.00  0.00           C+0
HETATM   79  N   UNK     0      38.417 -35.121   0.000  0.00  0.00           N+0
HETATM   80  C   UNK     0      39.953 -35.231   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      39.843 -36.767   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      40.063 -33.695   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      41.489 -35.341   0.000  0.00  0.00           C+0
HETATM   84  N   UNK     0      42.353 -34.066   0.000  0.00  0.00           N+0
HETATM   85  C   UNK     0      43.889 -34.176   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      43.779 -35.712   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      43.999 -32.640   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      45.425 -34.287   0.000  0.00  0.00           C+0
HETATM   89  N   UNK     0      46.288 -33.011   0.000  0.00  0.00           N+0
HETATM   90  C   UNK     0      47.824 -33.122   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      48.497 -34.507   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      47.634 -35.782   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      48.306 -37.167   0.000  0.00  0.00           C+0
HETATM   94  N   UNK     0      47.443 -38.443   0.000  0.00  0.00           N+0
HETATM   95  O   UNK     0      49.842 -37.278   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      48.688 -31.846   0.000  0.00  0.00           C+0
HETATM   97  N   UNK     0      50.224 -31.957   0.000  0.00  0.00           N+0
HETATM   98  C   UNK     0      51.087 -30.681   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      52.623 -30.792   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      53.487 -29.516   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      53.296 -32.177   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      50.415 -29.296   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0      51.278 -28.021   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      48.015 -30.461   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      46.097 -35.672   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      42.162 -36.727   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      38.226 -37.782   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      37.745 -33.736   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      33.280 -34.533   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      29.211 -34.746   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      25.142 -34.960   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      20.334 -32.184   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      16.635 -33.892   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      13.676 -38.590   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0       9.607 -38.804   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0       4.798 -36.028   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0       1.099 -37.736   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      -1.860 -42.435   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      -6.669 -39.658   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      -9.628 -44.357   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  120                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12  119                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16  118                                                  
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  117                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28  116                                                  
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  115                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41  114                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   48  113                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49   53  112                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56  111                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57   61  110                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64   65                                             
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   62   66  109                                                  
CONECT   66   65   67   70                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   66   71                                                  
CONECT   71   70   72  108                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74   78                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   73   79  107                                                  
CONECT   79   78   80                                                       
CONECT   80   79   81   82   83                                             
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83   80   84  106                                                  
CONECT   84   83   85                                                       
CONECT   85   84   86   87   88                                             
CONECT   86   85                                                            
CONECT   87   85                                                            
CONECT   88   85   89  105                                                  
CONECT   89   88   90                                                       
CONECT   90   89   91   96                                                  
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94   95                                                  
CONECT   94   93                                                            
CONECT   95   93                                                            
CONECT   96   90   97  104                                                  
CONECT   97   96   98                                                       
CONECT   98   97   99  102                                                  
CONECT   99   98  100  101                                                  
CONECT  100   99                                                            
CONECT  101   99                                                            
CONECT  102   98  103                                                       
CONECT  103  102                                                            
CONECT  104   96                                                            
CONECT  105   88                                                            
CONECT  106   83                                                            
CONECT  107   78                                                            
CONECT  108   71                                                            
CONECT  109   65                                                            
CONECT  110   60                                                            
CONECT  111   55                                                            
CONECT  112   52                                                            
CONECT  113   47                                                            
CONECT  114   40                                                            
CONECT  115   35                                                            
CONECT  116   27                                                            
CONECT  117   22                                                            
CONECT  118   15                                                            
CONECT  119   11                                                            
CONECT  120    8                                                            
MASTER        0    0    0    0    0    0    0    0  120    0  240    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₉H₁₃₈N₂₀O₂₁

Average Mass

1704.0920 Da

Monoisotopic Mass

1703.03454 Da

IUPAC Name

(2S)-N-(1-{[(1S)-1-({1-[({[1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylethyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylethyl)-2-{2-[(2S)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}pentanediamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)C(C)(C)NC(C)=O)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)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(N)=O)C(=O)N[C@H](CO)C(C)C

InChI Identifier

InChI=1S/C79H138N20O21/c1-40(2)34-48(85-57(106)44(9)84-55(104)37-82-64(113)72(11,12)91-45(10)101)60(109)95-74(15,16)66(115)89-47(30-32-54(81)103)59(108)93-75(17,18)67(116)90-50(36-42(5)6)62(111)94-73(13,14)65(114)83-38-56(105)92-77(21,22)69(118)98-79(25,26)71(120)99-33-27-28-52(99)63(112)86-49(35-41(3)4)61(110)96-78(23,24)70(119)97-76(19,20)68(117)88-46(29-31-53(80)102)58(107)87-51(39-100)43(7)8/h40-44,46-52,100H,27-39H2,1-26H3,(H2,80,102)(H2,81,103)(H,82,113)(H,83,114)(H,84,104)(H,85,106)(H,86,112)(H,87,107)(H,88,117)(H,89,115)(H,90,116)(H,91,101)(H,92,105)(H,93,108)(H,94,111)(H,95,109)(H,96,110)(H,97,119)(H,98,118)/t44-,46-,47-,48-,49-,50-,51+,52-/m0/s1

InChI Key

WGGVWMDRDDUKJQ-ZTGRZOLYSA-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

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-5.3	ChemAxon
pKa (Strongest Acidic)	11.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	621.42 Å²	ChemAxon
Rotatable Bond Count	48	ChemAxon
Refractivity	435.78 m³·mol⁻¹	ChemAxon
Polarizability	179.26 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 E (NP0332206)

MOL for NP0332206 (Neoatroviridin E)

3D MOL for NP0332206 (Neoatroviridin E)

3D SDF for NP0332206 (Neoatroviridin E)

3D-SDF for NP0332206 (Neoatroviridin E)

PDB for NP0332206 (Neoatroviridin E)

3D PDB for NP0332206 (Neoatroviridin E)

SMILES for NP0332206 (Neoatroviridin E)

INCHI for NP0332206 (Neoatroviridin E)

Structure for NP0332206 (Neoatroviridin E)

3D Structure for NP0332206 (Neoatroviridin E)