NP-MRD: Showing NP-Card for Unguisin A (NP0001642)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2020-09-23 01:59:51 UTC

Updated at

2024-05-13 01:13:32 UTC

NP-MRD ID

NP0001642

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Unguisin A

Provided By

NPAtlas

Description

(3R,6R,9R,12S,15R,18R)-12-benzyl-3-[(1H-indol-3-yl)methyl]-6,18-dimethyl-9,15-bis(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Unguisin A is found in Emericella unguis and Emericella. It was first documented in 1999 (PMID: 10346973). Based on a literature review very few articles have been published on (3R,6R,9R,12S,15R,18R)-12-benzyl-3-[(1H-indol-3-yl)methyl]-6,18-dimethyl-9,15-bis(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117043D          

109112  0  0  0  0            999 V2000
   -1.5840   -5.8625   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -4.8314    0.6066 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2684   -5.3301    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607   -3.5560   -0.2205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9966   -3.0958   -0.7840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772   -1.8556   -0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -1.4376   -2.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009   -0.8882    0.0515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8243   -1.4814    1.2245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0186   -2.2708    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440   -3.6251    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0805   -4.3643    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3007   -3.7582    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3930   -2.3986    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2694   -1.6857    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -0.0242   -0.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959    1.3295   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4661    1.7851   -0.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033    2.3487   -0.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3010    3.0617   -1.6609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0919    1.9709   -2.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    3.6177   -1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831    3.2626    0.8007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003    4.0916    1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    4.0622    2.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    4.9948    0.5794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3537    6.1162   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    5.6890    1.4712 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    6.0228    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    7.1128    1.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028    5.1603    0.3046 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7264    3.8040    0.9522 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5971    2.6683   -0.0705 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3736    1.4704    0.7103 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    0.6691    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.2512    2.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    0.3093    0.4455 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5772   -0.4467    1.2832 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8142   -0.8498    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1621   -2.0945    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3938   -2.0075   -0.4590 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559   -0.7460   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0228   -0.1476   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2077    1.1884   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491    1.9416    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    1.3170    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8767   -0.0251    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -0.2756   -0.8163 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -1.5850   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821   -1.9862   -2.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780   -2.6501   -0.7806 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0045   -3.9428   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -2.4443    0.4194 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -2.5992    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -1.8640    1.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -5.8800   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -5.5506   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -6.8729   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325   -4.5264    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -6.0312    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286   -5.9317    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -4.5025    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -3.9736   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766   -3.9251   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511   -0.1478    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -2.0222    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246   -0.6027    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098   -4.1553    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0178   -5.4288    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1793   -4.3542   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3664   -1.9329    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3723   -0.6126    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555   -0.5180   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545    1.8146   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411    3.8235   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    1.4624   -2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660    1.3019   -2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    2.4941   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1183    4.0389   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744    2.8781   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321    4.4589   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630    3.2972    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    4.4330   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    5.7348   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    6.8488    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727    6.5513   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    5.9425    2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    5.0737   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    5.5980    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    3.7335    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    3.7174    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550    2.8524   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064    2.6135   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    1.1760    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076    1.3272    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    0.2409    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001   -1.3124    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -3.0052    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9350   -2.7905   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7813   -0.7382   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1209    1.6901   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3598    2.9970    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3238    1.8964    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770    0.4780   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -2.7754   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -4.8328   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065   -3.9655   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401   -4.0295    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -2.1716    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 37 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54  4  1  0  0  0  0
 15 10  1  0  0  0  0
 47 39  1  0  0  0  0
 47 42  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  2 59  1  1  0  0  0
  3 60  1  0  0  0  0
  3 61  1  0  0  0  0
  3 62  1  0  0  0  0
  4 63  1  6  0  0  0
  5 64  1  0  0  0  0
  8 65  1  1  0  0  0
  9 66  1  0  0  0  0
  9 67  1  0  0  0  0
 11 68  1  0  0  0  0
 12 69  1  0  0  0  0
 13 70  1  0  0  0  0
 14 71  1  0  0  0  0
 15 72  1  0  0  0  0
 16 73  1  0  0  0  0
 19 74  1  1  0  0  0
 20 75  1  1  0  0  0
 21 76  1  0  0  0  0
 21 77  1  0  0  0  0
 21 78  1  0  0  0  0
 22 79  1  0  0  0  0
 22 80  1  0  0  0  0
 22 81  1  0  0  0  0
 23 82  1  0  0  0  0
 26 83  1  6  0  0  0
 27 84  1  0  0  0  0
 27 85  1  0  0  0  0
 27 86  1  0  0  0  0
 28 87  1  0  0  0  0
 31 88  1  0  0  0  0
 31 89  1  0  0  0  0
 32 90  1  0  0  0  0
 32 91  1  0  0  0  0
 33 92  1  0  0  0  0
 33 93  1  0  0  0  0
 34 94  1  0  0  0  0
 37 95  1  6  0  0  0
 38 96  1  0  0  0  0
 38 97  1  0  0  0  0
 40 98  1  0  0  0  0
 41 99  1  0  0  0  0
 43100  1  0  0  0  0
 44101  1  0  0  0  0
 45102  1  0  0  0  0
 46103  1  0  0  0  0
 48104  1  0  0  0  0
 51105  1  6  0  0  0
 52106  1  0  0  0  0
 52107  1  0  0  0  0
 52108  1  0  0  0  0
 53109  1  0  0  0  0
M  END

     RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
   -1.5840   -5.8625   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -4.8314    0.6066 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2684   -5.3301    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607   -3.5560   -0.2205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9966   -3.0958   -0.7840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772   -1.8556   -0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -1.4376   -2.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009   -0.8882    0.0515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8243   -1.4814    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186   -2.2708    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440   -3.6251    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0805   -4.3643    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3007   -3.7582    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3930   -2.3986    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2694   -1.6857    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -0.0242   -0.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959    1.3295   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4661    1.7851   -0.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033    2.3487   -0.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3010    3.0617   -1.6609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0919    1.9709   -2.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    3.6177   -1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831    3.2626    0.8007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003    4.0916    1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    4.0622    2.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    4.9948    0.5794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3537    6.1162   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    5.6890    1.4712 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    6.0228    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    7.1128    1.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028    5.1603    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    3.8040    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971    2.6683   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    1.4704    0.7103 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    0.6691    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.2512    2.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    0.3093    0.4455 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5772   -0.4467    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142   -0.8498    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1621   -2.0945    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3938   -2.0075   -0.4590 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559   -0.7460   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0228   -0.1476   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2077    1.1884   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491    1.9416    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    1.3170    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8767   -0.0251    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -0.2756   -0.8163 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -1.5850   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821   -1.9862   -2.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780   -2.6501   -0.7806 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0045   -3.9428   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -2.4443    0.4194 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -2.5992    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -1.8640    1.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -5.8800   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -5.5506   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -6.8729   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325   -4.5264    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -6.0312    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286   -5.9317    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -4.5025    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -3.9736   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766   -3.9251   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511   -0.1478    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -2.0222    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246   -0.6027    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098   -4.1553    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0178   -5.4288    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1793   -4.3542   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3664   -1.9329    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3723   -0.6126    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555   -0.5180   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545    1.8146   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411    3.8235   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    1.4624   -2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660    1.3019   -2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    2.4941   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1183    4.0389   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744    2.8781   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321    4.4589   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630    3.2972    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    4.4330   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    5.7348   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    6.8488    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727    6.5513   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    5.9425    2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    5.0737   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    5.5980    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    3.7335    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    3.7174    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550    2.8524   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064    2.6135   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    1.1760    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076    1.3272    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    0.2409    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001   -1.3124    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -3.0052    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9350   -2.7905   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7813   -0.7382   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1209    1.6901   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3598    2.9970    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3238    1.8964    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770    0.4780   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -2.7754   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -4.8328   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065   -3.9655   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401   -4.0295    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -2.1716    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 37 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  2  0
 54  4  1  0
 15 10  1  0
 47 39  1  0
 47 42  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  1
  3 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  6
  5 64  1  0
  8 65  1  1
  9 66  1  0
  9 67  1  0
 11 68  1  0
 12 69  1  0
 13 70  1  0
 14 71  1  0
 15 72  1  0
 16 73  1  0
 19 74  1  1
 20 75  1  1
 21 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 22 81  1  0
 23 82  1  0
 26 83  1  6
 27 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  0
 33 93  1  0
 34 94  1  0
 37 95  1  6
 38 96  1  0
 38 97  1  0
 40 98  1  0
 41 99  1  0
 43100  1  0
 44101  1  0
 45102  1  0
 46103  1  0
 48104  1  0
 51105  1  6
 52106  1  0
 52107  1  0
 52108  1  0
 53109  1  0
M  END


  Mrv1652307012117043D          

109112  0  0  0  0            999 V2000
   -1.5840   -5.8625   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -4.8314    0.6066 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2684   -5.3301    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607   -3.5560   -0.2205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9966   -3.0958   -0.7840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772   -1.8556   -0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -1.4376   -2.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009   -0.8882    0.0515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8243   -1.4814    1.2245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0186   -2.2708    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440   -3.6251    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0805   -4.3643    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3007   -3.7582    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3930   -2.3986    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2694   -1.6857    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -0.0242   -0.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959    1.3295   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4661    1.7851   -0.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033    2.3487   -0.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3010    3.0617   -1.6609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0919    1.9709   -2.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    3.6177   -1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831    3.2626    0.8007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003    4.0916    1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    4.0622    2.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    4.9948    0.5794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3537    6.1162   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    5.6890    1.4712 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    6.0228    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    7.1128    1.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028    5.1603    0.3046 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7264    3.8040    0.9522 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5971    2.6683   -0.0705 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3736    1.4704    0.7103 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    0.6691    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.2512    2.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    0.3093    0.4455 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5772   -0.4467    1.2832 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8142   -0.8498    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1621   -2.0945    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3938   -2.0075   -0.4590 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559   -0.7460   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0228   -0.1476   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2077    1.1884   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491    1.9416    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    1.3170    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8767   -0.0251    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -0.2756   -0.8163 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -1.5850   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821   -1.9862   -2.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780   -2.6501   -0.7806 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0045   -3.9428   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -2.4443    0.4194 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -2.5992    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -1.8640    1.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -5.8800   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -5.5506   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -6.8729   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325   -4.5264    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -6.0312    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286   -5.9317    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -4.5025    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -3.9736   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766   -3.9251   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511   -0.1478    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -2.0222    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246   -0.6027    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098   -4.1553    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0178   -5.4288    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1793   -4.3542   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3664   -1.9329    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3723   -0.6126    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555   -0.5180   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545    1.8146   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411    3.8235   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    1.4624   -2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660    1.3019   -2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    2.4941   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1183    4.0389   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744    2.8781   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321    4.4589   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630    3.2972    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    4.4330   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    5.7348   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    6.8488    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727    6.5513   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    5.9425    2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    5.0737   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    5.5980    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    3.7335    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    3.7174    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550    2.8524   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064    2.6135   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    1.1760    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076    1.3272    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    0.2409    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001   -1.3124    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -3.0052    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9350   -2.7905   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7813   -0.7382   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1209    1.6901   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3598    2.9970    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3238    1.8964    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770    0.4780   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -2.7754   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -4.8328   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065   -3.9655   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401   -4.0295    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -2.1716    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 37 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54  4  1  0  0  0  0
 15 10  1  0  0  0  0
 47 39  1  0  0  0  0
 47 42  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  2 59  1  1  0  0  0
  3 60  1  0  0  0  0
  3 61  1  0  0  0  0
  3 62  1  0  0  0  0
  4 63  1  6  0  0  0
  5 64  1  0  0  0  0
  8 65  1  1  0  0  0
  9 66  1  0  0  0  0
  9 67  1  0  0  0  0
 11 68  1  0  0  0  0
 12 69  1  0  0  0  0
 13 70  1  0  0  0  0
 14 71  1  0  0  0  0
 15 72  1  0  0  0  0
 16 73  1  0  0  0  0
 19 74  1  1  0  0  0
 20 75  1  1  0  0  0
 21 76  1  0  0  0  0
 21 77  1  0  0  0  0
 21 78  1  0  0  0  0
 22 79  1  0  0  0  0
 22 80  1  0  0  0  0
 22 81  1  0  0  0  0
 23 82  1  0  0  0  0
 26 83  1  6  0  0  0
 27 84  1  0  0  0  0
 27 85  1  0  0  0  0
 27 86  1  0  0  0  0
 28 87  1  0  0  0  0
 31 88  1  0  0  0  0
 31 89  1  0  0  0  0
 32 90  1  0  0  0  0
 32 91  1  0  0  0  0
 33 92  1  0  0  0  0
 33 93  1  0  0  0  0
 34 94  1  0  0  0  0
 37 95  1  6  0  0  0
 38 96  1  0  0  0  0
 38 97  1  0  0  0  0
 40 98  1  0  0  0  0
 41 99  1  0  0  0  0
 43100  1  0  0  0  0
 44101  1  0  0  0  0
 45102  1  0  0  0  0
 46103  1  0  0  0  0
 48104  1  0  0  0  0
 51105  1  6  0  0  0
 52106  1  0  0  0  0
 52107  1  0  0  0  0
 52108  1  0  0  0  0
 53109  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001642

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C([H])=C(C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])N([H])C1=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H54N8O7/c1-22(2)33-39(54)44-25(6)35(50)45-31(20-27-21-42-29-16-11-10-15-28(27)29)37(52)41-18-12-17-32(49)43-24(5)36(51)47-34(23(3)4)40(55)46-30(38(53)48-33)19-26-13-8-7-9-14-26/h7-11,13-16,21-25,30-31,33-34,42H,12,17-20H2,1-6H3,(H,41,52)(H,43,49)(H,44,54)(H,45,50)(H,46,55)(H,47,51)(H,48,53)/t24-,25-,30+,31-,33-,34-/m1/s1

> <INCHI_KEY>
JLLVQPKAQVOYFS-KVOZXUITSA-N

> <FORMULA>
C40H54N8O7

> <MOLECULAR_WEIGHT>
758.921

> <EXACT_MASS>
758.411546111

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
81.67676866358829

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6R,9R,12S,15R,18R)-12-benzyl-3-[(1H-indol-3-yl)methyl]-6,18-dimethyl-9,15-bis(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclotricosane-2,5,8,11,14,17,20-heptone

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.3876818886666649

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.123394399552806

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.702289818422228

> <JCHEM_POLAR_SURFACE_AREA>
219.48999999999998

> <JCHEM_REFRACTIVITY>
204.35800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6R,9R,12S,15R,18R)-12-benzyl-3-(1H-indol-3-ylmethyl)-9,15-diisopropyl-6,18-dimethyl-1,4,7,10,13,16,19-heptaazacyclotricosane-2,5,8,11,14,17,20-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
   -1.5840   -5.8625   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -4.8314    0.6066 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2684   -5.3301    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607   -3.5560   -0.2205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9966   -3.0958   -0.7840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772   -1.8556   -0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -1.4376   -2.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009   -0.8882    0.0515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8243   -1.4814    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186   -2.2708    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440   -3.6251    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0805   -4.3643    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3007   -3.7582    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3930   -2.3986    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2694   -1.6857    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -0.0242   -0.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959    1.3295   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4661    1.7851   -0.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033    2.3487   -0.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3010    3.0617   -1.6609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0919    1.9709   -2.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    3.6177   -1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831    3.2626    0.8007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003    4.0916    1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    4.0622    2.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    4.9948    0.5794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3537    6.1162   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    5.6890    1.4712 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    6.0228    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    7.1128    1.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028    5.1603    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    3.8040    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971    2.6683   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    1.4704    0.7103 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    0.6691    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.2512    2.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    0.3093    0.4455 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5772   -0.4467    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142   -0.8498    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1621   -2.0945    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3938   -2.0075   -0.4590 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559   -0.7460   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0228   -0.1476   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2077    1.1884   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491    1.9416    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    1.3170    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8767   -0.0251    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -0.2756   -0.8163 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -1.5850   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821   -1.9862   -2.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780   -2.6501   -0.7806 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0045   -3.9428   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -2.4443    0.4194 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -2.5992    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -1.8640    1.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -5.8800   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -5.5506   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -6.8729   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325   -4.5264    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -6.0312    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286   -5.9317    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -4.5025    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -3.9736   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766   -3.9251   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511   -0.1478    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -2.0222    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246   -0.6027    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098   -4.1553    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0178   -5.4288    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1793   -4.3542   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3664   -1.9329    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3723   -0.6126    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555   -0.5180   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545    1.8146   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411    3.8235   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    1.4624   -2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660    1.3019   -2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    2.4941   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1183    4.0389   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744    2.8781   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321    4.4589   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630    3.2972    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    4.4330   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    5.7348   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    6.8488    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727    6.5513   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    5.9425    2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    5.0737   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    5.5980    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    3.7335    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    3.7174    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550    2.8524   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064    2.6135   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    1.1760    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076    1.3272    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    0.2409    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001   -1.3124    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -3.0052    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9350   -2.7905   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7813   -0.7382   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1209    1.6901   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3598    2.9970    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3238    1.8964    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770    0.4780   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -2.7754   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -4.8328   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065   -3.9655   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401   -4.0295    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -2.1716    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 37 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  2  0
 54  4  1  0
 15 10  1  0
 47 39  1  0
 47 42  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  1
  3 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  6
  5 64  1  0
  8 65  1  1
  9 66  1  0
  9 67  1  0
 11 68  1  0
 12 69  1  0
 13 70  1  0
 14 71  1  0
 15 72  1  0
 16 73  1  0
 19 74  1  1
 20 75  1  1
 21 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 22 81  1  0
 23 82  1  0
 26 83  1  6
 27 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  0
 33 93  1  0
 34 94  1  0
 37 95  1  6
 38 96  1  0
 38 97  1  0
 40 98  1  0
 41 99  1  0
 43100  1  0
 44101  1  0
 45102  1  0
 46103  1  0
 48104  1  0
 51105  1  6
 52106  1  0
 52107  1  0
 52108  1  0
 53109  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.584  -5.862  -0.340  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.018  -4.831   0.607  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.268  -5.330   1.220  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.761  -3.556  -0.221  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.997  -3.096  -0.784  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.577  -1.856  -0.932  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.699  -1.438  -2.160  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.101  -0.888   0.052  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.824  -1.481   1.224  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.019  -2.271   0.854  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.944  -3.625   0.648  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.080  -4.364   0.289  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.301  -3.758   0.133  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.393  -2.399   0.337  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.269  -1.686   0.689  0.00  0.00           C+0
HETATM   16  N   UNK     0      -4.131  -0.024  -0.581  0.00  0.00           N+0
HETATM   17  C   UNK     0      -4.296   1.329  -0.336  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.466   1.785  -0.112  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.203   2.349  -0.308  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.301   3.062  -1.661  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.092   1.971  -2.708  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.685   3.618  -1.879  0.00  0.00           C+0
HETATM   23  N   UNK     0      -3.383   3.263   0.801  0.00  0.00           N+0
HETATM   24  C   UNK     0      -2.400   4.092   1.367  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.259   4.062   2.641  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.522   4.995   0.579  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.354   6.116  -0.060  0.00  0.00           C+0
HETATM   28  N   UNK     0      -0.600   5.689   1.471  0.00  0.00           N+0
HETATM   29  C   UNK     0       0.722   6.023   1.131  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.188   7.113   1.548  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.603   5.160   0.305  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.726   3.804   0.952  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.597   2.668  -0.071  0.00  0.00           C+0
HETATM   34  N   UNK     0       1.374   1.470   0.710  0.00  0.00           N+0
HETATM   35  C   UNK     0       2.408   0.669   1.267  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.322   0.251   2.466  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.610   0.309   0.446  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.577  -0.447   1.283  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.814  -0.850   0.582  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.162  -2.095   0.117  0.00  0.00           C+0
HETATM   41  N   UNK     0       7.394  -2.007  -0.459  0.00  0.00           N+0
HETATM   42  C   UNK     0       7.856  -0.746  -0.382  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.023  -0.148  -0.801  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.208   1.188  -0.569  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.249   1.942   0.075  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.077   1.317   0.490  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.877  -0.025   0.264  0.00  0.00           C+0
HETATM   48  N   UNK     0       3.250  -0.276  -0.816  0.00  0.00           N+0
HETATM   49  C   UNK     0       3.093  -1.585  -1.221  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.882  -1.986  -2.167  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.178  -2.650  -0.781  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.005  -3.943  -0.662  0.00  0.00           C+0
HETATM   53  N   UNK     0       1.454  -2.444   0.419  0.00  0.00           N+0
HETATM   54  C   UNK     0       0.028  -2.599   0.554  0.00  0.00           C+0
HETATM   55  O   UNK     0      -0.541  -1.864   1.387  0.00  0.00           O+0
HETATM   56  H   UNK     0      -2.680  -5.880  -0.212  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.382  -5.551  -1.386  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.154  -6.873  -0.127  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.732  -4.526   1.401  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.760  -6.031   0.512  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.029  -5.932   2.122  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.935  -4.503   1.476  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.102  -3.974  -1.062  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.577  -3.925  -1.182  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.351  -0.148   0.406  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.193  -2.022   1.943  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.225  -0.603   1.810  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.010  -4.155   0.764  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.018  -5.429   0.127  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.179  -4.354  -0.148  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.366  -1.933   0.211  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.372  -0.613   0.846  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.755  -0.518  -1.252  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.255   1.815  -0.310  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.541   3.824  -1.809  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.134   1.462  -2.530  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.966   1.302  -2.632  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.124   2.494  -3.704  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.118   4.039  -0.943  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.374   2.878  -2.321  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.632   4.459  -2.618  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.363   3.297   1.220  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.940   4.433  -0.152  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.318   5.735  -0.408  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.559   6.849   0.745  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.773   6.551  -0.905  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.966   5.942   2.413  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.217   5.074  -0.745  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.599   5.598   0.217  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.707   3.733   1.470  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.953   3.717   1.729  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.755   2.852  -0.751  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.506   2.614  -0.698  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.367   1.176   0.880  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.108   1.327   0.286  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.828   0.241   2.154  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.100  -1.312   1.775  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.604  -3.005   0.171  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.935  -2.791  -0.908  0.00  0.00           H+0
HETATM  100  H   UNK     0       9.781  -0.738  -1.309  0.00  0.00           H+0
HETATM  101  H   UNK     0      10.121   1.690  -0.888  0.00  0.00           H+0
HETATM  102  H   UNK     0       8.360   2.997   0.276  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.324   1.896   0.993  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.077   0.478  -1.580  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.442  -2.775  -1.615  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.350  -4.833  -0.853  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.807  -3.966  -1.408  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.440  -4.029   0.335  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.969  -2.172   1.280  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3    4   59                                             
CONECT    3    2   60   61   62                                             
CONECT    4    2    5   54   63                                             
CONECT    5    4    6   64                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16   65                                             
CONECT    9    8   10   66   67                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12   68                                                  
CONECT   12   11   13   69                                                  
CONECT   13   12   14   70                                                  
CONECT   14   13   15   71                                                  
CONECT   15   14   10   72                                                  
CONECT   16    8   17   73                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23   74                                             
CONECT   20   19   21   22   75                                             
CONECT   21   20   76   77   78                                             
CONECT   22   20   79   80   81                                             
CONECT   23   19   24   82                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   83                                             
CONECT   27   26   84   85   86                                             
CONECT   28   26   29   87                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   88   89                                             
CONECT   32   31   33   90   91                                             
CONECT   33   32   34   92   93                                             
CONECT   34   33   35   94                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   48   95                                             
CONECT   38   37   39   96   97                                             
CONECT   39   38   40   47                                                  
CONECT   40   39   41   98                                                  
CONECT   41   40   42   99                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44  100                                                  
CONECT   44   43   45  101                                                  
CONECT   45   44   46  102                                                  
CONECT   46   45   47  103                                                  
CONECT   47   46   39   42                                                  
CONECT   48   37   49  104                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53  105                                             
CONECT   52   51  106  107  108                                             
CONECT   53   51   54  109                                                  
CONECT   54   53   55    4                                                  
CONECT   55   54                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67    9                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   14                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   21                                                            
CONECT   78   21                                                            
CONECT   79   22                                                            
CONECT   80   22                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   26                                                            
CONECT   84   27                                                            
CONECT   85   27                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   31                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   37                                                            
CONECT   96   38                                                            
CONECT   97   38                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   43                                                            
CONECT  101   44                                                            
CONECT  102   45                                                            
CONECT  103   46                                                            
CONECT  104   48                                                            
CONECT  105   51                                                            
CONECT  106   52                                                            
CONECT  107   52                                                            
CONECT  108   52                                                            
CONECT  109   53                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  224    0
END

RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
   -1.5840   -5.8625   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -4.8314    0.6066 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2684   -5.3301    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607   -3.5560   -0.2205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9966   -3.0958   -0.7840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772   -1.8556   -0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -1.4376   -2.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009   -0.8882    0.0515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8243   -1.4814    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186   -2.2708    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440   -3.6251    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0805   -4.3643    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3007   -3.7582    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3930   -2.3986    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2694   -1.6857    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -0.0242   -0.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959    1.3295   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4661    1.7851   -0.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033    2.3487   -0.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3010    3.0617   -1.6609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0919    1.9709   -2.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    3.6177   -1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831    3.2626    0.8007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003    4.0916    1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    4.0622    2.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    4.9948    0.5794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3537    6.1162   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    5.6890    1.4712 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    6.0228    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    7.1128    1.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028    5.1603    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    3.8040    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971    2.6683   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    1.4704    0.7103 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    0.6691    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.2512    2.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    0.3093    0.4455 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5772   -0.4467    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142   -0.8498    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1621   -2.0945    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3938   -2.0075   -0.4590 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559   -0.7460   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0228   -0.1476   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2077    1.1884   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491    1.9416    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    1.3170    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8767   -0.0251    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -0.2756   -0.8163 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -1.5850   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821   -1.9862   -2.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780   -2.6501   -0.7806 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0045   -3.9428   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -2.4443    0.4194 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -2.5992    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -1.8640    1.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -5.8800   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -5.5506   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -6.8729   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325   -4.5264    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -6.0312    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286   -5.9317    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -4.5025    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -3.9736   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766   -3.9251   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511   -0.1478    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -2.0222    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246   -0.6027    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098   -4.1553    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0178   -5.4288    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1793   -4.3542   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3664   -1.9329    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3723   -0.6126    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555   -0.5180   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545    1.8146   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411    3.8235   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    1.4624   -2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660    1.3019   -2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    2.4941   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1183    4.0389   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744    2.8781   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321    4.4589   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630    3.2972    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    4.4330   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    5.7348   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    6.8488    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727    6.5513   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    5.9425    2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    5.0737   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    5.5980    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    3.7335    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    3.7174    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550    2.8524   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064    2.6135   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    1.1760    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076    1.3272    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    0.2409    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001   -1.3124    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -3.0052    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9350   -2.7905   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7813   -0.7382   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1209    1.6901   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3598    2.9970    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3238    1.8964    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770    0.4780   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -2.7754   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -4.8328   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065   -3.9655   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401   -4.0295    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -2.1716    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 37 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  2  0
 54  4  1  0
 15 10  1  0
 47 39  1  0
 47 42  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  1
  3 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  6
  5 64  1  0
  8 65  1  1
  9 66  1  0
  9 67  1  0
 11 68  1  0
 12 69  1  0
 13 70  1  0
 14 71  1  0
 15 72  1  0
 16 73  1  0
 19 74  1  1
 20 75  1  1
 21 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 22 81  1  0
 23 82  1  0
 26 83  1  6
 27 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  0
 33 93  1  0
 34 94  1  0
 37 95  1  6
 38 96  1  0
 38 97  1  0
 40 98  1  0
 41 99  1  0
 43100  1  0
 44101  1  0
 45102  1  0
 46103  1  0
 48104  1  0
 51105  1  6
 52106  1  0
 52107  1  0
 52108  1  0
 53109  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₀H₅₄N₈O₇

Average Mass

758.9210 Da

Monoisotopic Mass

758.41155 Da

IUPAC Name

(3R,6R,9R,12S,15R,18R)-12-benzyl-3-[(1H-indol-3-yl)methyl]-6,18-dimethyl-9,15-bis(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclotricosane-2,5,8,11,14,17,20-heptone

Traditional Name

(3R,6R,9R,12S,15R,18R)-12-benzyl-3-(1H-indol-3-ylmethyl)-9,15-diisopropyl-6,18-dimethyl-1,4,7,10,13,16,19-heptaazacyclotricosane-2,5,8,11,14,17,20-heptone

CAS Registry Number

Not Available

SMILES

[H]N1C([H])=C(C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])N([H])C1=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H54N8O7/c1-22(2)33-39(54)44-25(6)35(50)45-31(20-27-21-42-29-16-11-10-15-28(27)29)37(52)41-18-12-17-32(49)43-24(5)36(51)47-34(23(3)4)40(55)46-30(38(53)48-33)19-26-13-8-7-9-14-26/h7-11,13-16,21-25,30-31,33-34,42H,12,17-20H2,1-6H3,(H,41,52)(H,43,49)(H,44,54)(H,45,50)(H,46,55)(H,47,51)(H,48,53)/t24-,25-,30+,31-,33-,34-/m1/s1

InChI Key

JLLVQPKAQVOYFS-KVOZXUITSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	ymatsuda@cityu.edu.hk	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	ymatsuda@cityu.edu.hk	Not Available	Not Available	2024-05-11	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus unguis	-	KNApSAcK
Emericella	NPAtlas	10346973
violaceofuscus CBS 115571		Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Alpha-oligopeptide
Macrolactam
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Secondary carboxylic acid amide
Lactam
Carboxamide group
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.12	ALOGPS
logP	1.39	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	219.49 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	204.36 m³·mol⁻¹	ChemAxon
Polarizability	81.68 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA006737

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8828057

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10652700

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Malmstrom J: Unguisins A and B: new cyclic peptides from the marine-derived fungus emericella unguis J Nat Prod. 1999 May;62(5):787-9. doi: 10.1021/np980539z. [PubMed:10346973 ]

Wei X, Chan TK, Kong CTD, Matsuda Y: Biosynthetic Characterization, Heterologous Production, and Genomics-Guided Discovery of GABA-Containing Fungal Heptapeptides. J Nat Prod. 2023 Feb 24;86(2):416-422. doi: 10.1021/acs.jnatprod.2c01065. Epub 2023 Jan 30. [PubMed:36715406 ]

Showing NP-Card for Unguisin A (NP0001642)

MOL for NP0001642 (Unguisin A)

3D MOL for NP0001642 (Unguisin A)

3D SDF for NP0001642 (Unguisin A)

3D-SDF for NP0001642 (Unguisin A)

PDB for NP0001642 (Unguisin A)

3D PDB for NP0001642 (Unguisin A)

SMILES for NP0001642 (Unguisin A)

INCHI for NP0001642 (Unguisin A)

Structure for NP0001642 (Unguisin A)

3D Structure for NP0001642 (Unguisin A)