NP-MRD: Showing NP-Card for Ornibactin C8 (NP0013994)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 23:15:44 UTC

Updated at

2021-07-15 17:16:03 UTC

NP-MRD ID

NP0013994

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ornibactin C8

Provided By

NPAtlas

Description

Ornibactin C8 is found in Pseudomonas. Based on a literature review very few articles have been published on Ornibactin C8.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106593D          

107106  0  0  0  0            999 V2000
   15.4795   -0.2783    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1641   -0.4462    1.8175 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0128   -0.7846    0.9212 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7169    0.2205   -0.1393 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4918   -0.3193   -0.9108 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1087    0.6257   -1.9913 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8075    1.8647   -1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9323    0.2476   -2.8270 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6796    0.0848   -2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6564   -0.6153   -0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4477    0.6944   -2.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3684    1.4382   -3.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699    0.5127   -1.6312 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5424   -0.7139   -2.1183 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3431   -1.0451   -1.3111 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2835    0.0357   -1.2898 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8166    0.2911   -2.6312 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.1989   -0.3486   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   -0.6288    0.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579   -0.4106   -0.8139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151   -0.8022    0.0828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2046    0.2797    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    1.3838   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    0.0200    1.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    1.0023    1.5130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0067    1.4441    2.9626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7423    1.9951    3.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071    0.4401    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606   -0.7570    1.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    1.2458    1.8146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1197    0.6753    1.8094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5364    0.6248    3.2242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8509    0.0594    3.5420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1510   -1.3590    3.3181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1392   -1.9834    2.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0523   -2.6089    1.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3277   -2.0366    1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3911   -1.5244    1.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8950    1.5576    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2779    2.5921    0.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2378    1.4313    0.5336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8436    2.4456   -0.3572 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2624    2.1135   -0.6473 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4697    0.7943   -1.3325 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7880    0.6958   -2.6602 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2178    1.6833   -3.6219 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9454   -2.0228   -0.4269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5091   -1.7486   -1.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -3.2193   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -3.8553   -1.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184   -3.6537    0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6791   -0.9492    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2709   -0.4810    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6070    0.8043    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2214   -1.2789    2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9170    0.4680    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0897   -0.8497    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1513   -1.7921    0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5261    0.3714   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3653    1.1480    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8208   -1.3036   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7311   -0.4697   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0185    0.8009   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    2.5656   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7568    0.9707   -3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1519   -0.7286   -3.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1347    2.3680   -3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447    0.2970   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063    1.4105   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565   -0.6445   -3.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764   -1.5631   -2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190   -1.2009   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765   -1.9735   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044    0.9651   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    1.1729   -2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -0.5099   -3.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232   -0.1776   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445   -1.0150    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548   -0.9020    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    1.8906    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165    2.1846    3.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758    0.5679    3.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308    2.8731    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    2.2488    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9729   -0.2988    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5079    1.6585    3.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7185    0.0278    3.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7063    0.6676    3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0711    0.2159    4.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1913   -1.5330    3.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5112   -1.9400    4.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038   -3.5941    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3080   -2.5151    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8334    0.6555    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1901    2.4983   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7997    3.3995    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7262    2.9025   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8236    2.1228    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5440    0.5881   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0805   -0.0125   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6654    0.6697   -2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0578   -0.2974   -3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6100    1.2648   -4.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9834    2.2391   -3.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948   -2.2148    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -2.0990   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -3.0853    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 31 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 21 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2 55  1  0  0  0  0
  2 56  1  0  0  0  0
  3 57  1  0  0  0  0
  3 58  1  0  0  0  0
  4 59  1  0  0  0  0
  4 60  1  0  0  0  0
  5 61  1  0  0  0  0
  5 62  1  0  0  0  0
  6 63  1  6  0  0  0
  7 64  1  0  0  0  0
  8 65  1  0  0  0  0
  8 66  1  0  0  0  0
 12 67  1  0  0  0  0
 13 68  1  0  0  0  0
 13 69  1  0  0  0  0
 14 70  1  0  0  0  0
 14 71  1  0  0  0  0
 15 72  1  0  0  0  0
 15 73  1  0  0  0  0
 16 74  1  1  0  0  0
 17 75  1  0  0  0  0
 17 76  1  0  0  0  0
 20 77  1  0  0  0  0
 21 78  1  1  0  0  0
 24 79  1  0  0  0  0
 25 80  1  6  0  0  0
 26 81  1  0  0  0  0
 26 82  1  0  0  0  0
 27 83  1  0  0  0  0
 30 84  1  0  0  0  0
 31 85  1  6  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
 34 90  1  0  0  0  0
 34 91  1  0  0  0  0
 36 92  1  0  0  0  0
 37 93  1  0  0  0  0
 41 94  1  0  0  0  0
 42 95  1  0  0  0  0
 42 96  1  0  0  0  0
 43 97  1  0  0  0  0
 43 98  1  0  0  0  0
 44 99  1  0  0  0  0
 44100  1  0  0  0  0
 45101  1  0  0  0  0
 45102  1  0  0  0  0
 46103  1  0  0  0  0
 46104  1  0  0  0  0
 47105  1  1  0  0  0
 48106  1  0  0  0  0
 51107  1  0  0  0  0
M  END

     RDKit          3D

107106  0  0  0  0  0  0  0  0999 V2000
   15.4795   -0.2783    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1641   -0.4462    1.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0128   -0.7846    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7169    0.2205   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4918   -0.3193   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1087    0.6257   -1.9913 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8075    1.8647   -1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9323    0.2476   -2.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6796    0.0848   -2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6564   -0.6153   -0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4477    0.6944   -2.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3684    1.4382   -3.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699    0.5127   -1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424   -0.7139   -2.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3431   -1.0451   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    0.0357   -1.2898 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8166    0.2911   -2.6312 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -0.3486   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   -0.6288    0.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579   -0.4106   -0.8139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151   -0.8022    0.0828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2046    0.2797    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    1.3838   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    0.0200    1.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    1.0023    1.5130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0067    1.4441    2.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423    1.9951    3.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071    0.4401    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606   -0.7570    1.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    1.2458    1.8146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1197    0.6753    1.8094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5364    0.6248    3.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8509    0.0594    3.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1510   -1.3590    3.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1392   -1.9834    2.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0523   -2.6089    1.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3277   -2.0366    1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3911   -1.5244    1.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8950    1.5576    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2779    2.5921    0.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2378    1.4313    0.5336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8436    2.4456   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2624    2.1135   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4697    0.7943   -1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7880    0.6958   -2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2178    1.6833   -3.6219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454   -2.0228   -0.4269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5091   -1.7486   -1.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -3.2193   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -3.8553   -1.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184   -3.6537    0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6791   -0.9492    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2709   -0.4810    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6070    0.8043    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2214   -1.2789    2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9170    0.4680    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0897   -0.8497    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1513   -1.7921    0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5261    0.3714   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3653    1.1480    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8208   -1.3036   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7311   -0.4697   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0185    0.8009   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    2.5656   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7568    0.9707   -3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1519   -0.7286   -3.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1347    2.3680   -3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447    0.2970   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063    1.4105   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565   -0.6445   -3.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764   -1.5631   -2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190   -1.2009   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765   -1.9735   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044    0.9651   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    1.1729   -2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -0.5099   -3.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232   -0.1776   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445   -1.0150    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548   -0.9020    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    1.8906    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165    2.1846    3.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758    0.5679    3.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308    2.8731    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    2.2488    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9729   -0.2988    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5079    1.6585    3.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7185    0.0278    3.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7063    0.6676    3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0711    0.2159    4.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1913   -1.5330    3.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5112   -1.9400    4.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038   -3.5941    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3080   -2.5151    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8334    0.6555    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1901    2.4983   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7997    3.3995    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7262    2.9025   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8236    2.1228    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5440    0.5881   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0805   -0.0125   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6654    0.6697   -2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0578   -0.2974   -3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6100    1.2648   -4.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9834    2.2391   -3.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948   -2.2148    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -2.0990   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -3.0853    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 31 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 21 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 49 51  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  6
  7 64  1  0
  8 65  1  0
  8 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  1
 17 75  1  0
 17 76  1  0
 20 77  1  0
 21 78  1  1
 24 79  1  0
 25 80  1  6
 26 81  1  0
 26 82  1  0
 27 83  1  0
 30 84  1  0
 31 85  1  6
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 34 90  1  0
 34 91  1  0
 36 92  1  0
 37 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  0
 44100  1  0
 45101  1  0
 45102  1  0
 46103  1  0
 46104  1  0
 47105  1  1
 48106  1  0
 51107  1  0
M  END


  Mrv1652307042106593D          

107106  0  0  0  0            999 V2000
   15.4795   -0.2783    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1641   -0.4462    1.8175 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0128   -0.7846    0.9212 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7169    0.2205   -0.1393 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4918   -0.3193   -0.9108 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1087    0.6257   -1.9913 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8075    1.8647   -1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9323    0.2476   -2.8270 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6796    0.0848   -2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6564   -0.6153   -0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4477    0.6944   -2.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3684    1.4382   -3.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699    0.5127   -1.6312 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5424   -0.7139   -2.1183 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3431   -1.0451   -1.3111 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2835    0.0357   -1.2898 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8166    0.2911   -2.6312 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.1989   -0.3486   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   -0.6288    0.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579   -0.4106   -0.8139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151   -0.8022    0.0828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2046    0.2797    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    1.3838   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    0.0200    1.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    1.0023    1.5130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0067    1.4441    2.9626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7423    1.9951    3.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071    0.4401    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606   -0.7570    1.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    1.2458    1.8146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1197    0.6753    1.8094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5364    0.6248    3.2242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8509    0.0594    3.5420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1510   -1.3590    3.3181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1392   -1.9834    2.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0523   -2.6089    1.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3277   -2.0366    1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3911   -1.5244    1.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8950    1.5576    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2779    2.5921    0.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2378    1.4313    0.5336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8436    2.4456   -0.3572 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2624    2.1135   -0.6473 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4697    0.7943   -1.3325 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7880    0.6958   -2.6602 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2178    1.6833   -3.6219 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9454   -2.0228   -0.4269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5091   -1.7486   -1.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -3.2193   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -3.8553   -1.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184   -3.6537    0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6791   -0.9492    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2709   -0.4810    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6070    0.8043    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2214   -1.2789    2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9170    0.4680    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0897   -0.8497    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1513   -1.7921    0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5261    0.3714   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3653    1.1480    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8208   -1.3036   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7311   -0.4697   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0185    0.8009   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    2.5656   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7568    0.9707   -3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1519   -0.7286   -3.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1347    2.3680   -3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447    0.2970   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063    1.4105   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565   -0.6445   -3.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764   -1.5631   -2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190   -1.2009   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765   -1.9735   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044    0.9651   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    1.1729   -2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -0.5099   -3.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232   -0.1776   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445   -1.0150    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548   -0.9020    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    1.8906    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165    2.1846    3.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758    0.5679    3.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308    2.8731    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    2.2488    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9729   -0.2988    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5079    1.6585    3.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7185    0.0278    3.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7063    0.6676    3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0711    0.2159    4.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1913   -1.5330    3.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5112   -1.9400    4.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038   -3.5941    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3080   -2.5151    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8334    0.6555    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1901    2.4983   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7997    3.3995    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7262    2.9025   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8236    2.1228    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5440    0.5881   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0805   -0.0125   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6654    0.6697   -2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0578   -0.2974   -3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6100    1.2648   -4.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9834    2.2391   -3.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948   -2.2148    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -2.0990   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -3.0853    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 31 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 21 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2 55  1  0  0  0  0
  2 56  1  0  0  0  0
  3 57  1  0  0  0  0
  3 58  1  0  0  0  0
  4 59  1  0  0  0  0
  4 60  1  0  0  0  0
  5 61  1  0  0  0  0
  5 62  1  0  0  0  0
  6 63  1  6  0  0  0
  7 64  1  0  0  0  0
  8 65  1  0  0  0  0
  8 66  1  0  0  0  0
 12 67  1  0  0  0  0
 13 68  1  0  0  0  0
 13 69  1  0  0  0  0
 14 70  1  0  0  0  0
 14 71  1  0  0  0  0
 15 72  1  0  0  0  0
 15 73  1  0  0  0  0
 16 74  1  1  0  0  0
 17 75  1  0  0  0  0
 17 76  1  0  0  0  0
 20 77  1  0  0  0  0
 21 78  1  1  0  0  0
 24 79  1  0  0  0  0
 25 80  1  6  0  0  0
 26 81  1  0  0  0  0
 26 82  1  0  0  0  0
 27 83  1  0  0  0  0
 30 84  1  0  0  0  0
 31 85  1  6  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
 34 90  1  0  0  0  0
 34 91  1  0  0  0  0
 36 92  1  0  0  0  0
 37 93  1  0  0  0  0
 41 94  1  0  0  0  0
 42 95  1  0  0  0  0
 42 96  1  0  0  0  0
 43 97  1  0  0  0  0
 43 98  1  0  0  0  0
 44 99  1  0  0  0  0
 44100  1  0  0  0  0
 45101  1  0  0  0  0
 45102  1  0  0  0  0
 46103  1  0  0  0  0
 46104  1  0  0  0  0
 47105  1  1  0  0  0
 48106  1  0  0  0  0
 51107  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013994

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H56N8O13/c1-2-3-4-9-19(41)16-23(42)38(51)15-7-10-20(32)26(44)36-24(25(43)30(48)49)29(47)35-22(17-39)28(46)34-21(11-8-14-37(50)18-40)27(45)33-13-6-5-12-31/h18-22,24-25,39,41,43,50-51H,2-17,31-32H2,1H3,(H,33,45)(H,34,46)(H,35,47)(H,36,44)(H,48,49)/t19-,20+,21-,22+,24+,25+/m0/s1

> <INCHI_KEY>
NJIOFEXYZOVVKA-UHFFFAOYSA-N

> <FORMULA>
C30H56N8O13

> <MOLECULAR_WEIGHT>
736.821

> <EXACT_MASS>
736.396683895

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
76.64390873840414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-3-[(2R)-2-amino-5-[(3S)-N,3-dihydroxyoctanamido]pentanamido]-3-{[(1R)-1-{[(1S)-1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxypropanoic acid

> <ALOGPS_LOGP>
-3.42

> <JCHEM_LOGP>
-8.033466954856214

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.254457566381472

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.173799693296505

> <JCHEM_PKA_STRONGEST_BASIC>
9.926585132900716

> <JCHEM_POLAR_SURFACE_AREA>
347.50999999999993

> <JCHEM_REFRACTIVITY>
177.98160000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-3-[(2R)-2-amino-5-[(3S)-N,3-dihydroxyoctanamido]pentanamido]-3-{[(1R)-1-{[(1S)-1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107106  0  0  0  0  0  0  0  0999 V2000
   15.4795   -0.2783    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1641   -0.4462    1.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0128   -0.7846    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7169    0.2205   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4918   -0.3193   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1087    0.6257   -1.9913 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8075    1.8647   -1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9323    0.2476   -2.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6796    0.0848   -2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6564   -0.6153   -0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4477    0.6944   -2.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3684    1.4382   -3.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699    0.5127   -1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424   -0.7139   -2.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3431   -1.0451   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    0.0357   -1.2898 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8166    0.2911   -2.6312 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -0.3486   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   -0.6288    0.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579   -0.4106   -0.8139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151   -0.8022    0.0828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2046    0.2797    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    1.3838   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    0.0200    1.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    1.0023    1.5130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0067    1.4441    2.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423    1.9951    3.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071    0.4401    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606   -0.7570    1.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    1.2458    1.8146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1197    0.6753    1.8094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5364    0.6248    3.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8509    0.0594    3.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1510   -1.3590    3.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1392   -1.9834    2.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0523   -2.6089    1.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3277   -2.0366    1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3911   -1.5244    1.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8950    1.5576    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2779    2.5921    0.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2378    1.4313    0.5336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8436    2.4456   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2624    2.1135   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4697    0.7943   -1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7880    0.6958   -2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2178    1.6833   -3.6219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454   -2.0228   -0.4269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5091   -1.7486   -1.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -3.2193   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -3.8553   -1.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184   -3.6537    0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6791   -0.9492    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2709   -0.4810    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6070    0.8043    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2214   -1.2789    2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9170    0.4680    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0897   -0.8497    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1513   -1.7921    0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5261    0.3714   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3653    1.1480    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8208   -1.3036   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7311   -0.4697   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0185    0.8009   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    2.5656   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7568    0.9707   -3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1519   -0.7286   -3.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1347    2.3680   -3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447    0.2970   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063    1.4105   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565   -0.6445   -3.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764   -1.5631   -2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190   -1.2009   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765   -1.9735   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044    0.9651   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    1.1729   -2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -0.5099   -3.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232   -0.1776   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445   -1.0150    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548   -0.9020    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    1.8906    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165    2.1846    3.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758    0.5679    3.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308    2.8731    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    2.2488    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9729   -0.2988    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5079    1.6585    3.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7185    0.0278    3.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7063    0.6676    3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0711    0.2159    4.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1913   -1.5330    3.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5112   -1.9400    4.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038   -3.5941    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3080   -2.5151    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8334    0.6555    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1901    2.4983   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7997    3.3995    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7262    2.9025   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8236    2.1228    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5440    0.5881   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0805   -0.0125   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6654    0.6697   -2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0578   -0.2974   -3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6100    1.2648   -4.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9834    2.2391   -3.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948   -2.2148    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -2.0990   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -3.0853    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 31 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 21 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 49 51  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  6
  7 64  1  0
  8 65  1  0
  8 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  1
 17 75  1  0
 17 76  1  0
 20 77  1  0
 21 78  1  1
 24 79  1  0
 25 80  1  6
 26 81  1  0
 26 82  1  0
 27 83  1  0
 30 84  1  0
 31 85  1  6
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 34 90  1  0
 34 91  1  0
 36 92  1  0
 37 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  0
 44100  1  0
 45101  1  0
 45102  1  0
 46103  1  0
 46104  1  0
 47105  1  1
 48106  1  0
 51107  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      15.479  -0.278   1.143  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.164  -0.446   1.817  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.013  -0.785   0.921  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.717   0.221  -0.139  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.492  -0.319  -0.911  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.109   0.626  -1.991  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.807   1.865  -1.369  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.932   0.248  -2.827  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.680   0.085  -2.057  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.656  -0.615  -0.988  0.00  0.00           O+0
HETATM   11  N   UNK     0       7.448   0.694  -2.454  0.00  0.00           N+0
HETATM   12  O   UNK     0       7.368   1.438  -3.563  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.270   0.513  -1.631  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.542  -0.714  -2.118  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.343  -1.045  -1.311  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.284   0.036  -1.290  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.817   0.291  -2.631  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.199  -0.349  -0.377  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.462  -0.629   0.811  0.00  0.00           O+0
HETATM   20  N   UNK     0       0.858  -0.411  -0.814  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.215  -0.802   0.083  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.205   0.280   0.295  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.131   1.384  -0.330  0.00  0.00           O+0
HETATM   24  N   UNK     0      -2.234   0.020   1.233  0.00  0.00           N+0
HETATM   25  C   UNK     0      -3.238   1.002   1.513  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.007   1.444   2.963  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.742   1.995   3.127  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.607   0.440   1.490  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.761  -0.757   1.183  0.00  0.00           O+0
HETATM   30  N   UNK     0      -5.700   1.246   1.815  0.00  0.00           N+0
HETATM   31  C   UNK     0      -7.120   0.675   1.809  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.536   0.625   3.224  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.851   0.059   3.542  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.151  -1.359   3.318  0.00  0.00           C+0
HETATM   35  N   UNK     0      -9.139  -1.983   2.066  0.00  0.00           N+0
HETATM   36  O   UNK     0      -8.052  -2.609   1.576  0.00  0.00           O+0
HETATM   37  C   UNK     0     -10.328  -2.037   1.248  0.00  0.00           C+0
HETATM   38  O   UNK     0     -11.391  -1.524   1.651  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.895   1.558   0.936  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.278   2.592   0.463  0.00  0.00           O+0
HETATM   41  N   UNK     0      -9.238   1.431   0.534  0.00  0.00           N+0
HETATM   42  C   UNK     0      -9.844   2.446  -0.357  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.262   2.114  -0.647  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.470   0.794  -1.333  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.788   0.696  -2.660  0.00  0.00           C+0
HETATM   46  N   UNK     0     -11.218   1.683  -3.622  0.00  0.00           N+0
HETATM   47  C   UNK     0      -0.945  -2.023  -0.427  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.509  -1.749  -1.687  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.102  -3.219  -0.448  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.063  -3.855  -1.510  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.518  -3.654   0.705  0.00  0.00           O+0
HETATM   52  H   UNK     0      15.679  -0.949   0.313  0.00  0.00           H+0
HETATM   53  H   UNK     0      16.271  -0.481   1.919  0.00  0.00           H+0
HETATM   54  H   UNK     0      15.607   0.804   0.896  0.00  0.00           H+0
HETATM   55  H   UNK     0      14.221  -1.279   2.572  0.00  0.00           H+0
HETATM   56  H   UNK     0      13.917   0.468   2.414  0.00  0.00           H+0
HETATM   57  H   UNK     0      12.090  -0.850   1.568  0.00  0.00           H+0
HETATM   58  H   UNK     0      13.151  -1.792   0.464  0.00  0.00           H+0
HETATM   59  H   UNK     0      13.526   0.371  -0.859  0.00  0.00           H+0
HETATM   60  H   UNK     0      12.365   1.148   0.346  0.00  0.00           H+0
HETATM   61  H   UNK     0      11.821  -1.304  -1.325  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.731  -0.470  -0.126  0.00  0.00           H+0
HETATM   63  H   UNK     0      12.018   0.801  -2.635  0.00  0.00           H+0
HETATM   64  H   UNK     0      11.447   2.566  -1.629  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.757   0.971  -3.651  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.152  -0.729  -3.351  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.135   2.368  -3.306  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.545   0.297  -0.569  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.606   1.411  -1.699  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.256  -0.645  -3.196  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.276  -1.563  -2.025  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.619  -1.201  -0.238  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.877  -1.974  -1.658  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.804   0.965  -0.958  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.252   1.173  -2.650  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.390  -0.510  -3.112  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.623  -0.178  -1.780  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.245  -1.015   1.074  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.255  -0.902   1.724  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.214   1.891   0.862  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.817   2.185   3.176  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.176   0.568   3.607  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.731   2.873   2.686  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.698   2.249   2.079  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.973  -0.299   1.376  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.508   1.659   3.697  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.718   0.028   3.783  0.00  0.00           H+0
HETATM   88  H   UNK     0      -9.706   0.668   3.120  0.00  0.00           H+0
HETATM   89  H   UNK     0      -9.071   0.216   4.681  0.00  0.00           H+0
HETATM   90  H   UNK     0     -10.191  -1.533   3.755  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.511  -1.940   4.080  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.204  -3.594   1.617  0.00  0.00           H+0
HETATM   93  H   UNK     0     -10.308  -2.515   0.291  0.00  0.00           H+0
HETATM   94  H   UNK     0      -9.833   0.656   0.825  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.190   2.498  -1.234  0.00  0.00           H+0
HETATM   96  H   UNK     0      -9.800   3.400   0.209  0.00  0.00           H+0
HETATM   97  H   UNK     0     -11.726   2.902  -1.268  0.00  0.00           H+0
HETATM   98  H   UNK     0     -11.824   2.123   0.313  0.00  0.00           H+0
HETATM   99  H   UNK     0     -12.544   0.588  -1.489  0.00  0.00           H+0
HETATM  100  H   UNK     0     -11.081  -0.013  -0.691  0.00  0.00           H+0
HETATM  101  H   UNK     0      -9.665   0.670  -2.576  0.00  0.00           H+0
HETATM  102  H   UNK     0     -11.058  -0.297  -3.098  0.00  0.00           H+0
HETATM  103  H   UNK     0     -11.610   1.265  -4.498  0.00  0.00           H+0
HETATM  104  H   UNK     0     -11.983   2.239  -3.189  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.795  -2.215   0.254  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.892  -2.099  -2.403  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.435  -3.085   1.539  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3   55   56                                             
CONECT    3    2    4   57   58                                             
CONECT    4    3    5   59   60                                             
CONECT    5    4    6   61   62                                             
CONECT    6    5    7    8   63                                             
CONECT    7    6   64                                                       
CONECT    8    6    9   65   66                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11   67                                                       
CONECT   13   11   14   68   69                                             
CONECT   14   13   15   70   71                                             
CONECT   15   14   16   72   73                                             
CONECT   16   15   17   18   74                                             
CONECT   17   16   75   76                                                  
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   77                                                  
CONECT   21   20   22   47   78                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   79                                                  
CONECT   25   24   26   28   80                                             
CONECT   26   25   27   81   82                                             
CONECT   27   26   83                                                       
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   84                                                  
CONECT   31   30   32   39   85                                             
CONECT   32   31   33   86   87                                             
CONECT   33   32   34   88   89                                             
CONECT   34   33   35   90   91                                             
CONECT   35   34   36   37                                                  
CONECT   36   35   92                                                       
CONECT   37   35   38   93                                                  
CONECT   38   37                                                            
CONECT   39   31   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   94                                                  
CONECT   42   41   43   95   96                                             
CONECT   43   42   44   97   98                                             
CONECT   44   43   45   99  100                                             
CONECT   45   44   46  101  102                                             
CONECT   46   45  103  104                                                  
CONECT   47   21   48   49  105                                             
CONECT   48   47  106                                                       
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49  107                                                       
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    8                                                            
CONECT   66    8                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   14                                                            
CONECT   72   15                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   17                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   24                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   34                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   41                                                            
CONECT   95   42                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
CONECT   99   44                                                            
CONECT  100   44                                                            
CONECT  101   45                                                            
CONECT  102   45                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
CONECT  105   47                                                            
CONECT  106   48                                                            
CONECT  107   51                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  212    0
END

RDKit          3D

107106  0  0  0  0  0  0  0  0999 V2000
   15.4795   -0.2783    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1641   -0.4462    1.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0128   -0.7846    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7169    0.2205   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4918   -0.3193   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1087    0.6257   -1.9913 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8075    1.8647   -1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9323    0.2476   -2.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6796    0.0848   -2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6564   -0.6153   -0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4477    0.6944   -2.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3684    1.4382   -3.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699    0.5127   -1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424   -0.7139   -2.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3431   -1.0451   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    0.0357   -1.2898 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8166    0.2911   -2.6312 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -0.3486   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   -0.6288    0.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579   -0.4106   -0.8139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151   -0.8022    0.0828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2046    0.2797    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    1.3838   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    0.0200    1.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    1.0023    1.5130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0067    1.4441    2.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423    1.9951    3.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071    0.4401    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606   -0.7570    1.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    1.2458    1.8146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1197    0.6753    1.8094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5364    0.6248    3.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8509    0.0594    3.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1510   -1.3590    3.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1392   -1.9834    2.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0523   -2.6089    1.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3277   -2.0366    1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3911   -1.5244    1.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8950    1.5576    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2779    2.5921    0.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2378    1.4313    0.5336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8436    2.4456   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2624    2.1135   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4697    0.7943   -1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7880    0.6958   -2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2178    1.6833   -3.6219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454   -2.0228   -0.4269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5091   -1.7486   -1.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -3.2193   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -3.8553   -1.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184   -3.6537    0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6791   -0.9492    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2709   -0.4810    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6070    0.8043    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2214   -1.2789    2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9170    0.4680    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0897   -0.8497    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1513   -1.7921    0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5261    0.3714   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3653    1.1480    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8208   -1.3036   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7311   -0.4697   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0185    0.8009   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    2.5656   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7568    0.9707   -3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1519   -0.7286   -3.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1347    2.3680   -3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447    0.2970   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063    1.4105   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565   -0.6445   -3.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764   -1.5631   -2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190   -1.2009   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765   -1.9735   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044    0.9651   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    1.1729   -2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -0.5099   -3.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232   -0.1776   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445   -1.0150    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548   -0.9020    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    1.8906    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165    2.1846    3.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758    0.5679    3.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308    2.8731    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    2.2488    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9729   -0.2988    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5079    1.6585    3.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7185    0.0278    3.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7063    0.6676    3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0711    0.2159    4.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1913   -1.5330    3.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5112   -1.9400    4.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038   -3.5941    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3080   -2.5151    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8334    0.6555    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1901    2.4983   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7997    3.3995    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7262    2.9025   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8236    2.1228    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5440    0.5881   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0805   -0.0125   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6654    0.6697   -2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0578   -0.2974   -3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6100    1.2648   -4.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9834    2.2391   -3.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948   -2.2148    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -2.0990   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -3.0853    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 31 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 21 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 49 51  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  6
  7 64  1  0
  8 65  1  0
  8 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  1
 17 75  1  0
 17 76  1  0
 20 77  1  0
 21 78  1  1
 24 79  1  0
 25 80  1  6
 26 81  1  0
 26 82  1  0
 27 83  1  0
 30 84  1  0
 31 85  1  6
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 34 90  1  0
 34 91  1  0
 36 92  1  0
 37 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  0
 44100  1  0
 45101  1  0
 45102  1  0
 46103  1  0
 46104  1  0
 47105  1  1
 48106  1  0
 51107  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-{[2-amino-5-(N,3-dihydroxyoctanamido)-1-hydroxypentylidene]amino}-3-{[1-({1-[(4-aminobutyl)-C-hydroxycarbonimidoyl]-4-(N-hydroxyformamido)butyl}-C-hydroxycarbonimidoyl)-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-hydroxypropanoate	Generator

Chemical Formula

C₃₀H₅₆N₈O₁₃

Average Mass

736.8210 Da

Monoisotopic Mass

736.39668 Da

IUPAC Name

(2R,3R)-3-[(2R)-2-amino-5-[(3S)-N,3-dihydroxyoctanamido]pentanamido]-3-{[(1R)-1-{[(1S)-1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxypropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCC(O)CC(=O)N(O)CCCC(N)C(=O)NC(C(O)C(O)=O)C(=O)NC(CO)C(=O)NC(CCCN(O)C=O)C(=O)NCCCCN

InChI Identifier

InChI=1S/C30H56N8O13/c1-2-3-4-9-19(41)16-23(42)38(51)15-7-10-20(32)26(44)36-24(25(43)30(48)49)29(47)35-22(17-39)28(46)34-21(11-8-14-37(50)18-40)27(45)33-13-6-5-12-31/h18-22,24-25,39,41,43,50-51H,2-17,31-32H2,1H3,(H,33,45)(H,34,46)(H,35,47)(H,36,44)(H,48,49)

InChI Key

NJIOFEXYZOVVKA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pseudomonas	NPAtlas	25855820

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	-3.4	ALOGPS
logP	-8	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	9.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	347.51 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	177.98 m³·mol⁻¹	ChemAxon
Polarizability	76.64 Å³	ChemAxon
Number of Rings	0	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

NPAtlas ID

NPA015051

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444861

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

133053443

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ornibactin C8 (NP0013994)

MOL for NP0013994 (Ornibactin C8)

3D MOL for NP0013994 (Ornibactin C8)

3D SDF for NP0013994 (Ornibactin C8)

3D-SDF for NP0013994 (Ornibactin C8)

PDB for NP0013994 (Ornibactin C8)

3D PDB for NP0013994 (Ornibactin C8)

SMILES for NP0013994 (Ornibactin C8)

INCHI for NP0013994 (Ornibactin C8)

Structure for NP0013994 (Ornibactin C8)

3D Structure for NP0013994 (Ornibactin C8)