NP-MRD: Showing NP-Card for Gausemycin E (NP0332469)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-02-03 04:02:34 UTC

Updated at

2024-09-03 04:19:20 UTC

NP-MRD ID

NP0332469

Natural Product DOI

https://doi.org/10.57994/1720

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gausemycin E

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02032404022D          

126130  0  0  1  0            999 V2000
   -0.7271    4.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    3.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    4.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195    4.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    4.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    5.5483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    5.6011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4746    6.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    6.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    6.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    6.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868    7.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    8.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    8.9813    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1024    8.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598    7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3831    7.7137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    5.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    4.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    3.2244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0931    3.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164    3.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    3.1716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    2.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675    1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    1.0062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    0.3724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0047   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -1.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -1.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868    1.1118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024    1.9041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9257    1.9569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    2.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809    3.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    3.5413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    4.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4934    4.3336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8593    5.0730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019    5.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    5.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2127    4.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212    6.3933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979    6.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405    7.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678    6.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6756    4.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142    4.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836    3.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    4.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    4.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957    2.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531    1.4287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4871    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678    0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252   -0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593   -1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0360   -1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786   -0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764    1.4815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    0.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9571    0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    0.1612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2378    0.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6952   -0.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3292   -1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0485   -0.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1400   -2.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5974   -2.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315   -3.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082   -3.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9508   -2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167   -2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5185   -0.4198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9759   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7992   -1.0536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1651   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9884   -0.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3543    0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1776    0.5309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5435    1.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3668    1.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7327    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5561    2.1153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0861    1.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2566   -1.7402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0799   -1.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5373   -2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3606   -2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8180   -3.0078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6413   -2.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0987   -3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9220   -3.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2879   -2.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1112   -2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4771   -2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0197   -1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3004   -2.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0072   -2.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4458   -0.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099   -1.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037    0.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230    1.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    2.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315    3.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0548    3.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    3.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1463    1.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723   -0.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616    2.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    3.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598    1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3831    1.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490    2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405    0.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    0.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -0.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482    2.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  6  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
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  2  0  0  0  0
  5 19  2  0  0  0  0
 20  2  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  1  0  0  0
 23 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
 28 27  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 45 44  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
  7 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 50  2  0  0  0  0
 43 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 42 53  1  0  0  0  0
 41 54  2  0  0  0  0
 39 55  1  0  0  0  0
 38 56  1  0  0  0  0
 56 57  1  0  0  0  0
 58 57  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  2  0  0  0  0
 60 66  1  0  0  0  0
 58 67  1  1  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 76 77  2  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 76 81  1  0  0  0  0
 72 82  1  0  0  0  0
 82 83  1  0  0  0  0
 84 83  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 89 93  2  0  0  0  0
 84 94  1  6  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
100101  2  0  0  0  0
101102  1  0  0  0  0
102103  2  0  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
104106  1  0  0  0  0
 99107  2  0  0  0  0
 95108  2  0  0  0  0
 83109  2  0  0  0  0
 71110  2  0  0  0  0
 69111  1  0  0  0  0
111112  1  0  0  0  0
112113  1  0  0  0  0
113114  1  0  0  0  0
113115  2  0  0  0  0
111116  1  0  0  0  0
 68117  2  0  0  0  0
 57118  2  0  0  0  0
 37119  2  0  0  0  0
 35120  1  1  0  0  0
120121  1  0  0  0  0
121122  1  0  0  0  0
121123  1  0  0  0  0
 34124  2  0  0  0  0
 27125  2  0  0  0  0
 24126  2  0  0  0  0
M  END


  Mrv2104 02032404022D          

126130  0  0  1  0            999 V2000
   -0.7271    4.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    3.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    4.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195    4.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    4.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    5.5483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    5.6011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4746    6.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    6.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    6.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    6.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868    7.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    8.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    8.9813    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1024    8.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598    7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3831    7.7137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    5.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    4.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    3.2244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0931    3.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164    3.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    3.1716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    2.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675    1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    1.0062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    0.3724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0047   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -1.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -1.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868    1.1118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024    1.9041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9257    1.9569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    2.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809    3.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    3.5413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    4.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4934    4.3336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8593    5.0730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019    5.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    5.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2127    4.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212    6.3933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979    6.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405    7.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678    6.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6756    4.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142    4.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836    3.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    4.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    4.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957    2.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531    1.4287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4871    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678    0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252   -0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593   -1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0360   -1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786   -0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764    1.4815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    0.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9571    0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    0.1612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2378    0.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6952   -0.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3292   -1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0485   -0.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1400   -2.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5974   -2.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315   -3.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082   -3.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9508   -2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167   -2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5185   -0.4198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9759   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7992   -1.0536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1651   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9884   -0.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3543    0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1776    0.5309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5435    1.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3668    1.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7327    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5561    2.1153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0861    1.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2566   -1.7402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0799   -1.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5373   -2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3606   -2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8180   -3.0078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6413   -2.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0987   -3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9220   -3.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2879   -2.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1112   -2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4771   -2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0197   -1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3004   -2.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0072   -2.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4458   -0.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099   -1.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037    0.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230    1.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    2.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315    3.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0548    3.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    3.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1463    1.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723   -0.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616    2.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    3.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598    1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3831    1.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490    2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405    0.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    0.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -0.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482    2.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  6  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
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  2  0  0  0  0
  5 19  2  0  0  0  0
 20  2  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  1  0  0  0
 23 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
 28 27  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 45 44  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
  7 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 50  2  0  0  0  0
 43 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 42 53  1  0  0  0  0
 41 54  2  0  0  0  0
 39 55  1  0  0  0  0
 38 56  1  0  0  0  0
 56 57  1  0  0  0  0
 58 57  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  2  0  0  0  0
 60 66  1  0  0  0  0
 58 67  1  1  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 76 77  2  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 76 81  1  0  0  0  0
 72 82  1  0  0  0  0
 82 83  1  0  0  0  0
 84 83  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 89 93  2  0  0  0  0
 84 94  1  6  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
100101  2  0  0  0  0
101102  1  0  0  0  0
102103  2  0  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
104106  1  0  0  0  0
 99107  2  0  0  0  0
 95108  2  0  0  0  0
 83109  2  0  0  0  0
 71110  2  0  0  0  0
 69111  1  0  0  0  0
111112  1  0  0  0  0
112113  1  0  0  0  0
113114  1  0  0  0  0
113115  2  0  0  0  0
111116  1  0  0  0  0
 68117  2  0  0  0  0
 57118  2  0  0  0  0
 37119  2  0  0  0  0
 35120  1  1  0  0  0
120121  1  0  0  0  0
121122  1  0  0  0  0
121123  1  0  0  0  0
 34124  2  0  0  0  0
 27125  2  0  0  0  0
 24126  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332469

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H]1NC(=O)C(NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C(NC(=O)C(CC(O)C2=CC=CC=C2)NC(=O)[C@H](CCCNC(=O)CCN)NC(=O)CCNC(=O)\C=C/C=C/C(C)C)C(O)CC(O)=O)C(C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)C2=CC=C(Cl)C=C2N)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C82H113ClN18O25/c1-42(2)14-10-11-19-63(107)87-30-27-65(109)92-52(17-12-29-86-64(108)26-28-84)74(118)95-56(35-60(104)47-15-8-7-9-16-47)78(122)100-71(62(106)38-69(114)115)81(125)98-54(33-46-20-23-49(103)24-21-46)77(121)99-70-44(5)90-79(123)59-18-13-31-101(59)82(126)45(6)91-75(119)55(36-61(105)50-25-22-48(83)34-51(50)85)93-66(110)39-89-73(117)58(41-102)94-67(111)40-88-72(116)57(37-68(112)113)96-76(120)53(32-43(3)4)97-80(70)124/h7-11,14-16,19-25,34,42-45,52-60,62,70-71,102-104,106H,12-13,17-18,26-33,35-41,84-85H2,1-6H3,(H,86,108)(H,87,107)(H,88,116)(H,89,117)(H,90,123)(H,91,119)(H,92,109)(H,93,110)(H,94,111)(H,95,118)(H,96,120)(H,97,124)(H,98,125)(H,99,121)(H,100,122)(H,112,113)(H,114,115)/b14-10+,19-11-/t44?,45-,52-,53?,54-,55?,56?,57-,58?,59-,60?,62?,70?,71?/m0/s1

> <INCHI_KEY>
YNQIFBXHCQSJJE-VGHVEEDCSA-N

> <FORMULA>
C82H113ClN18O25

> <MOLECULAR_WEIGHT>
1786.36

> <EXACT_MASS>
1784.7812789

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
239

> <JCHEM_AVERAGE_POLARIZABILITY>
182.94700378953644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
23

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(1S)-1-{[(7R,10S,16S,22S,25S,30aS)-22-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-10-(carboxymethyl)-16-(hydroxymethyl)-3,25-dimethyl-7-(2-methylpropyl)-1,5,8,11,14,17,20,23,26-nonaoxo-triacontahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-4-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-4-{2-[(2S)-5-(3-aminopropanamido)-2-{3-[(2Z,4E)-6-methylhepta-2,4-dienamido]propanamido}pentanamido]-4-hydroxy-4-phenylbutanamido}-3-hydroxybutanoic acid

> <JCHEM_LOGP>
-9.30719673687244

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9384560235178525

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2904909301174037

> <JCHEM_PKA_STRONGEST_BASIC>
9.647241516069494

> <JCHEM_POLAR_SURFACE_AREA>
681.4400000000002

> <JCHEM_REFRACTIVITY>
448.03780000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(1S)-1-{[(7R,10S,16S,22S,25S,30aS)-22-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-10-(carboxymethyl)-16-(hydroxymethyl)-3,25-dimethyl-7-(2-methylpropyl)-1,5,8,11,14,17,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-4-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-4-{2-[(2S)-5-(3-aminopropanamido)-2-{3-[(2Z,4E)-6-methylhepta-2,4-dienamido]propanamido}pentanamido]-4-hydroxy-4-phenylbutanamido}-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-FEB-24         0                                  
HETATM    1  O   UNK     0      -1.357   8.681   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.504   7.399   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.033   7.498   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.716   8.878   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.253   8.977   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.936  10.357   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.473  10.455   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.619  11.737   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.082  11.638   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.229  12.920   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.692  12.822   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.162  14.103   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.521  15.483   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0      -0.333  16.765   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0       2.058  15.582   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.912  14.300   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.449  14.399   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       2.399  10.258   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.107   7.695   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.187   6.019   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.040   7.301   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.577   7.202   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      -2.723   5.920   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -3.406   4.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.553   3.258   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -3.236   1.878   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -2.382   0.597   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.845   0.695   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.009  -0.586   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.674  -1.967   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.180  -3.248   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.211  -2.065   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      -0.162   2.075   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       1.375   2.174   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.058   3.554   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       3.595   3.653   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       4.278   5.033   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.815   5.132   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.498   6.512   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       8.034   6.610   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       8.718   7.991   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.254   8.089   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      10.937   9.470   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      10.084  10.751   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.547  10.653   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.864   9.272   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       7.693  11.934   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       6.156  11.836   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.302  13.117   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.767  12.131   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      12.461   9.246   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.720   7.728   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.356   7.013   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.273   8.526   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.644   7.794   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0       6.668   3.850   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       8.205   3.949   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.059   2.667   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.376   1.287   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.230   0.005   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.767   0.104   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.620  -1.178   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      10.937  -2.558   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      10.875  -4.097   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       9.401  -2.657   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       8.547  -1.375   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0      10.596   2.766   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      11.450   1.484   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      12.987   1.582   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0      13.840   0.301   0.000  0.00  0.00           N+0
HETATM   71  C   UNK     0      15.377   0.399   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      16.231  -0.882   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      15.548  -2.262   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      14.011  -2.361   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      13.157  -1.079   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      13.328  -3.741   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      14.182  -5.023   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      13.499  -6.403   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      11.962  -6.502   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      11.108  -5.220   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      11.791  -3.840   0.000  0.00  0.00           C+0
HETATM   82  N   UNK     0      17.768  -0.784   0.000  0.00  0.00           N+0
HETATM   83  C   UNK     0      18.622  -2.065   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      20.158  -1.967   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      20.841  -0.586   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      22.378  -0.488   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      23.061   0.892   0.000  0.00  0.00           C+0
HETATM   88  N   UNK     0      24.598   0.991   0.000  0.00  0.00           N+0
HETATM   89  C   UNK     0      25.281   2.371   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      26.818   2.470   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      27.501   3.850   0.000  0.00  0.00           C+0
HETATM   92  N   UNK     0      29.038   3.949   0.000  0.00  0.00           N+0
HETATM   93  O   UNK     0      24.427   3.653   0.000  0.00  0.00           O+0
HETATM   94  N   UNK     0      21.012  -3.248   0.000  0.00  0.00           N+0
HETATM   95  C   UNK     0      22.549  -3.150   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      23.403  -4.431   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      24.940  -4.333   0.000  0.00  0.00           C+0
HETATM   98  N   UNK     0      25.794  -5.614   0.000  0.00  0.00           N+0
HETATM   99  C   UNK     0      27.330  -5.516   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      28.184  -6.798   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      29.721  -6.699   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      30.404  -5.319   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      31.941  -5.220   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      32.624  -3.840   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      31.770  -2.558   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      34.161  -3.741   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0      28.013  -4.136   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      23.232  -1.770   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      17.939  -3.446   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      16.060   1.780   0.000  0.00  0.00           O+0
HETATM  111  C   UNK     0      13.670   2.963   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      12.816   4.244   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      13.499   5.625   0.000  0.00  0.00           C+0
HETATM  114  O   UNK     0      15.036   5.723   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      12.645   6.906   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      15.206   3.061   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      11.708  -0.034   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0       8.888   5.329   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0       3.424   6.315   0.000  0.00  0.00           O+0
HETATM  120  C   UNK     0       2.912   2.273   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0       4.449   2.371   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0       5.132   3.751   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0       5.302   1.090   0.000  0.00  0.00           C+0
HETATM  124  O   UNK     0       2.229   0.892   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      -3.065  -0.784   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      -4.943   4.442   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   48                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16                                                            
CONECT   18    9                                                            
CONECT   19    5                                                            
CONECT   20    2   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25  126                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28  125                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34                                                       
CONECT   34   33   35  124                                                  
CONECT   35   34   36  120                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38  119                                                  
CONECT   38   37   39   56                                                  
CONECT   39   38   40   55                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   54                                                  
CONECT   42   41   43   53                                                  
CONECT   43   42   44   51                                                  
CONECT   44   43   45   50                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47    7   49                                                  
CONECT   49   48                                                            
CONECT   50   44                                                            
CONECT   51   43   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   42                                                       
CONECT   54   41                                                            
CONECT   55   39                                                            
CONECT   56   38   57                                                       
CONECT   57   56   58  118                                                  
CONECT   58   57   59   67                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   66                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   60                                                       
CONECT   67   58   68                                                       
CONECT   68   67   69  117                                                  
CONECT   69   68   70  111                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72  110                                                  
CONECT   72   71   73   82                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   81                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   76                                                       
CONECT   82   72   83                                                       
CONECT   83   82   84  109                                                  
CONECT   84   83   85   94                                                  
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90   93                                                  
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91                                                            
CONECT   93   89                                                            
CONECT   94   84   95                                                       
CONECT   95   94   96  108                                                  
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100  107                                                  
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102  104                                                       
CONECT  104  103  105  106                                                  
CONECT  105  104                                                            
CONECT  106  104                                                            
CONECT  107   99                                                            
CONECT  108   95                                                            
CONECT  109   83                                                            
CONECT  110   71                                                            
CONECT  111   69  112  116                                                  
CONECT  112  111  113                                                       
CONECT  113  112  114  115                                                  
CONECT  114  113                                                            
CONECT  115  113                                                            
CONECT  116  111                                                            
CONECT  117   68                                                            
CONECT  118   57                                                            
CONECT  119   37                                                            
CONECT  120   35  121                                                       
CONECT  121  120  122  123                                                  
CONECT  122  121                                                            
CONECT  123  121                                                            
CONECT  124   34                                                            
CONECT  125   27                                                            
CONECT  126   24                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  260    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₂H₁₁₃ClN₁₈O₂₅

Average Mass

1786.3600 Da

Monoisotopic Mass

1784.78128 Da

IUPAC Name

4-{[(1S)-1-{[(7R,10S,16S,22S,25S,30aS)-22-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-10-(carboxymethyl)-16-(hydroxymethyl)-3,25-dimethyl-7-(2-methylpropyl)-1,5,8,11,14,17,20,23,26-nonaoxo-triacontahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-4-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-4-{2-[(2S)-5-(3-aminopropanamido)-2-{3-[(2Z,4E)-6-methylhepta-2,4-dienamido]propanamido}pentanamido]-4-hydroxy-4-phenylbutanamido}-3-hydroxybutanoic acid

Traditional Name

4-{[(1S)-1-{[(7R,10S,16S,22S,25S,30aS)-22-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-10-(carboxymethyl)-16-(hydroxymethyl)-3,25-dimethyl-7-(2-methylpropyl)-1,5,8,11,14,17,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-4-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-4-{2-[(2S)-5-(3-aminopropanamido)-2-{3-[(2Z,4E)-6-methylhepta-2,4-dienamido]propanamido}pentanamido]-4-hydroxy-4-phenylbutanamido}-3-hydroxybutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H]1NC(=O)C(NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C(NC(=O)C(CC(O)C2=CC=CC=C2)NC(=O)[C@H](CCCNC(=O)CCN)NC(=O)CCNC(=O)\C=C/C=C/C(C)C)C(O)CC(O)=O)C(C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)C2=CC=C(Cl)C=C2N)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC1=O

InChI Identifier

InChI=1S/C82H113ClN18O25/c1-42(2)14-10-11-19-63(107)87-30-27-65(109)92-52(17-12-29-86-64(108)26-28-84)74(118)95-56(35-60(104)47-15-8-7-9-16-47)78(122)100-71(62(106)38-69(114)115)81(125)98-54(33-46-20-23-49(103)24-21-46)77(121)99-70-44(5)90-79(123)59-18-13-31-101(59)82(126)45(6)91-75(119)55(36-61(105)50-25-22-48(83)34-51(50)85)93-66(110)39-89-73(117)58(41-102)94-67(111)40-88-72(116)57(37-68(112)113)96-76(120)53(32-43(3)4)97-80(70)124/h7-11,14-16,19-25,34,42-45,52-60,62,70-71,102-104,106H,12-13,17-18,26-33,35-41,84-85H2,1-6H3,(H,86,108)(H,87,107)(H,88,116)(H,89,117)(H,90,123)(H,91,119)(H,92,109)(H,93,110)(H,94,111)(H,95,118)(H,96,120)(H,97,124)(H,98,125)(H,99,121)(H,100,122)(H,112,113)(H,114,115)/b14-10+,19-11-/t44?,45-,52-,53?,54-,55?,56?,57-,58?,59-,60?,62?,70?,71?/m0/s1

InChI Key

YNQIFBXHCQSJJE-VGHVEEDCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	apar@nmr.ru	Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences	Alexander Paramonov	2024-02-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	apar@nmr.ru	Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences	Alexander Paramonov	2024-02-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C2D6OS, experimental)	apar@nmr.ru	Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences	Alexander Paramonov	2024-02-03	View Spectrum
MLEV NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	apar@nmr.ru	Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences	Alexander Paramonov	2024-02-03	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	apar@nmr.ru	Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences	Alexander Paramonov	2024-02-03	View Spectrum
HSQC NMR	[¹H, ¹⁵N] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	apar@nmr.ru	Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences	Alexander Paramonov	2024-02-03	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	apar@nmr.ru	Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences	Alexander Paramonov	2024-02-03	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-9.3	ChemAxon
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	9.65	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	23	ChemAxon
Polar Surface Area	681.44 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	448.04 m³·mol⁻¹	ChemAxon
Polarizability	182.95 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Not Available

Showing NP-Card for Gausemycin E (NP0332469)

MOL for NP0332469 (Gausemycin E)

3D MOL for NP0332469 (Gausemycin E)

3D SDF for NP0332469 (Gausemycin E)

3D-SDF for NP0332469 (Gausemycin E)

PDB for NP0332469 (Gausemycin E)

3D PDB for NP0332469 (Gausemycin E)

SMILES for NP0332469 (Gausemycin E)

INCHI for NP0332469 (Gausemycin E)

Structure for NP0332469 (Gausemycin E)

3D Structure for NP0332469 (Gausemycin E)