data_JEF
# 
_chem_comp.id                                    JEF 
_chem_comp.name                                  
;O-(O-(2-AMINOPROPYL)-O'-(2-METHOXYETHYL)POLYPROPYLENE GLYCOL 500)
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H65 N O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         JEFFAMINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-02-27 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        611.848 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JEF 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1NGX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
JEF C38  C38  C 0 1 N N N ?      ?      ?      -4.484 -5.831  7.069  C38  JEF 1   
JEF O12  O12  O 0 1 N N N ?      ?      ?      -5.544 -6.191  7.944  O12  JEF 2   
JEF C37  C37  C 0 1 N N N ?      ?      ?      -6.314 -7.264  7.415  C37  JEF 3   
JEF C36  C36  C 0 1 N N N ?      ?      ?      -7.411 -7.618  8.400  C36  JEF 4   
JEF O11  O11  O 0 1 N N N ?      ?      ?      -6.820 -8.029  9.625  O11  JEF 5   
JEF C35  C35  C 0 1 N N N ?      ?      ?      -7.805 -8.375  10.589 C35  JEF 6   
JEF C33  C33  C 0 1 N N S ?      ?      ?      -7.128 -8.837  11.886 C33  JEF 7   
JEF C34  C34  C 0 1 N N N ?      ?      ?      -8.164 -9.196  12.953 C34  JEF 8   
JEF C32  C32  C 0 1 N N N ?      ?      ?      -6.168 -7.770  12.421 C32  JEF 9   
JEF O10  O10  O 0 1 N N N ?      ?      ?      -6.892 -6.597  12.767 O10  JEF 10  
JEF C19  C19  C 0 1 N N R 50.032 41.618 47.292 -6.033 -5.582  13.269 C19  JEF 11  
JEF C40  C40  C 0 1 N N N ?      ?      ?      -5.326 -6.105  14.510 C40  JEF 12  
JEF C20  C20  C 0 1 N N N 48.739 41.131 46.610 -6.875 -4.353  13.583 C20  JEF 13  
JEF O    O    O 0 1 N N N 49.015 39.923 45.883 -7.533 -3.926  12.394 O    JEF 14  
JEF C    C    C 0 1 N N R 47.826 39.397 45.206 -8.336 -2.779  12.628 C    JEF 15  
JEF C18  C18  C 0 1 N N N 46.388 39.474 45.817 -9.008 -2.375  11.325 C18  JEF 16  
JEF C17  C17  C 0 1 N N N 48.102 38.106 44.412 -7.440 -1.668  13.161 C17  JEF 17  
JEF OH   OH   O 0 1 N N N 47.167 37.990 43.328 -6.450 -1.364  12.184 OH   JEF 18  
JEF C2   C2   C 0 1 N N N 47.506 36.863 42.511 -5.583 -0.330  12.627 C2   JEF 19  
JEF C1   C1   C 0 1 N N N 48.464 36.476 41.370 -6.405 0.920   12.897 C1   JEF 20  
JEF C3   C3   C 0 1 N N N 46.626 35.645 42.889 -4.537 -0.087  11.547 C3   JEF 21  
JEF O2   O2   O 0 1 N N N 45.211 35.978 42.786 -3.819 -1.295  11.318 O2   JEF 22  
JEF C5   C5   C 0 1 N N S 44.422 34.893 43.310 -2.814 -1.123  10.330 C5   JEF 23  
JEF C6   C6   C 0 1 N N N 43.299 35.448 44.226 -2.086 -2.444  10.132 C6   JEF 24  
JEF C4   C4   C 0 1 N N N 43.789 34.055 42.176 -3.482 -0.656  9.043  C4   JEF 25  
JEF O3   O3   O 0 1 N N N 43.596 34.910 41.026 -4.445 -1.626  8.645  O3   JEF 26  
JEF C7   C7   C 0 1 N N S 43.287 34.302 39.737 -5.090 -1.252  7.436  C7   JEF 27  
JEF C9   C9   C 0 1 N N N 44.199 33.126 39.265 -6.103 -2.325  7.065  C9   JEF 28  
JEF C8   C8   C 0 1 N N N 41.839 33.788 39.755 -5.761 0.099   7.650  C8   JEF 29  
JEF O4   O4   O 0 1 N N N 40.983 34.919 39.571 -4.765 1.065   7.965  O4   JEF 30  
JEF C11  C11  C 0 1 N N R 39.632 34.809 40.083 -5.337 2.345   8.195  C11  JEF 31  
JEF C12  C12  C 0 1 N N N 38.590 34.250 39.079 -6.071 2.789   6.938  C12  JEF 32  
JEF C10  C10  C 0 1 N N N 39.208 36.233 40.481 -4.217 3.312   8.557  C10  JEF 33  
JEF O5   O5   O 0 1 N N N 40.334 36.888 41.097 -3.303 3.389   7.468  O5   JEF 34  
JEF C13  C13  C 0 1 N N R 40.127 38.253 41.523 -2.223 4.265   7.758  C13  JEF 35  
JEF C15  C15  C 0 1 N N N 41.062 39.292 40.858 -2.777 5.655   8.032  C15  JEF 36  
JEF C14  C14  C 0 1 N N N 40.369 38.286 43.040 -1.276 4.268   6.565  C14  JEF 37  
JEF O6   O6   O 0 1 N N N 39.282 38.975 43.680 -0.813 2.941   6.339  O6   JEF 38  
JEF C16  C16  C 0 1 N N N 39.719 40.262 44.144 0.092  2.886   5.246  C16  JEF 39  
JEF C30  C30  C 0 1 N N S ?      ?      ?      0.551  1.444   5.042  C30  JEF 40  
JEF C31  C31  C 0 1 N N N ?      ?      ?      1.221  0.895   6.295  C31  JEF 41  
JEF N1   N1   N 0 1 N N N ?      ?      ?      1.495  1.384   3.944  N1   JEF 42  
JEF H381 1H38 H 0 0 N N N ?      ?      ?      -3.858 -5.072  7.547  H381 JEF 43  
JEF H382 2H38 H 0 0 N N N ?      ?      ?      -4.897 -5.442  6.135  H382 JEF 44  
JEF H383 3H38 H 0 0 N N N ?      ?      ?      -3.881 -6.717  6.858  H383 JEF 45  
JEF H371 1H37 H 0 0 N N N ?      ?      ?      -6.733 -6.942  6.456  H371 JEF 46  
JEF H372 2H37 H 0 0 N N N ?      ?      ?      -5.649 -8.118  7.258  H372 JEF 47  
JEF H361 1H36 H 0 0 N N N ?      ?      ?      -8.027 -8.442  8.025  H361 JEF 48  
JEF H362 2H36 H 0 0 N N N ?      ?      ?      -8.043 -6.748  8.599  H362 JEF 49  
JEF H351 1H35 H 0 0 N N N ?      ?      ?      -8.426 -7.490  10.765 H351 JEF 50  
JEF H352 2H35 H 0 0 N N N ?      ?      ?      -8.437 -9.167  10.173 H352 JEF 51  
JEF H33  H33  H 0 1 N N N ?      ?      ?      -6.555 -9.745  11.656 H33  JEF 52  
JEF H341 1H34 H 0 0 N N N ?      ?      ?      -7.673 -9.537  13.871 H341 JEF 53  
JEF H342 2H34 H 0 0 N N N ?      ?      ?      -8.789 -8.333  13.205 H342 JEF 54  
JEF H343 3H34 H 0 0 N N N ?      ?      ?      -8.821 -10.003 12.613 H343 JEF 55  
JEF H321 1H32 H 0 0 N N N ?      ?      ?      -5.637 -8.127  13.310 H321 JEF 56  
JEF H322 2H32 H 0 0 N N N ?      ?      ?      -5.430 -7.499  11.659 H322 JEF 57  
JEF H19  H19  H 0 1 N N N 50.805 42.119 47.893 -5.306 -5.351  12.482 H19  JEF 58  
JEF H401 1H40 H 0 0 N N N ?      ?      ?      -4.744 -7.002  14.271 H401 JEF 59  
JEF H402 2H40 H 0 0 N N N ?      ?      ?      -4.649 -5.354  14.929 H402 JEF 60  
JEF H403 3H40 H 0 0 N N N ?      ?      ?      -6.049 -6.396  15.280 H403 JEF 61  
JEF H201 1H20 H 0 0 N N N 47.971 40.935 47.373 -7.644 -4.579  14.329 H201 JEF 62  
JEF H202 2H20 H 0 0 N N N 48.373 41.903 45.918 -6.251 -3.528  13.940 H202 JEF 63  
JEF H    H    H 0 1 N N N 47.684 40.255 44.533 -9.086 -3.051  13.379 H    JEF 64  
JEF H181 1H18 H 0 0 N N N 46.456 39.492 46.915 -9.629 -3.193  10.944 H181 JEF 65  
JEF H182 2H18 H 0 0 N N N 45.889 40.389 45.466 -9.642 -1.493  11.461 H182 JEF 66  
JEF H183 3H18 H 0 0 N N N 45.808 38.595 45.500 -8.264 -2.159  10.550 H183 JEF 67  
JEF H171 1H17 H 0 0 N N N 49.125 38.138 44.009 -8.013 -0.755  13.354 H171 JEF 68  
JEF H172 2H17 H 0 0 N N N 47.992 37.239 45.080 -6.929 -1.979  14.077 H172 JEF 69  
JEF H2   H2   H 0 1 N N N 48.135 37.729 42.259 -5.101 -0.679  13.548 H2   JEF 70  
JEF H11A 1H1  H 0 0 N N N 47.898 36.384 40.431 -7.167 0.721   13.658 H11A JEF 71  
JEF H12  2H1  H 0 1 N N N 49.234 37.253 41.259 -5.774 1.744   13.245 H12  JEF 72  
JEF H13A 3H1  H 0 0 N N N 48.944 35.514 41.605 -6.939 1.242   11.996 H13A JEF 73  
JEF H31  1H3  H 0 1 N N N 46.850 34.814 42.204 -5.004 0.211   10.602 H31  JEF 74  
JEF H32  2H3  H 0 1 N N N 46.847 35.358 43.928 -3.820 0.680   11.858 H32  JEF 75  
JEF H5   H5   H 0 1 N N N 45.092 34.242 43.891 -2.122 -0.355  10.696 H5   JEF 76  
JEF H61  1H6  H 0 1 N N N 43.689 35.579 45.246 -1.260 -2.324  9.423  H61  JEF 77  
JEF H62  2H6  H 0 1 N N N 42.955 36.418 43.837 -1.682 -2.820  11.076 H62  JEF 78  
JEF H63  3H6  H 0 1 N N N 42.457 34.740 44.244 -2.756 -3.201  9.709  H63  JEF 79  
JEF H41  1H4  H 0 1 N N N 44.456 33.221 41.912 -4.005 0.295   9.190  H41  JEF 80  
JEF H42  2H4  H 0 1 N N N 42.823 33.644 42.506 -2.752 -0.551  8.235  H42  JEF 81  
JEF H7   H7   H 0 1 N N N 43.464 35.115 39.018 -4.317 -1.171  6.663  H7   JEF 82  
JEF H91  1H9  H 0 1 N N N 44.413 33.236 38.192 -6.568 -2.096  6.101  H91  JEF 83  
JEF H92  2H9  H 0 1 N N N 45.142 33.144 39.831 -5.631 -3.310  6.998  H92  JEF 84  
JEF H93  3H9  H 0 1 N N N 43.684 32.170 39.440 -6.912 -2.371  7.802  H93  JEF 85  
JEF H81  1H8  H 0 1 N N N 41.685 33.059 38.945 -6.279 0.432   6.744  H81  JEF 86  
JEF H82  2H8  H 0 1 N N N 41.618 33.285 40.708 -6.470 0.058   8.483  H82  JEF 87  
JEF H11  H11  H 0 1 N N N 39.649 34.090 40.915 -6.036 2.245   9.033  H11  JEF 88  
JEF H121 1H12 H 0 0 N N N 37.624 34.118 39.588 -6.857 2.070   6.679  H121 JEF 89  
JEF H122 2H12 H 0 0 N N N 38.471 34.956 38.244 -6.531 3.772   7.073  H122 JEF 90  
JEF H123 3H12 H 0 0 N N N 38.937 33.280 38.693 -5.391 2.833   6.081  H123 JEF 91  
JEF H101 1H10 H 0 0 N N N 38.894 36.792 39.587 -4.607 4.319   8.741  H101 JEF 92  
JEF H102 2H10 H 0 0 N N N 38.364 36.192 41.185 -3.668 2.966   9.438  H102 JEF 93  
JEF H13  H13  H 0 1 N N N 39.107 38.537 41.227 -1.712 3.874   8.645  H13  JEF 94  
JEF H151 1H15 H 0 0 N N N 41.284 40.097 41.574 -3.474 5.630   8.877  H151 JEF 95  
JEF H152 2H15 H 0 0 N N N 41.999 38.801 40.556 -1.976 6.364   8.264  H152 JEF 96  
JEF H153 3H15 H 0 0 N N N 40.567 39.716 39.971 -3.341 6.030   7.171  H153 JEF 97  
JEF H141 1H14 H 0 0 N N N 40.430 37.257 43.425 -1.785 4.606   5.656  H141 JEF 98  
JEF H142 2H14 H 0 0 N N N 41.313 38.811 43.251 -0.405 4.904   6.754  H142 JEF 99  
JEF H161 1H16 H 0 0 N N N 39.832 41.028 44.926 0.944  3.532   5.485  H161 JEF 100 
JEF H162 2H16 H 0 0 N N N 40.477 41.026 44.373 -0.411 3.280   4.357  H162 JEF 101 
JEF H30  H30  H 0 1 N N N ?      ?      ?      -0.311 0.818   4.782  H30  JEF 102 
JEF H311 1H31 H 0 0 N N N ?      ?      ?      0.527  0.900   7.142  H311 JEF 103 
JEF H312 2H31 H 0 0 N N N ?      ?      ?      2.100  1.489   6.571  H312 JEF 104 
JEF H313 3H31 H 0 0 N N N ?      ?      ?      1.555  -0.136  6.138  H313 JEF 105 
JEF HN11 1HN1 H 0 0 N N N ?      ?      ?      2.324  1.945   3.992  HN11 JEF 106 
JEF HN12 2HN1 H 0 0 N N N ?      ?      ?      1.208  0.952   3.086  HN12 JEF 107 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
JEF C38 O12  SING N N 1   
JEF C38 H381 SING N N 2   
JEF C38 H382 SING N N 3   
JEF C38 H383 SING N N 4   
JEF O12 C37  SING N N 5   
JEF C37 C36  SING N N 6   
JEF C37 H371 SING N N 7   
JEF C37 H372 SING N N 8   
JEF C36 O11  SING N N 9   
JEF C36 H361 SING N N 10  
JEF C36 H362 SING N N 11  
JEF O11 C35  SING N N 12  
JEF C35 C33  SING N N 13  
JEF C35 H351 SING N N 14  
JEF C35 H352 SING N N 15  
JEF C33 C34  SING N N 16  
JEF C33 C32  SING N N 17  
JEF C33 H33  SING N N 18  
JEF C34 H341 SING N N 19  
JEF C34 H342 SING N N 20  
JEF C34 H343 SING N N 21  
JEF C32 O10  SING N N 22  
JEF C32 H321 SING N N 23  
JEF C32 H322 SING N N 24  
JEF O10 C19  SING N N 25  
JEF C19 C40  SING N N 26  
JEF C19 C20  SING N N 27  
JEF C19 H19  SING N N 28  
JEF C40 H401 SING N N 29  
JEF C40 H402 SING N N 30  
JEF C40 H403 SING N N 31  
JEF C20 O    SING N N 32  
JEF C20 H201 SING N N 33  
JEF C20 H202 SING N N 34  
JEF O   C    SING N N 35  
JEF C   C18  SING N N 36  
JEF C   C17  SING N N 37  
JEF C   H    SING N N 38  
JEF C18 H181 SING N N 39  
JEF C18 H182 SING N N 40  
JEF C18 H183 SING N N 41  
JEF C17 OH   SING N N 42  
JEF C17 H171 SING N N 43  
JEF C17 H172 SING N N 44  
JEF OH  C2   SING N N 45  
JEF C2  C1   SING N N 46  
JEF C2  C3   SING N N 47  
JEF C2  H2   SING N N 48  
JEF C1  H11A SING N N 49  
JEF C1  H12  SING N N 50  
JEF C1  H13A SING N N 51  
JEF C3  O2   SING N N 52  
JEF C3  H31  SING N N 53  
JEF C3  H32  SING N N 54  
JEF O2  C5   SING N N 55  
JEF C5  C6   SING N N 56  
JEF C5  C4   SING N N 57  
JEF C5  H5   SING N N 58  
JEF C6  H61  SING N N 59  
JEF C6  H62  SING N N 60  
JEF C6  H63  SING N N 61  
JEF C4  O3   SING N N 62  
JEF C4  H41  SING N N 63  
JEF C4  H42  SING N N 64  
JEF O3  C7   SING N N 65  
JEF C7  C9   SING N N 66  
JEF C7  C8   SING N N 67  
JEF C7  H7   SING N N 68  
JEF C9  H91  SING N N 69  
JEF C9  H92  SING N N 70  
JEF C9  H93  SING N N 71  
JEF C8  O4   SING N N 72  
JEF C8  H81  SING N N 73  
JEF C8  H82  SING N N 74  
JEF O4  C11  SING N N 75  
JEF C11 C12  SING N N 76  
JEF C11 C10  SING N N 77  
JEF C11 H11  SING N N 78  
JEF C12 H121 SING N N 79  
JEF C12 H122 SING N N 80  
JEF C12 H123 SING N N 81  
JEF C10 O5   SING N N 82  
JEF C10 H101 SING N N 83  
JEF C10 H102 SING N N 84  
JEF O5  C13  SING N N 85  
JEF C13 C15  SING N N 86  
JEF C13 C14  SING N N 87  
JEF C13 H13  SING N N 88  
JEF C15 H151 SING N N 89  
JEF C15 H152 SING N N 90  
JEF C15 H153 SING N N 91  
JEF C14 O6   SING N N 92  
JEF C14 H141 SING N N 93  
JEF C14 H142 SING N N 94  
JEF O6  C16  SING N N 95  
JEF C16 C30  SING N N 96  
JEF C16 H161 SING N N 97  
JEF C16 H162 SING N N 98  
JEF C30 C31  SING N N 99  
JEF C30 N1   SING N N 100 
JEF C30 H30  SING N N 101 
JEF C31 H311 SING N N 102 
JEF C31 H312 SING N N 103 
JEF C31 H313 SING N N 104 
JEF N1  HN11 SING N N 105 
JEF N1  HN12 SING N N 106 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
JEF SMILES           ACDLabs              10.04 O(CC(OCC(C)COCCOC)C)C(COC(C)COC(C)COC(C)COC(C)COC(C)COCC(N)C)C                                                                                                                                                
JEF InChI            InChI                1.02b InChI=1/C31H65NO10/c1-23(13-34-12-11-33-10)14-36-26(4)17-38-28(6)19-40-30(8)21-42-31(9)22-41-29(7)20-39-27(5)18-37-25(3)16-35-15-24(2)32/h23-31H,11-22,32H2,1-10H3/t23?,24?,25-,26?,27-,28-,29+,30?,31+/m1/s1 
JEF InChIKey         InChI                1.02b AZWCMJWLWBVJIC-CLOSFKEYBC                                                                                                                                                                                     
JEF SMILES_CANONICAL CACTVS               3.341 COCCOCC(C)COC(C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COCC(C)N                                                                                                                        
JEF SMILES           CACTVS               3.341 COCCOCC(C)COC(C)CO[CH](C)CO[CH](C)CO[CH](C)CO[CH](C)CO[CH](C)CO[CH](C)COCC(C)N                                                                                                                                
JEF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](COCCOC)CO[C@H](C)CO[C@H](C)COC(C)CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COC[C@H](C)N                                                                                                               
JEF SMILES           "OpenEye OEToolkits" 1.5.0 CC(COCCOC)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COCC(C)N                                                                                                                                                  
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
JEF "SYSTEMATIC NAME" ACDLabs              10.04 (10S,13R,16R,19S,22S,25R,28R)-7,10,13,16,19,22,25,28-octamethyl-2,5,9,12,15,18,21,24,27,30-decaoxatritriacontan-32-amine                                                    
JEF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-1-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[2-[(2R)-2-[(2R)-2-[(2S)-3-(2-methoxyethoxy)-2-methyl-propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-2-amine 
# 
