data_EDE
# 
_chem_comp.id                                    EDE 
_chem_comp.name                                  "EDEINE B" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H59 N11 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-04-03 
_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                        781.900 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EDE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1I95 
_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 
EDE N1   N1   N 0 1 N N N 22.515 108.809 127.000 1.431  -1.161 -9.476  N1   EDE 1   
EDE C2   C2   C 0 1 N N N 21.926 110.119 126.763 0.413  -1.336 -8.437  C2   EDE 2   
EDE C3   C3   C 0 1 N N S 20.875 110.042 125.642 0.834  -2.465 -7.495  C3   EDE 3   
EDE C4   C4   C 0 1 N N N 21.344 109.508 124.275 -0.213 -2.644 -6.426  C4   EDE 4   
EDE N5   N5   N 0 1 N N N 22.675 109.421 124.077 -0.512 -1.624 -5.598  N5   EDE 5   
EDE C6   C6   C 0 1 N N S 23.285 109.743 122.789 -1.531 -1.798 -4.560  C6   EDE 6   
EDE C7   C7   C 0 1 N N N 22.803 111.101 122.241 -2.202 -0.477 -4.287  C7   EDE 7   
EDE N8   N8   N 0 1 N N N 21.557 111.409 122.644 -3.179 -0.395 -3.362  N8   EDE 8   
EDE C9   C9   C 0 1 N N R 21.199 112.813 122.807 -3.832 0.888  -3.098  C9   EDE 9   
EDE C10  C10  C 0 1 N N N 19.905 112.920 123.636 -4.291 0.936  -1.639  C10  EDE 10  
EDE C11  C11  C 0 1 N N N 18.623 112.479 122.905 -3.079 0.780  -0.718  C11  EDE 11  
EDE C12  C12  C 0 1 N N N 17.829 113.667 122.336 -3.539 0.828  0.740   C12  EDE 12  
EDE C13  C13  C 0 1 N N S 16.312 113.424 122.261 -2.327 0.673  1.661   C13  EDE 13  
EDE C14  C14  C 0 1 N N R 15.912 111.997 122.689 -2.786 0.720  3.120   C14  EDE 14  
EDE C15  C15  C 0 1 N N N 16.303 110.913 121.672 -1.575 0.565  4.042   C15  EDE 15  
EDE C16  C16  C 0 1 N N N 16.865 109.666 122.362 -2.027 0.612  5.478   C16  EDE 16  
EDE N17  N17  N 0 1 N N N 15.991 108.654 122.486 -1.126 0.494  6.473   N17  EDE 17  
EDE C18  C18  C 0 1 N N N 16.393 107.482 123.251 -1.565 0.540  7.870   C18  EDE 18  
EDE C19  C19  C 0 1 N N N 15.362 107.187 124.346 -0.372 0.386  8.777   C19  EDE 19  
EDE N20  N20  N 0 1 N N N 15.567 107.858 125.493 -0.537 0.398  10.115  N20  EDE 20  
EDE C21  C21  C 0 1 N N N 14.717 107.599 126.644 0.622  0.249  10.997  C21  EDE 21  
EDE C22  C22  C 0 1 N N N 15.108 108.500 127.819 0.163  0.297  12.456  C22  EDE 22  
EDE C23  C23  C 0 1 N N N 14.461 108.028 129.125 1.374  0.141  13.377  C23  EDE 23  
EDE N24  N24  N 0 1 N N N 14.921 108.783 130.293 0.933  0.187  14.778  N24  EDE 24  
EDE C25  C25  C 0 1 N N N 14.589 108.127 131.557 2.138  0.033  15.605  C25  EDE 25  
EDE C26  C26  C 0 1 N N N 15.111 108.884 132.783 1.749  0.072  17.084  C26  EDE 26  
EDE C27  C27  C 0 1 N N N 14.900 108.083 134.074 3.003  -0.088 17.945  C27  EDE 27  
EDE C28  C28  C 0 1 N N N 15.409 108.809 135.322 2.614  -0.049 19.425  C28  EDE 28  
EDE C29  C29  C 0 1 N N N 15.185 107.973 136.555 3.850  -0.207 20.273  C29  EDE 29  
EDE C30  C30  C 0 1 N N N 23.728 108.502 126.561 1.272  -0.216 -10.424 C30  EDE 30  
EDE C31  C31  C 0 1 N N N 23.913 106.988 126.247 2.319  -0.037 -11.492 C31  EDE 31  
EDE C32  C32  C 0 1 N N S 24.905 106.271 127.184 1.898  1.091  -12.435 C32  EDE 32  
EDE N33  N33  N 0 1 N N N 25.979 106.924 127.752 0.613  0.753  -13.061 N33  EDE 33  
EDE C34  C34  C 0 1 Y N N 25.306 104.915 126.658 2.945  1.271  -13.503 C34  EDE 34  
EDE C35  C35  C 0 1 Y N N 25.301 103.801 127.494 3.598  2.483  -13.633 C35  EDE 35  
EDE C36  C36  C 0 1 Y N N 25.633 102.545 126.999 4.559  2.650  -14.612 C36  EDE 36  
EDE C37  C37  C 0 1 Y N N 25.981 102.396 125.665 4.868  1.600  -15.465 C37  EDE 37  
EDE C38  C38  C 0 1 Y N N 25.997 103.500 124.829 4.211  0.385  -15.333 C38  EDE 38  
EDE C39  C39  C 0 1 Y N N 25.659 104.753 125.324 3.256  0.221  -14.349 C39  EDE 39  
EDE O40  O40  O 0 1 N N N 26.319 101.154 125.165 5.812  1.762  -16.429 O40  EDE 40  
EDE O41  O41  O 0 1 N N N 24.293 109.341 125.810 0.286  0.489  -10.417 O41  EDE 41  
EDE O42  O42  O 0 1 N N N 19.803 109.228 126.056 0.970  -3.679 -8.237  O42  EDE 42  
EDE O43  O43  O 0 1 N N N 20.496 109.145 123.470 -0.786 -3.707 -6.312  O43  EDE 43  
EDE O44  O44  O 0 1 N N N 23.597 111.932 121.822 -1.863 0.512  -4.901  O44  EDE 44  
EDE C45  C45  C 0 1 N N N 22.982 108.613 121.796 -0.869 -2.308 -3.277  C45  EDE 45  
EDE N46  N46  N 0 1 N N N 23.293 107.290 122.331 -0.215 -3.596 -3.543  N46  EDE 46  
EDE C47  C47  C 0 1 N N N 21.105 113.503 121.430 -5.025 1.042  -4.006  C47  EDE 47  
EDE O48  O48  O 0 1 N N N 20.380 113.093 120.575 -5.374 2.142  -4.363  O48  EDE 48  
EDE O49  O49  O 0 1 N N N 22.244 114.163 121.149 -5.699 -0.042 -4.417  O49  EDE 49  
EDE N50  N50  N 0 1 N N N 15.596 114.453 123.007 -1.673 -0.615 1.396   N50  EDE 50  
EDE O51  O51  O 0 1 N N N 16.582 111.703 123.889 -3.423 1.973  3.378   O51  EDE 51  
EDE O52  O52  O 0 1 N N N 18.046 109.581 122.678 -3.203 0.756  5.739   O52  EDE 52  
EDE O53  O53  O 0 1 N N N 14.539 106.339 124.413 0.736  0.252  8.304   O53  EDE 53  
EDE N54  N54  N 0 1 N N N 14.132 108.388 137.485 5.006  -0.347 19.711  N54  EDE 54  
EDE N55  N55  N 0 1 N N N 16.351 107.367 137.208 3.748  -0.203 21.639  N55  EDE 55  
EDE H1   H1   H 0 1 N N N 22.047 108.057 127.506 2.219  -1.726 -9.482  H1   EDE 56  
EDE H21  1H2  H 0 1 N N N 21.504 110.559 127.696 -0.540 -1.587 -8.902  H21  EDE 57  
EDE H22  2H2  H 0 1 N N N 22.702 110.890 126.551 0.309  -0.410 -7.871  H22  EDE 58  
EDE H3   H3   H 0 1 N N N 20.598 111.109 125.476 1.787  -2.214 -7.031  H3   EDE 59  
EDE H5   H5   H 0 1 N N N 23.212 109.116 124.888 -0.054 -0.774 -5.690  H5   EDE 60  
EDE H6   H6   H 0 1 N N N 24.387 109.833 122.932 -2.274 -2.521 -4.897  H6   EDE 61  
EDE H8   H8   H 0 1 N N N 20.924 110.627 122.815 -3.450 -1.187 -2.872  H8   EDE 62  
EDE H9   H9   H 0 1 N N N 21.993 113.354 123.372 -3.127 1.699  -3.284  H9   EDE 63  
EDE H101 1H10 H 0 0 N N N 20.014 112.358 124.593 -4.776 1.892  -1.442  H101 EDE 64  
EDE H102 2H10 H 0 0 N N N 19.785 113.956 124.030 -4.995 0.126  -1.453  H102 EDE 65  
EDE H111 1H11 H 0 0 N N N 18.852 111.732 122.109 -2.594 -0.174 -0.915  H111 EDE 66  
EDE H112 2H11 H 0 0 N N N 17.982 111.848 123.564 -2.375 1.591  -0.904  H112 EDE 67  
EDE H121 1H12 H 0 0 N N N 18.049 114.596 122.910 -4.024 1.784  0.937   H121 EDE 68  
EDE H122 2H12 H 0 0 N N N 18.228 113.963 121.338 -4.243 0.018  0.926   H122 EDE 69  
EDE H13  H13  H 0 1 N N N 16.010 113.502 121.190 -1.623 1.483  1.476   H13  EDE 70  
EDE H14  H14  H 0 1 N N N 14.801 111.985 122.784 -3.491 -0.089 3.306   H14  EDE 71  
EDE H151 1H15 H 0 0 N N N 15.449 110.657 121.001 -1.089 -0.390 3.845   H151 EDE 72  
EDE H152 2H15 H 0 0 N N N 17.011 111.309 120.907 -0.870 1.375  3.856   H152 EDE 73  
EDE H17  H17  H 0 1 N N N 15.085 108.767 122.031 -0.185 0.379  6.264   H17  EDE 74  
EDE H181 1H18 H 0 0 N N N 16.570 106.597 122.596 -2.051 1.496  8.066   H181 EDE 75  
EDE H182 2H18 H 0 0 N N N 17.422 107.587 123.665 -2.270 -0.270 8.056   H182 EDE 76  
EDE H20  H20  H 0 1 N N N 16.332 108.532 125.490 -1.424 0.506  10.493  H20  EDE 77  
EDE H211 1H21 H 0 0 N N N 13.635 107.697 126.389 1.108  -0.706 10.800  H211 EDE 78  
EDE H212 2H21 H 0 0 N N N 14.724 106.521 126.929 1.327  1.060  10.811  H212 EDE 79  
EDE H221 1H22 H 0 0 N N N 16.215 108.583 127.918 -0.322 1.253  12.653  H221 EDE 80  
EDE H222 2H22 H 0 0 N N N 14.872 109.569 127.609 -0.541 -0.513 12.642  H222 EDE 81  
EDE H231 1H23 H 0 0 N N N 13.348 108.048 129.049 1.860  -0.814 13.180  H231 EDE 82  
EDE H232 2H23 H 0 0 N N N 14.612 106.933 129.272 2.079  0.952  13.191  H232 EDE 83  
EDE H24  H24  H 0 1 N N N 14.566 109.739 130.273 0.586  1.120  14.942  H24  EDE 84  
EDE H251 1H25 H 0 0 N N N 13.490 107.950 131.636 2.613  -0.921 15.379  H251 EDE 85  
EDE H252 2H25 H 0 0 N N N 14.944 107.070 131.561 2.832  0.845  15.390  H252 EDE 86  
EDE H261 1H26 H 0 0 N N N 16.179 109.177 132.655 1.273  1.026  17.310  H261 EDE 87  
EDE H262 2H26 H 0 0 N N N 14.659 109.900 132.856 1.054  -0.739 17.299  H262 EDE 88  
EDE H271 1H27 H 0 0 N N N 13.829 107.793 134.191 3.479  -1.042 17.720  H271 EDE 89  
EDE H272 2H27 H 0 0 N N N 15.355 107.068 133.991 3.698  0.723  17.731  H272 EDE 90  
EDE H281 1H28 H 0 0 N N N 16.477 109.111 135.216 2.139  0.905  19.650  H281 EDE 91  
EDE H282 2H28 H 0 0 N N N 14.956 109.823 135.423 1.920  -0.861 19.639  H282 EDE 92  
EDE H311 1H31 H 0 0 N N N 22.928 106.465 126.245 3.273  0.213  -11.028 H311 EDE 93  
EDE H312 2H31 H 0 0 N N N 24.205 106.841 125.181 2.423  -0.963 -12.058 H312 EDE 94  
EDE H32  H32  H 0 1 N N N 24.245 106.205 128.080 1.794  2.017  -11.869 H32  EDE 95  
EDE H331 1H33 H 0 0 N N N 26.635 106.449 128.372 0.756  -0.104 -13.571 H331 EDE 96  
EDE H332 2H33 H 0 0 N N N 25.619 107.740 128.246 -0.027 0.542  -12.311 H332 EDE 97  
EDE H35  H35  H 0 1 N N N 25.031 103.914 128.557 3.357  3.299  -12.969 H35  EDE 98  
EDE H36  H36  H 0 1 N N N 25.620 101.666 127.665 5.068  3.597  -14.714 H36  EDE 99  
EDE H38  H38  H 0 1 N N N 26.278 103.381 123.769 4.450  -0.432 -15.996 H38  EDE 100 
EDE H39  H39  H 0 1 N N N 25.671 105.627 124.651 2.745  -0.723 -14.245 H39  EDE 101 
EDE H40  H40  H 0 1 N N N 26.557 101.051 124.251 6.658  1.507  -16.036 H40  EDE 102 
EDE H42  H42  H 0 1 N N N 19.154 109.180 125.363 0.106  -3.864 -8.631  H42  EDE 103 
EDE H451 1H45 H 0 0 N N N 21.925 108.663 121.444 -1.627 -2.438 -2.505  H451 EDE 104 
EDE H452 2H45 H 0 0 N N N 23.503 108.783 120.825 -0.126 -1.585 -2.940  H452 EDE 105 
EDE H461 1H46 H 0 0 N N N 23.091 106.538 121.671 0.205  -3.892 -2.674  H461 EDE 106 
EDE H462 2H46 H 0 0 N N N 22.815 107.133 123.218 -0.948 -4.257 -3.750  H462 EDE 107 
EDE H49  H49  H 0 1 N N N 22.186 114.587 120.301 -6.465 0.055  -4.999  H49  EDE 108 
EDE H501 1H50 H 0 0 N N N 14.590 114.291 122.957 -2.358 -1.332 1.580   H501 EDE 109 
EDE H502 2H50 H 0 0 N N N 15.846 115.391 122.696 -1.481 -0.644 0.406   H502 EDE 110 
EDE H51  H51  H 0 1 N N N 16.335 110.824 124.152 -2.767 2.662  3.202   H51  EDE 111 
EDE H54  H54  H 0 1 N N N 14.015 109.167 136.837 5.801  -0.449 20.258  H54  EDE 112 
EDE H551 1H55 H 0 0 N N N 16.199 106.800 138.042 4.543  -0.305 22.185  H551 EDE 113 
EDE H552 2H55 H 0 0 N N N 17.029 108.098 137.421 2.880  -0.098 22.060  H552 EDE 114 
# 
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 
EDE N1  C2   SING N N 1   
EDE N1  C30  SING N N 2   
EDE N1  H1   SING N N 3   
EDE C2  C3   SING N N 4   
EDE C2  H21  SING N N 5   
EDE C2  H22  SING N N 6   
EDE C3  C4   SING N N 7   
EDE C3  O42  SING N N 8   
EDE C3  H3   SING N N 9   
EDE C4  N5   SING N N 10  
EDE C4  O43  DOUB N N 11  
EDE N5  C6   SING N N 12  
EDE N5  H5   SING N N 13  
EDE C6  C7   SING N N 14  
EDE C6  C45  SING N N 15  
EDE C6  H6   SING N N 16  
EDE C7  N8   SING N N 17  
EDE C7  O44  DOUB N N 18  
EDE N8  C9   SING N N 19  
EDE N8  H8   SING N N 20  
EDE C9  C10  SING N N 21  
EDE C9  C47  SING N N 22  
EDE C9  H9   SING N N 23  
EDE C10 C11  SING N N 24  
EDE C10 H101 SING N N 25  
EDE C10 H102 SING N N 26  
EDE C11 C12  SING N N 27  
EDE C11 H111 SING N N 28  
EDE C11 H112 SING N N 29  
EDE C12 C13  SING N N 30  
EDE C12 H121 SING N N 31  
EDE C12 H122 SING N N 32  
EDE C13 C14  SING N N 33  
EDE C13 N50  SING N N 34  
EDE C13 H13  SING N N 35  
EDE C14 C15  SING N N 36  
EDE C14 O51  SING N N 37  
EDE C14 H14  SING N N 38  
EDE C15 C16  SING N N 39  
EDE C15 H151 SING N N 40  
EDE C15 H152 SING N N 41  
EDE C16 N17  SING N N 42  
EDE C16 O52  DOUB N N 43  
EDE N17 C18  SING N N 44  
EDE N17 H17  SING N N 45  
EDE C18 C19  SING N N 46  
EDE C18 H181 SING N N 47  
EDE C18 H182 SING N N 48  
EDE C19 N20  SING N N 49  
EDE C19 O53  DOUB N N 50  
EDE N20 C21  SING N N 51  
EDE N20 H20  SING N N 52  
EDE C21 C22  SING N N 53  
EDE C21 H211 SING N N 54  
EDE C21 H212 SING N N 55  
EDE C22 C23  SING N N 56  
EDE C22 H221 SING N N 57  
EDE C22 H222 SING N N 58  
EDE C23 N24  SING N N 59  
EDE C23 H231 SING N N 60  
EDE C23 H232 SING N N 61  
EDE N24 C25  SING N N 62  
EDE N24 H24  SING N N 63  
EDE C25 C26  SING N N 64  
EDE C25 H251 SING N N 65  
EDE C25 H252 SING N N 66  
EDE C26 C27  SING N N 67  
EDE C26 H261 SING N N 68  
EDE C26 H262 SING N N 69  
EDE C27 C28  SING N N 70  
EDE C27 H271 SING N N 71  
EDE C27 H272 SING N N 72  
EDE C28 C29  SING N N 73  
EDE C28 H281 SING N N 74  
EDE C28 H282 SING N N 75  
EDE C29 N54  DOUB N E 76  
EDE C29 N55  SING N N 77  
EDE C30 C31  SING N N 78  
EDE C30 O41  DOUB N N 79  
EDE C31 C32  SING N N 80  
EDE C31 H311 SING N N 81  
EDE C31 H312 SING N N 82  
EDE C32 N33  SING N N 83  
EDE C32 C34  SING N N 84  
EDE C32 H32  SING N N 85  
EDE N33 H331 SING N N 86  
EDE N33 H332 SING N N 87  
EDE C34 C35  DOUB Y N 88  
EDE C34 C39  SING Y N 89  
EDE C35 C36  SING Y N 90  
EDE C35 H35  SING N N 91  
EDE C36 C37  DOUB Y N 92  
EDE C36 H36  SING N N 93  
EDE C37 C38  SING Y N 94  
EDE C37 O40  SING N N 95  
EDE C38 C39  DOUB Y N 96  
EDE C38 H38  SING N N 97  
EDE C39 H39  SING N N 98  
EDE O40 H40  SING N N 99  
EDE O42 H42  SING N N 100 
EDE C45 N46  SING N N 101 
EDE C45 H451 SING N N 102 
EDE C45 H452 SING N N 103 
EDE N46 H461 SING N N 104 
EDE N46 H462 SING N N 105 
EDE C47 O48  DOUB N N 106 
EDE C47 O49  SING N N 107 
EDE O49 H49  SING N N 108 
EDE N50 H501 SING N N 109 
EDE N50 H502 SING N N 110 
EDE O51 H51  SING N N 111 
EDE N54 H54  SING N N 112 
EDE N55 H551 SING N N 113 
EDE N55 H552 SING N N 114 
# 
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 
EDE SMILES           ACDLabs              10.04 O=C(NCCCNCCCCC(=[N@H])N)CNC(=O)CC(O)C(N)CCCC(C(=O)O)NC(=O)C(NC(=O)C(O)CNC(=O)CC(N)c1ccc(O)cc1)CN 
EDE InChI            InChI                1.02b 
;InChI=1/C34H59N11O10/c35-17-25(45-33(53)27(48)18-42-29(49)15-23(37)20-8-10-21(46)11-9-20)32(52)44-24(34(54)55)6-3-5-22(36)26(47)16-30(50)43-19-31(51)41-14-4-13-40-12-2-1-7-28(38)39/h8-11,22-27,40,46-48H,1-7,12-19,35-37H2,(H3,38,39)(H,41,51)(H,42,49)(H,43,50)(H,44,52)(H,45,53)(H,54,55)/t22-,23-,24+,25-,26+,27-/m0/s1/f/h38,41-45,54H,39H2/b38-28+
;
EDE InChIKey         InChI                1.02b WEPSNLBXXUYQJF-IJGDLFSHDF 
EDE SMILES_CANONICAL CACTVS               3.341 NC[C@H](NC(=O)[C@@H](O)CNC(=O)C[C@H](N)c1ccc(O)cc1)C(=O)N[C@H](CCC[C@H](N)[C@H](O)CC(=O)NCC(=O)NCCCNCCCCC(N)=N)C(O)=O 
EDE SMILES           CACTVS               3.341 NC[CH](NC(=O)[CH](O)CNC(=O)C[CH](N)c1ccc(O)cc1)C(=O)N[CH](CCC[CH](N)[CH](O)CC(=O)NCC(=O)NCCCNCCCCC(N)=N)C(O)=O 
EDE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\CCCCNCCCNC(=O)CNC(=O)C[C@H]([C@H](CCC[C@H](C(=O)O)NC(=O)[C@H](CN)NC(=O)[C@H](CNC(=O)C[C@@H](c1ccc(cc1)O)N)O)N)O)/N 
EDE SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(CCCCNCCCNC(=O)CNC(=O)CC(C(CCCC(C(=O)O)NC(=O)C(CN)NC(=O)C(CNC(=O)CC(c1ccc(cc1)O)N)O)N)O)N 
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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 
EDE "SYSTEMATIC NAME" ACDLabs              10.04 
"(2R,6S,7R)-6-amino-2-({3-amino-N-[(2S)-3-{[(3S)-3-amino-3-(4-hydroxyphenyl)propanoyl]amino}-2-hydroxypropanoyl]-L-alanyl}amino)-9-({2-[(3-{[(5E)-5-amino-5-iminopentyl]amino}propyl)amino]-2-oxoethyl}amino)-7-hydroxy-9-oxononanoic acid"          
EDE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"(2R,6S,7R)-6-amino-2-[[(2S)-3-amino-2-[[(2S)-3-[[(3S)-3-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxy-propanoyl]amino]propanoyl]amino]-9-[[2-[3-[(5-amino-5-imino-pentyl)amino]propylamino]-2-oxo-ethyl]amino]-7-hydroxy-9-oxo-nonanoic acid" 
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