data_MS3
# 
_chem_comp.id                                    MS3 
_chem_comp.name                                  N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[VALINYL-AMINOMETHANYL-PYRIDINE] 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H52 N6 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "INHIBITOR MSA367" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-03-13 
_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                        768.898 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MS3 
_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        1EC3 
_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 
MS3 C01  C01  C 0 1 Y N N 16.258 22.069 9.020  0.972   -4.267 -2.336 C01  MS3 1   
MS3 C02  C02  C 0 1 Y N N 17.204 20.962 8.878  1.981   -4.661 -3.196 C02  MS3 2   
MS3 C03  C03  C 0 1 Y N N 16.914 19.704 9.581  1.699   -5.510 -4.250 C03  MS3 3   
MS3 C04  C04  C 0 1 Y N N 15.716 19.577 10.394 0.408   -5.966 -4.444 C04  MS3 4   
MS3 C05  C05  C 0 1 Y N N 14.777 20.680 10.538 -0.600  -5.573 -3.584 C05  MS3 5   
MS3 C06  C06  C 0 1 Y N N 15.037 21.942 9.850  -0.317  -4.727 -2.528 C06  MS3 6   
MS3 C07  C07  C 0 1 Y N N 10.410 23.813 2.245  -0.943  4.284  -2.310 C07  MS3 7   
MS3 C08  C08  C 0 1 Y N N 9.404  22.820 2.631  -1.958  4.708  -3.147 C08  MS3 8   
MS3 C09  C09  C 0 1 Y N N 8.021  23.135 2.504  -1.676  5.563  -4.196 C09  MS3 9   
MS3 C10  C10  C 0 1 Y N N 7.630  24.442 1.992  -0.380  5.994  -4.408 C10  MS3 10  
MS3 C11  C11  C 0 1 Y N N 8.619  25.444 1.605  0.635   5.570  -3.570 C11  MS3 11  
MS3 C12  C12  C 0 1 Y N N 10.023 25.114 1.739  0.352   4.718  -2.518 C12  MS3 12  
MS3 C13  C13  C 0 1 N N N 11.845 23.450 2.408  -1.250  3.352  -1.166 C13  MS3 13  
MS3 O14  O14  O 0 1 N N N 12.125 23.150 3.797  -1.127  1.999  -1.608 O14  MS3 14  
MS3 C15  C15  C 0 1 N N R 12.208 24.323 4.682  -1.536  1.169  -0.518 C15  MS3 15  
MS3 C16  C16  C 0 1 N N R 13.331 24.143 5.668  -0.754  -0.145 -0.556 C16  MS3 16  
MS3 C17  C17  C 0 1 N N R 14.655 23.825 5.006  0.747   0.154  -0.554 C17  MS3 17  
MS3 C18  C18  C 0 1 N N R 15.592 23.081 5.963  1.529   -1.161 -0.519 C18  MS3 18  
MS3 C19  C19  C 0 1 N N N 15.457 21.549 5.782  3.003   -0.872 -0.631 C19  MS3 19  
MS3 O20  O20  O 0 1 N N N 14.440 20.942 6.109  3.624   -1.251 -1.602 O20  MS3 20  
MS3 N21  N21  N 0 1 N N N 16.582 20.929 5.232  3.633   -0.192 0.348  N21  MS3 21  
MS3 C22  C22  C 0 1 N N S 16.761 19.505 4.945  5.066   0.089  0.239  C22  MS3 22  
MS3 C23  C23  C 0 1 N N N 16.535 19.142 3.409  5.275   1.365  -0.580 C23  MS3 23  
MS3 C24  C24  C 0 1 N N N 16.732 17.634 3.059  4.788   1.137  -2.012 C24  MS3 24  
MS3 C25  C25  C 0 1 N N N 15.119 19.496 2.927  4.484   2.512  0.052  C25  MS3 25  
MS3 C26  C26  C 0 1 N N N 18.186 19.163 5.422  5.647   0.277  1.617  C26  MS3 26  
MS3 O27  O27  O 0 1 N N N 19.153 19.758 4.957  4.922   0.552  2.549  O27  MS3 27  
MS3 N28  N28  N 0 1 N N N 18.268 18.163 6.379  6.973   0.138  1.814  N28  MS3 28  
MS3 C29  C29  C 0 1 N N N 19.763 17.743 6.921  7.552   0.421  3.129  C29  MS3 29  
MS3 O30  O30  O 0 1 N N N 15.383 23.453 7.389  1.121   -1.987 -1.612 O30  MS3 30  
MS3 C31  C31  C 0 1 N N N 16.499 23.329 8.330  1.280   -3.342 -1.188 C31  MS3 31  
MS3 O32  O32  O 0 1 N N N 15.181 25.070 4.525  1.076   0.934  0.597  O32  MS3 32  
MS3 O33  O33  O 0 1 N N N 13.449 25.319 6.562  -1.085  -0.930 0.591  O33  MS3 33  
MS3 C34  C34  C 0 1 N N N 10.983 24.483 5.514  -3.010  0.880  -0.632 C34  MS3 34  
MS3 O35  O35  O 0 1 N N N 10.545 23.513 6.167  -3.630  1.262  -1.602 O35  MS3 35  
MS3 N36  N36  N 0 1 N N N 10.391 25.735 5.515  -3.640  0.197  0.345  N36  MS3 36  
MS3 C37  C37  C 0 1 N N S 9.176  26.073 6.296  -5.074  -0.084 0.234  C37  MS3 37  
MS3 C38  C38  C 0 1 N N N 9.493  26.871 7.647  -5.282  -1.356 -0.589 C38  MS3 38  
MS3 C39  C39  C 0 1 N N N 8.221  27.219 8.492  -4.760  -1.136 -2.010 C39  MS3 39  
MS3 C40  C40  C 0 1 N N N 10.496 26.138 8.553  -4.521  -2.514 0.060  C40  MS3 40  
MS3 C41  C41  C 0 1 N N N 8.283  26.913 5.382  -5.656  -0.275 1.611  C41  MS3 41  
MS3 O42  O42  O 0 1 N N N 8.704  27.959 4.954  -4.930  -0.546 2.544  O42  MS3 42  
MS3 N43  N43  N 0 1 N N N 7.043  26.381 5.124  -6.983  -0.145 1.805  N43  MS3 43  
MS3 C44  C44  C 0 1 N N N 6.061  27.057 4.270  -7.563  -0.439 3.118  C44  MS3 44  
MS3 C45  C45  C 0 1 Y N N 4.980  26.107 3.794  -9.053  -0.217 3.070  C45  MS3 45  
MS3 C46  C46  C 0 1 Y N N 4.559  26.122 2.413  -9.896  -1.285 2.823  C46  MS3 46  
MS3 C47  C47  C 0 1 Y N N 3.506  25.175 2.004  -11.264 -1.069 2.781  C47  MS3 47  
MS3 C48  C48  C 0 1 Y N N 2.893  24.238 2.963  -11.737 0.217  2.990  C48  MS3 48  
MS3 C49  C49  C 0 1 Y N N 3.402  24.320 4.331  -10.834 1.235  3.232  C49  MS3 49  
MS3 N50  N50  N 0 1 Y N N 4.405  25.222 4.719  -9.538  0.993  3.269  N50  MS3 50  
MS3 C51  C51  C 0 1 Y N N 19.998 18.034 8.420  9.041   0.191  3.083  C51  MS3 51  
MS3 C52  C52  C 0 1 Y N N 20.481 19.314 8.835  9.890   1.255  2.844  C52  MS3 52  
MS3 C53  C53  C 0 1 Y N N 20.698 19.582 10.245 11.257  1.033  2.804  C53  MS3 53  
MS3 C54  C54  C 0 1 Y N N 20.422 18.551 11.198 11.722  -0.258 3.007  C54  MS3 54  
MS3 C55  C55  C 0 1 Y N N 19.938 17.279 10.738 10.813  -1.272 3.241  C55  MS3 55  
MS3 N56  N56  N 0 1 Y N N 19.739 17.049 9.378  9.519   -1.023 3.277  N56  MS3 56  
MS3 H2   H2   H 0 1 N N N 18.092 21.066 8.272  2.989   -4.306 -3.044 H2   MS3 57  
MS3 H3   H3   H 0 1 N N N 17.595 18.870 9.493  2.487   -5.818 -4.921 H3   MS3 58  
MS3 H4   H4   H 0 1 N N N 15.518 18.645 10.902 0.187   -6.628 -5.268 H4   MS3 59  
MS3 H5   H5   H 0 1 N N N 13.894 20.566 11.149 -1.609  -5.928 -3.736 H5   MS3 60  
MS3 H6   H6   H 0 1 N N N 14.350 22.770 9.945  -1.105  -4.420 -1.856 H6   MS3 61  
MS3 H8   H8   H 0 1 N N N 9.709  21.856 3.009  -2.971  4.372  -2.981 H8   MS3 62  
MS3 H9   H9   H 0 1 N N N 7.269  22.412 2.784  -2.469  5.894  -4.851 H9   MS3 63  
MS3 H10  H10  H 0 1 N N N 6.580  24.676 1.896  -0.160  6.661  -5.228 H10  MS3 64  
MS3 H11  H11  H 0 1 N N N 8.311  26.408 1.228  1.648   5.906  -3.736 H11  MS3 65  
MS3 H12  H12  H 0 1 N N N 10.778 25.835 1.463  1.145   4.387  -1.864 H12  MS3 66  
MS3 H131 1H13 H 0 0 N N N 12.471 24.296 2.088  -2.267  3.529  -0.816 H131 MS3 67  
MS3 H132 2H13 H 0 0 N N N 12.069 22.566 1.793  -0.549  3.533  -0.351 H132 MS3 68  
MS3 H15  H15  H 0 1 N N N 12.351 25.193 4.024  -1.337  1.683  0.423  H15  MS3 69  
MS3 H16  H16  H 0 1 N N N 13.071 23.265 6.278  -1.013  -0.696 -1.460 H16  MS3 70  
MS3 H17  H17  H 0 1 N N N 14.534 23.134 4.159  1.008   0.708  -1.455 H17  MS3 71  
MS3 H18  H18  H 0 1 N N N 16.614 23.390 5.699  1.330   -1.677 0.420  H18  MS3 72  
MS3 H21  H21  H 0 1 N N N 17.353 21.526 5.009  3.136   0.111  1.124  H21  MS3 73  
MS3 H22  H22  H 0 1 N N N 16.003 18.905 5.470  5.564   -0.745 -0.255 H22  MS3 74  
MS3 H23  H23  H 0 1 N N N 17.307 19.743 2.906  6.335   1.619  -0.593 H23  MS3 75  
MS3 H241 1H24 H 0 0 N N N 15.887 17.052 3.456  5.048   1.999  -2.626 H241 MS3 76  
MS3 H242 2H24 H 0 0 N N N 17.669 17.273 3.508  5.262   0.244  -2.419 H242 MS3 77  
MS3 H243 3H24 H 0 0 N N N 16.778 17.514 1.967  3.705   1.005  -2.011 H243 MS3 78  
MS3 H251 1H25 H 0 0 N N N 14.753 18.706 2.255  3.424   2.258  0.065  H251 MS3 79  
MS3 H252 2H25 H 0 0 N N N 15.144 20.454 2.388  4.831   2.674  1.072  H252 MS3 80  
MS3 H253 3H25 H 0 0 N N N 14.447 19.581 3.793  4.633   3.420  -0.532 H253 MS3 81  
MS3 H28  H28  H 0 1 N N N 17.446 17.712 6.728  7.544   -0.149 1.084  H28  MS3 82  
MS3 H291 1H29 H 0 0 N N N 20.488 18.352 6.361  7.353   1.459  3.398  H291 MS3 83  
MS3 H292 2H29 H 0 0 N N N 19.889 16.662 6.762  7.105   -0.239 3.873  H292 MS3 84  
MS3 H311 1H31 H 0 0 N N N 17.475 23.345 7.822  2.306   -3.501 -0.857 H311 MS3 85  
MS3 H312 2H31 H 0 0 N N N 16.517 24.171 9.037  0.597   -3.547 -0.363 H312 MS3 86  
MS3 H32  H32  H 0 1 N N N 15.297 25.668 5.254  0.829   0.408  1.371  H32  MS3 87  
MS3 H33  H33  H 0 1 N N N 13.474 25.029 7.466  -0.840  -0.407 1.367  H33  MS3 88  
MS3 H36  H36  H 0 1 N N N 10.807 26.453 4.957  -3.145  -0.108 1.120  H36  MS3 89  
MS3 H37  H37  H 0 1 N N N 8.684  25.142 6.614  -5.571  0.753  -0.258 H37  MS3 90  
MS3 H38  H38  H 0 1 N N N 9.940  27.811 7.291  -6.345  -1.596 -0.626 H38  MS3 91  
MS3 H391 1H39 H 0 0 N N N 7.470  26.425 8.368  -3.680  -0.986 -1.982 H391 MS3 92  
MS3 H392 2H39 H 0 0 N N N 7.803  28.176 8.147  -4.990  -2.008 -2.622 H392 MS3 93  
MS3 H393 3H39 H 0 0 N N N 8.497  27.301 9.554  -5.237  -0.255 -2.440 H393 MS3 94  
MS3 H401 1H40 H 0 0 N N N 10.070 25.174 8.867  -4.893  -2.671 1.072  H401 MS3 95  
MS3 H402 2H40 H 0 0 N N N 10.705 26.753 9.441  -4.669  -3.421 -0.527 H402 MS3 96  
MS3 H403 3H40 H 0 0 N N N 11.431 25.963 8.000  -3.458  -2.275 0.096  H403 MS3 97  
MS3 H43  H43  H 0 1 N N N 6.801  25.501 5.533  -7.554  0.143  1.076  H43  MS3 98  
MS3 H441 1H44 H 0 0 N N N 6.587  27.449 3.387  -7.359  -1.477 3.381  H441 MS3 99  
MS3 H442 2H44 H 0 0 N N N 5.590  27.867 4.847  -7.122  0.219  3.866  H442 MS3 100 
MS3 H46  H46  H 0 1 N N N 5.001  26.805 1.703  -9.492  -2.274 2.664  H46  MS3 101 
MS3 H47  H47  H 0 1 N N N 3.175  25.167 0.976  -11.947 -1.885 2.589  H47  MS3 102 
MS3 H48  H48  H 0 1 N N N 2.121  23.539 2.675  -12.797 0.421  2.965  H48  MS3 103 
MS3 H49  H49  H 0 1 N N N 2.988  23.657 5.076  -11.194 2.240  3.396  H49  MS3 104 
MS3 H52  H52  H 0 1 N N N 20.684 20.080 8.101  9.492   2.248  2.690  H52  MS3 105 
MS3 H53  H53  H 0 1 N N N 21.062 20.545 10.570 11.945  1.845  2.619  H53  MS3 106 
MS3 H54  H54  H 0 1 N N N 20.576 18.727 12.252 12.782  -0.468 2.983  H54  MS3 107 
MS3 H55  H55  H 0 1 N N N 19.727 16.496 11.451 11.167  -2.280 3.400  H55  MS3 108 
# 
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 
MS3 C01 C02  DOUB Y N 1   
MS3 C01 C06  SING Y N 2   
MS3 C01 C31  SING N N 3   
MS3 C02 C03  SING Y N 4   
MS3 C02 H2   SING N N 5   
MS3 C03 C04  DOUB Y N 6   
MS3 C03 H3   SING N N 7   
MS3 C04 C05  SING Y N 8   
MS3 C04 H4   SING N N 9   
MS3 C05 C06  DOUB Y N 10  
MS3 C05 H5   SING N N 11  
MS3 C06 H6   SING N N 12  
MS3 C07 C08  DOUB Y N 13  
MS3 C07 C12  SING Y N 14  
MS3 C07 C13  SING N N 15  
MS3 C08 C09  SING Y N 16  
MS3 C08 H8   SING N N 17  
MS3 C09 C10  DOUB Y N 18  
MS3 C09 H9   SING N N 19  
MS3 C10 C11  SING Y N 20  
MS3 C10 H10  SING N N 21  
MS3 C11 C12  DOUB Y N 22  
MS3 C11 H11  SING N N 23  
MS3 C12 H12  SING N N 24  
MS3 C13 O14  SING N N 25  
MS3 C13 H131 SING N N 26  
MS3 C13 H132 SING N N 27  
MS3 O14 C15  SING N N 28  
MS3 C15 C16  SING N N 29  
MS3 C15 C34  SING N N 30  
MS3 C15 H15  SING N N 31  
MS3 C16 C17  SING N N 32  
MS3 C16 O33  SING N N 33  
MS3 C16 H16  SING N N 34  
MS3 C17 C18  SING N N 35  
MS3 C17 O32  SING N N 36  
MS3 C17 H17  SING N N 37  
MS3 C18 C19  SING N N 38  
MS3 C18 O30  SING N N 39  
MS3 C18 H18  SING N N 40  
MS3 C19 O20  DOUB N N 41  
MS3 C19 N21  SING N N 42  
MS3 N21 C22  SING N N 43  
MS3 N21 H21  SING N N 44  
MS3 C22 C23  SING N N 45  
MS3 C22 C26  SING N N 46  
MS3 C22 H22  SING N N 47  
MS3 C23 C24  SING N N 48  
MS3 C23 C25  SING N N 49  
MS3 C23 H23  SING N N 50  
MS3 C24 H241 SING N N 51  
MS3 C24 H242 SING N N 52  
MS3 C24 H243 SING N N 53  
MS3 C25 H251 SING N N 54  
MS3 C25 H252 SING N N 55  
MS3 C25 H253 SING N N 56  
MS3 C26 O27  DOUB N N 57  
MS3 C26 N28  SING N N 58  
MS3 N28 C29  SING N N 59  
MS3 N28 H28  SING N N 60  
MS3 C29 C51  SING N N 61  
MS3 C29 H291 SING N N 62  
MS3 C29 H292 SING N N 63  
MS3 O30 C31  SING N N 64  
MS3 C31 H311 SING N N 65  
MS3 C31 H312 SING N N 66  
MS3 O32 H32  SING N N 67  
MS3 O33 H33  SING N N 68  
MS3 C34 O35  DOUB N N 69  
MS3 C34 N36  SING N N 70  
MS3 N36 C37  SING N N 71  
MS3 N36 H36  SING N N 72  
MS3 C37 C38  SING N N 73  
MS3 C37 C41  SING N N 74  
MS3 C37 H37  SING N N 75  
MS3 C38 C39  SING N N 76  
MS3 C38 C40  SING N N 77  
MS3 C38 H38  SING N N 78  
MS3 C39 H391 SING N N 79  
MS3 C39 H392 SING N N 80  
MS3 C39 H393 SING N N 81  
MS3 C40 H401 SING N N 82  
MS3 C40 H402 SING N N 83  
MS3 C40 H403 SING N N 84  
MS3 C41 O42  DOUB N N 85  
MS3 C41 N43  SING N N 86  
MS3 N43 C44  SING N N 87  
MS3 N43 H43  SING N N 88  
MS3 C44 C45  SING N N 89  
MS3 C44 H441 SING N N 90  
MS3 C44 H442 SING N N 91  
MS3 C45 C46  DOUB Y N 92  
MS3 C45 N50  SING Y N 93  
MS3 C46 C47  SING Y N 94  
MS3 C46 H46  SING N N 95  
MS3 C47 C48  DOUB Y N 96  
MS3 C47 H47  SING N N 97  
MS3 C48 C49  SING Y N 98  
MS3 C48 H48  SING N N 99  
MS3 C49 N50  DOUB Y N 100 
MS3 C49 H49  SING N N 101 
MS3 C51 C52  DOUB Y N 102 
MS3 C51 N56  SING Y N 103 
MS3 C52 C53  SING Y N 104 
MS3 C52 H52  SING N N 105 
MS3 C53 C54  DOUB Y N 106 
MS3 C53 H53  SING N N 107 
MS3 C54 C55  SING Y N 108 
MS3 C54 H54  SING N N 109 
MS3 C55 N56  DOUB Y N 110 
MS3 C55 H55  SING N N 111 
# 
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 
MS3 SMILES           ACDLabs              10.04 O=C(NCc1ncccc1)C(NC(=O)C(OCc2ccccc2)C(O)C(O)C(OCc3ccccc3)C(=O)NC(C(=O)NCc4ncccc4)C(C)C)C(C)C 
MS3 InChI            InChI                1.02b 
;InChI=1/C42H52N6O8/c1-27(2)33(39(51)45-23-31-19-11-13-21-43-31)47-41(53)37(55-25-29-15-7-5-8-16-29)35(49)36(50)38(56-26-30-17-9-6-10-18-30)42(54)48-34(28(3)4)40(52)46-24-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1/f/h45-48H
;
MS3 InChIKey         InChI                1.02b SVFLQOLSPWURCD-NSLWEMJTDN 
MS3 SMILES_CANONICAL CACTVS               3.341 CC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)NCc3ccccn3)C(=O)NCc4ccccn4 
MS3 SMILES           CACTVS               3.341 CC(C)[CH](NC(=O)[CH](OCc1ccccc1)[CH](O)[CH](O)[CH](OCc2ccccc2)C(=O)N[CH](C(C)C)C(=O)NCc3ccccn3)C(=O)NCc4ccccn4 
MS3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(=O)NCc1ccccn1)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)NCc2ccccn2)OCc3ccccc3)O)O)OCc4ccccc4 
MS3 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)NCc1ccccn1)NC(=O)C(C(C(C(C(=O)NC(C(C)C)C(=O)NCc2ccccn2)OCc3ccccc3)O)O)OCc4ccccc4 
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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 
MS3 "SYSTEMATIC NAME" ACDLabs              10.04 
;(2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N'-bis{(1S)-2-methyl-1-[(pyridin-2-ylmethyl)carbamoyl]propyl}hexanediamide (non-preferred name)
;
MS3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide"              
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