data_757
# 
_chem_comp.id                                    757 
_chem_comp.name                                  
"5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]benzene-1,3-dicarboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H45 F2 N5 O12 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-07-03 
_chem_comp.pdbx_modified_date                    2008-12-12 
_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                        881.895 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     757 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3DM6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
757 O11  O11  O 0 1 N N N 11.441 11.820 70.571 4.530   -3.481 -2.658 O11  757 1   
757 C10  C10  C 0 1 N N N 11.676 12.996 70.687 3.981   -2.550 -2.102 C10  757 2   
757 N8   N8   N 0 1 N N N 11.867 13.740 69.615 3.189   -1.717 -2.806 N8   757 3   
757 C7   C7   C 0 1 N N R 11.633 13.190 68.299 2.991   -1.933 -4.241 C7   757 4   
757 C6   C6   C 0 1 Y N N 10.263 13.391 67.768 1.677   -1.328 -4.664 C6   757 5   
757 C5   C5   C 0 1 Y N N 9.751  14.662 67.555 0.870   -1.991 -5.570 C5   757 6   
757 C4   C4   C 0 1 Y N N 8.476  14.826 66.996 -0.335  -1.436 -5.957 C4   757 7   
757 C3   C3   C 0 1 Y N N 7.709  13.707 66.643 -0.734  -0.218 -5.438 C3   757 8   
757 C2   C2   C 0 1 Y N N 8.229  12.428 66.845 0.072   0.444  -4.531 C2   757 9   
757 C1   C1   C 0 1 Y N N 9.504  12.279 67.407 1.275   -0.113 -4.140 C1   757 10  
757 C9   C9   C 0 1 N N N 12.604 13.840 67.307 4.130   -1.272 -5.019 C9   757 11  
757 C12  C12  C 0 1 Y N N 11.727 13.640 72.027 4.176   -2.336 -0.652 C12  757 12  
757 C13  C13  C 0 1 Y N N 10.978 13.151 73.100 4.991   -3.202 0.079  C13  757 13  
757 C14  C14  C 0 1 Y N N 11.015 13.782 74.348 5.175   -3.001 1.439  C14  757 14  
757 N21  N21  N 0 1 N N N 10.268 13.249 75.451 5.991   -3.870 2.168  N21  757 15  
757 C22  C22  C 0 1 N N N 10.783 13.397 76.822 6.632   -3.410 3.403  C22  757 16  
757 S23  S23  S 0 1 N N N 8.974  12.435 75.308 6.235   -5.419 1.637  S23  757 17  
757 O26  O26  O 0 1 N N N 8.323  12.699 74.049 5.076   -5.712 0.868  O26  757 18  
757 C24  C24  C 0 1 N N N 9.334  10.805 75.347 7.696   -5.306 0.567  C24  757 19  
757 O25  O25  O 0 1 N N N 8.092  12.691 76.417 6.535   -6.152 2.816  O25  757 20  
757 C15  C15  C 0 1 Y N N 11.850 14.913 74.495 4.550   -1.939 2.078  C15  757 21  
757 C17  C17  C 0 1 Y N N 12.535 14.760 72.172 3.551   -1.265 -0.015 C17  757 22  
757 C16  C16  C 0 1 Y N N 12.604 15.400 73.408 3.734   -1.070 1.352  C16  757 23  
757 C18  C18  C 0 1 N N N 13.502 16.605 73.463 3.068   0.061  2.033  C18  757 24  
757 O19  O19  O 0 1 N N N 14.303 16.791 74.352 3.231   0.234  3.225  O19  757 25  
757 N29  N29  N 0 1 N N N 13.389 17.452 72.459 2.280   0.900  1.332  N29  757 26  
757 C30  C30  C 0 1 N N S 14.189 18.641 72.353 1.620   2.021  2.007  C30  757 27  
757 C31  C31  C 0 1 N N N 14.764 18.729 70.928 2.578   3.212  2.074  C31  757 28  
757 O32  O32  O 0 1 N N N 14.661 17.513 70.152 2.839   3.688  0.753  O32  757 29  
757 C33  C33  C 0 1 Y N N 15.442 16.390 70.309 3.679   4.750  0.634  C33  757 30  
757 C34  C34  C 0 1 Y N N 16.337 16.229 71.366 3.976   5.264  -0.619 C34  757 31  
757 C35  C35  C 0 1 Y N N 17.105 15.070 71.502 4.830   6.346  -0.738 C35  757 32  
757 F40  F40  F 0 1 N N N 17.955 14.946 72.530 5.120   6.846  -1.959 F40  757 33  
757 C36  C36  C 0 1 Y N N 16.997 14.049 70.581 5.387   6.916  0.393  C36  757 34  
757 C37  C37  C 0 1 Y N N 16.109 14.210 69.533 5.092   6.405  1.645  C37  757 35  
757 F39  F39  F 0 1 N N N 15.984 13.224 68.639 5.636   6.963  2.749  F39  757 36  
757 C38  C38  C 0 1 Y N N 15.341 15.366 69.382 4.234   5.326  1.768  C38  757 37  
757 C41  C41  C 0 1 N N R 13.299 19.827 72.675 0.365   2.419  1.227  C41  757 38  
757 O42  O42  O 0 1 N N N 13.614 20.898 71.793 -0.215  3.583  1.819  O42  757 39  
757 C43  C43  C 0 1 N N N 13.397 20.301 74.135 -0.645  1.270  1.264  C43  757 40  
757 C44  C44  C 0 1 N N N 14.787 20.605 74.685 -1.827  1.613  0.394  C44  757 41  
757 O45  O45  O 0 1 N N N 15.393 19.706 75.259 -1.859  2.671  -0.197 O45  757 42  
757 N46  N46  N 0 1 N N N 15.329 21.833 74.609 -2.849  0.743  0.274  N46  757 43  
757 C47  C47  C 0 1 N N S 16.434 22.168 75.502 -3.999  1.076  -0.571 C47  757 44  
757 C48  C48  C 0 1 N N N 17.042 23.570 75.479 -3.694  0.692  -2.021 C48  757 45  
757 C49  C49  C 0 1 N N N 18.509 23.433 75.102 -2.544  1.555  -2.545 C49  757 46  
757 C50  C50  C 0 1 N N N 16.291 24.577 74.634 -3.296  -0.783 -2.086 C50  757 47  
757 C51  C51  C 0 1 N N N 16.121 22.026 76.958 -5.209  0.315  -0.095 C51  757 48  
757 O52  O52  O 0 1 N N N 15.151 22.576 77.479 -5.071  -0.724 0.516  O52  757 49  
757 N53  N53  N 0 1 N N N 17.047 21.316 77.598 -6.445  0.790  -0.347 N53  757 50  
757 C54  C54  C 0 1 Y N N 17.132 20.992 78.899 -7.564  0.162  0.213  C54  757 51  
757 C59  C59  C 0 1 Y N N 18.080 21.636 79.670 -8.770  0.156  -0.472 C59  757 52  
757 C58  C58  C 0 1 Y N N 18.225 21.299 81.008 -9.888  -0.469 0.083  C58  757 53  
757 C63  C63  C 0 1 N N N 19.275 22.054 81.783 -11.172 -0.475 -0.648 C63  757 54  
757 O64  O64  O 0 1 N N N 18.933 22.930 82.617 -11.255 0.064  -1.733 O64  757 55  
757 O65  O65  O 0 1 N N N 20.493 21.819 81.560 -12.250 -1.079 -0.111 O65  757 56  
757 C55  C55  C 0 1 Y N N 16.344 19.984 79.442 -7.463  -0.458 1.450  C55  757 57  
757 C56  C56  C 0 1 Y N N 16.464 19.635 80.781 -8.576  -1.086 2.011  C56  757 58  
757 C57  C57  C 0 1 Y N N 17.419 20.297 81.569 -9.791  -1.089 1.328  C57  757 59  
757 C60  C60  C 0 1 N N N 15.564 18.536 81.310 -8.467  -1.747 3.329  C60  757 60  
757 O62  O62  O 0 1 N N N 15.988 17.741 82.182 -7.408  -1.744 3.923  O62  757 61  
757 O61  O61  O 0 1 N N N 14.396 18.374 80.871 -9.542  -2.352 3.870  O61  757 62  
757 HN8  HN8  H 0 1 N N N 12.174 14.687 69.713 2.751   -0.974 -2.362 HN8  757 63  
757 H7   H7   H 0 1 N N N 11.781 12.106 68.408 2.982   -3.003 -4.450 H7   757 64  
757 H5   H5   H 0 1 N N N 10.337 15.529 67.821 1.182   -2.942 -5.976 H5   757 65  
757 H4   H4   H 0 1 N N N 8.083  15.819 66.837 -0.965  -1.953 -6.666 H4   757 66  
757 H3   H3   H 0 1 N N N 6.724  13.834 66.218 -1.676  0.216  -5.741 H3   757 67  
757 H2   H2   H 0 1 N N N 7.652  11.558 66.570 -0.240  1.395  -4.125 H2   757 68  
757 H1   H1   H 0 1 N N N 9.904  11.288 67.563 1.903   0.402  -3.429 H1   757 69  
757 H9   H9   H 0 1 N N N 12.096 13.996 66.344 3.983   -1.432 -6.087 H9   757 70  
757 H9A  H9A  H 0 1 N N N 12.940 14.809 67.705 4.139   -0.202 -4.811 H9A  757 71  
757 H9B  H9B  H 0 1 N N N 13.473 13.182 67.160 5.081   -1.709 -4.714 H9B  757 72  
757 H13  H13  H 0 1 N N N 10.362 12.274 72.964 5.479   -4.029 -0.415 H13  757 73  
757 H22  H22  H 0 1 N N N 11.882 13.434 76.799 5.975   -3.609 4.249  H22  757 74  
757 H22A H22A H 0 0 N N N 10.394 14.327 77.261 7.575   -3.939 3.542  H22A 757 75  
757 H22B H22B H 0 0 N N N 10.458 12.540 77.430 6.823   -2.339 3.336  H22B 757 76  
757 H24  H24  H 0 1 N N N 9.413  10.422 74.319 8.542   -4.937 1.147  H24  757 77  
757 H24A H24A H 0 0 N N N 10.290 10.653 75.869 7.931   -6.293 0.169  H24A 757 78  
757 H24B H24B H 0 0 N N N 8.536  10.266 75.878 7.492   -4.621 -0.255 H24B 757 79  
757 H15  H15  H 0 1 N N N 11.911 15.410 75.452 4.695   -1.786 3.137  H15  757 80  
757 H17  H17  H 0 1 N N N 13.105 15.132 71.334 2.924   -0.591 -0.579 H17  757 81  
757 HN29 HN29 H 0 0 N N N 12.719 17.259 71.742 2.149   0.762  0.381  HN29 757 82  
757 H30  H30  H 0 1 N N N 15.035 18.629 73.056 1.339   1.722  3.017  H30  757 83  
757 H31  H31  H 0 1 N N N 14.211 19.515 70.393 2.126   4.009  2.665  H31  757 84  
757 H31A H31A H 0 0 N N N 15.838 18.937 71.039 3.513   2.900  2.540  H31A 757 85  
757 H34  H34  H 0 1 N N N 16.439 17.018 72.096 3.542   4.819  -1.502 H34  757 86  
757 H36  H36  H 0 1 N N N 17.588 13.150 70.675 6.054   7.761  0.299  H36  757 87  
757 H38  H38  H 0 1 N N N 14.668 15.462 68.543 4.000   4.930  2.745  H38  757 88  
757 H41  H41  H 0 1 N N N 12.260 19.494 72.535 0.634   2.634  0.192  H41  757 89  
757 HO42 HO42 H 0 0 N N N 13.684 21.706 72.288 -0.413  3.487  2.761  HO42 757 90  
757 H43  H43  H 0 1 N N N 12.814 21.231 74.209 -0.173  0.360  0.893  H43  757 91  
757 H43A H43A H 0 0 N N N 13.032 19.454 74.735 -0.980  1.115  2.289  H43A 757 92  
757 HN46 HN46 H 0 0 N N N 14.982 22.504 73.954 -2.824  -0.104 0.746  HN46 757 93  
757 H47  H47  H 0 1 N N N 17.135 21.436 75.075 -4.195  2.146  -0.512 H47  757 94  
757 H48  H48  H 0 1 N N N 16.952 24.005 76.485 -4.580  0.857  -2.634 H48  757 95  
757 H49  H49  H 0 1 N N N 18.605 23.400 74.007 -1.630  1.310  -2.004 H49  757 96  
757 H49A H49A H 0 0 N N N 19.070 24.295 75.493 -2.400  1.361  -3.608 H49A 757 97  
757 H49B H49B H 0 0 N N N 18.913 22.505 75.533 -2.783  2.608  -2.397 H49B 757 98  
757 H50  H50  H 0 1 N N N 16.109 25.488 75.223 -4.115  -1.398 -1.712 H50  757 99  
757 H50A H50A H 0 0 N N N 16.889 24.829 73.746 -3.079  -1.056 -3.118 H50A 757 100 
757 H50B H50B H 0 0 N N N 15.329 24.146 74.319 -2.409  -0.948 -1.472 H50B 757 101 
757 HN53 HN53 H 0 0 N N N 17.791 20.972 77.025 -6.560  1.567  -0.917 HN53 757 102 
757 H59  H59  H 0 1 N N N 18.706 22.399 79.233 -8.844  0.636  -1.437 H59  757 103 
757 HO65 HO65 H 0 0 N N N 21.030 22.387 82.101 -13.068 -1.057 -0.627 HO65 757 104 
757 H55  H55  H 0 1 N N N 15.631 19.467 78.817 -6.521  -0.456 1.979  H55  757 105 
757 H57  H57  H 0 1 N N N 17.534 20.034 82.610 -10.654 -1.573 1.760  H57  757 106 
757 HO61 HO61 H 0 0 N N N 13.997 17.626 81.299 -9.422  -2.770 4.733  HO61 757 107 
# 
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 
757 O11 C10  DOUB N N 1   
757 C10 N8   SING N N 2   
757 C10 C12  SING N N 3   
757 N8  C7   SING N N 4   
757 C7  C6   SING N N 5   
757 C7  C9   SING N N 6   
757 C6  C5   DOUB N N 7   
757 C6  C1   SING N N 8   
757 C5  C4   SING Y N 9   
757 C4  C3   DOUB Y N 10  
757 C3  C2   SING Y N 11  
757 C2  C1   DOUB N N 12  
757 C12 C13  DOUB Y N 13  
757 C12 C17  SING N N 14  
757 C13 C14  SING Y N 15  
757 C14 N21  SING N N 16  
757 C14 C15  DOUB Y N 17  
757 N21 C22  SING N N 18  
757 N21 S23  SING N N 19  
757 S23 O26  DOUB N N 20  
757 S23 C24  SING N N 21  
757 S23 O25  DOUB N N 22  
757 C15 C16  SING Y N 23  
757 C17 C16  DOUB Y N 24  
757 C16 C18  SING Y N 25  
757 C18 O19  DOUB N N 26  
757 C18 N29  SING N N 27  
757 N29 C30  SING Y N 28  
757 C30 C31  SING N N 29  
757 C30 C41  SING N N 30  
757 C31 O32  SING N N 31  
757 O32 C33  SING N N 32  
757 C33 C34  DOUB N N 33  
757 C33 C38  SING N N 34  
757 C34 C35  SING N N 35  
757 C35 F40  SING N N 36  
757 C35 C36  DOUB N N 37  
757 C36 C37  SING N N 38  
757 C37 F39  SING N N 39  
757 C37 C38  DOUB Y N 40  
757 C41 O42  SING N N 41  
757 C41 C43  SING Y N 42  
757 C43 C44  SING N N 43  
757 C44 O45  DOUB N N 44  
757 C44 N46  SING N N 45  
757 N46 C47  SING N N 46  
757 C47 C48  SING N N 47  
757 C47 C51  SING N N 48  
757 C48 C49  SING N N 49  
757 C48 C50  SING N N 50  
757 C51 O52  DOUB N N 51  
757 C51 N53  SING N N 52  
757 N53 C54  SING N N 53  
757 C54 C59  DOUB N N 54  
757 C54 C55  SING N N 55  
757 C59 C58  SING Y N 56  
757 C58 C63  SING Y N 57  
757 C58 C57  DOUB Y N 58  
757 C63 O64  DOUB N N 59  
757 C63 O65  SING N N 60  
757 C55 C56  DOUB Y N 61  
757 C56 C57  SING Y N 62  
757 C56 C60  SING N N 63  
757 C60 O62  DOUB N N 64  
757 C60 O61  SING Y N 65  
757 N8  HN8  SING N N 66  
757 C7  H7   SING N N 67  
757 C5  H5   SING N N 68  
757 C4  H4   SING N N 69  
757 C3  H3   SING N N 70  
757 C2  H2   SING N N 71  
757 C1  H1   SING N N 72  
757 C9  H9   SING N N 73  
757 C9  H9A  SING N N 74  
757 C9  H9B  SING N N 75  
757 C13 H13  SING N N 76  
757 C22 H22  SING N N 77  
757 C22 H22A SING N N 78  
757 C22 H22B SING N N 79  
757 C24 H24  SING N N 80  
757 C24 H24A SING N N 81  
757 C24 H24B SING N N 82  
757 C15 H15  SING N N 83  
757 C17 H17  SING N N 84  
757 N29 HN29 SING N N 85  
757 C30 H30  SING N N 86  
757 C31 H31  SING N N 87  
757 C31 H31A SING N N 88  
757 C34 H34  SING N N 89  
757 C36 H36  SING N N 90  
757 C38 H38  SING N N 91  
757 C41 H41  SING N N 92  
757 O42 HO42 SING N N 93  
757 C43 H43  SING Y N 94  
757 C43 H43A SING Y N 95  
757 N46 HN46 SING Y N 96  
757 C47 H47  SING N N 97  
757 C48 H48  SING N N 98  
757 C49 H49  SING Y N 99  
757 C49 H49A SING N N 100 
757 C49 H49B SING N N 101 
757 C50 H50  SING N N 102 
757 C50 H50A SING Y N 103 
757 C50 H50B SING N N 104 
757 N53 HN53 SING Y N 105 
757 C59 H59  SING N N 106 
757 O65 HO65 SING N N 107 
757 C55 H55  SING N N 108 
757 C57 H57  SING N N 109 
757 O61 HO61 SING N N 110 
# 
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 
757 SMILES           ACDLabs              10.04 O=C(O)c1cc(cc(C(=O)O)c1)NC(=O)C(NC(=O)CC(O)C(NC(=O)c3cc(N(C)S(=O)(=O)C)cc(C(=O)NC(c2ccccc2)C)c3)COc4cc(F)cc(F)c4)C(C)C 
757 InChI            InChI                1.02b 
;InChI=1/C42H45F2N5O12S/c1-22(2)37(40(54)46-31-13-27(41(55)56)12-28(14-31)42(57)58)48-36(51)20-35(50)34(21-61-33-18-29(43)17-30(44)19-33)47-39(53)26-11-25(15-32(16-26)49(4)62(5,59)60)38(52)45-23(3)24-9-7-6-8-10-24/h6-19,22-23,34-35,37,50H,20-21H2,1-5H3,(H,45,52)(H,46,54)(H,47,53)(H,48,51)(H,55,56)(H,57,58)/t23-,34+,35-,37+/m1/s1/f/h45-48,55,57H
;
757 InChIKey         InChI                1.02b XYKCBRCSBVZGIL-BCQMAVPDDJ 
757 SMILES_CANONICAL CACTVS               3.341 CC(C)[C@H](NC(=O)C[C@@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O)=O)C(=O)Nc4cc(cc(c4)C(O)=O)C(O)=O 
757 SMILES           CACTVS               3.341 CC(C)[CH](NC(=O)C[CH](O)[CH](COc1cc(F)cc(F)c1)NC(=O)c2cc(cc(c2)C(=O)N[CH](C)c3ccccc3)N(C)[S](C)(=O)=O)C(=O)Nc4cc(cc(c4)C(O)=O)C(O)=O 
757 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O)NC(=O)C[C@H]([C@H](COc2cc(cc(c2)F)F)NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)N[C@H](C)c4ccccc4)O 
757 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O)NC(=O)CC(C(COc2cc(cc(c2)F)F)NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)NC(C)c4ccccc4)O 
# 
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 
757 "SYSTEMATIC NAME" ACDLabs              10.04 
"5-{[(2S)-2-{[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-{[(3-[methyl(methylsulfonyl)amino]-5-{[(1R)-1-phenylethyl]carbamoyl}phenyl)carbonyl]amino}pentanoyl]amino}-3-methylbutanoyl]amino}benzene-1,3-dicarboxylic acid (non-preferred name)" 
757 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]benzene-1,3-dicarboxylic acid"                       
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