data_ED1
# 
_chem_comp.id                                    ED1 
_chem_comp.name                                  
;3-{2'-[{[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl}(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)sulfamoyl]biphenyl-3-yl}propanoic acid
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H48 N6 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-08-11 
_chem_comp.pdbx_modified_date                    2009-03-06 
_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                        740.911 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ED1 
_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        3E34 
_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 
ED1 NAE  NAE  N 0 1 N N N 96.790  15.411 27.841 -6.738  -5.368 0.745  NAE  ED1 1   
ED1 CAK  CAK  C 0 1 N N N 97.765  15.836 28.311 -5.680  -4.958 0.685  CAK  ED1 2   
ED1 CBN  CBN  C 0 1 Y N N 98.811  16.412 28.806 -4.346  -4.443 0.609  CBN  ED1 3   
ED1 CAQ  CAQ  C 0 1 Y N N 98.663  17.238 29.918 -4.058  -3.369 -0.239 CAQ  ED1 4   
ED1 CAU  CAU  C 0 1 Y N N 99.768  17.885 30.456 -2.775  -2.875 -0.309 CAU  ED1 5   
ED1 CAR  CAR  C 0 1 Y N N 100.068 16.256 28.220 -3.331  -5.008 1.386  CAR  ED1 6   
ED1 CAV  CAV  C 0 1 Y N N 101.179 16.914 28.747 -2.050  -4.510 1.310  CAV  ED1 7   
ED1 CBQ  CBQ  C 0 1 Y N N 101.032 17.717 29.885 -1.766  -3.444 0.462  CBQ  ED1 8   
ED1 NBW  NBW  N 0 1 N N N 102.158 18.412 30.411 -0.469  -2.942 0.388  NBW  ED1 9   
ED1 CBH  CBH  C 0 1 N N N 103.468 17.818 30.075 0.608   -3.583 1.145  CBH  ED1 10  
ED1 CBR  CBR  C 0 1 Y N N 103.998 18.653 28.916 1.335   -4.560 0.257  CBR  ED1 11  
ED1 NBY  NBY  N 0 1 Y N N 105.201 18.578 28.316 0.966   -5.851 -0.009 NBY  ED1 12  
ED1 CAA  CAA  C 0 1 N N N 106.315 17.639 28.642 -0.212  -6.545 0.518  CAA  ED1 13  
ED1 CAX  CAX  C 0 1 Y N N 105.253 19.513 27.344 1.890   -6.365 -0.849 CAX  ED1 14  
ED1 NBJ  NBJ  N 0 1 Y N N 104.080 20.194 27.321 2.787   -5.450 -1.095 NBJ  ED1 15  
ED1 CAW  CAW  C 0 1 Y N N 103.282 19.669 28.285 2.468   -4.328 -0.433 CAW  ED1 16  
ED1 CBF  CBF  C 0 1 N N N 102.017 18.985 31.783 -0.183  -1.773 -0.447 CBF  ED1 17  
ED1 CBG  CBG  C 0 1 N N N 102.095 20.477 31.445 -0.293  -0.503 0.399  CBG  ED1 18  
ED1 NBX  NBX  N 0 1 N N N 101.878 21.617 32.390 -0.126  0.672  -0.460 NBX  ED1 19  
ED1 CBI  CBI  C 0 1 N N N 103.081 22.378 32.857 -1.234  1.124  -1.306 CBI  ED1 20  
ED1 CBU  CBU  C 0 1 N N N 104.433 21.723 33.136 -2.133  2.070  -0.508 CBU  ED1 21  
ED1 CBB  CBB  C 0 1 N N N 104.998 21.077 31.874 -2.817  1.293  0.619  CBB  ED1 22  
ED1 CBD  CBD  C 0 1 N N N 106.330 20.376 32.116 -3.689  2.250  1.438  CBD  ED1 23  
ED1 NBV  NBV  N 0 1 N N N 106.420 19.596 33.376 -4.617  2.937  0.530  NBV  ED1 24  
ED1 CBM  CBM  C 0 1 N N N 106.121 18.236 33.206 -5.944  2.924  0.765  CBM  ED1 25  
ED1 OBK  OBK  O 0 1 N N N 105.708 17.450 34.361 -6.783  3.559  -0.076 OBK  ED1 26  
ED1 CBZ  CBZ  C 0 1 N N N 105.208 16.109 34.251 -8.199  3.502  0.239  CBZ  ED1 27  
ED1 CAB  CAB  C 0 1 N N N 104.001 16.126 33.317 -8.660  2.044  0.256  CAB  ED1 28  
ED1 CAD  CAD  C 0 1 N N N 104.790 15.652 35.649 -8.441  4.130  1.613  CAD  ED1 29  
ED1 CAC  CAC  C 0 1 N N N 106.283 15.178 33.686 -8.988  4.274  -0.820 CAC  ED1 30  
ED1 OAG  OAG  O 0 1 N N N 106.246 17.667 32.122 -6.384  2.339  1.735  OAG  ED1 31  
ED1 CBE  CBE  C 0 1 N N N 105.754 20.208 34.564 -4.071  3.641  -0.639 CBE  ED1 32  
ED1 CBC  CBC  C 0 1 N N N 104.348 20.729 34.295 -3.194  2.668  -1.434 CBC  ED1 33  
ED1 SCA  SCA  S 0 1 N N N 100.749 21.541 33.566 1.314   1.489  -0.475 SCA  ED1 34  
ED1 OAI  OAI  O 0 1 N N N 101.325 22.031 35.020 1.007   2.838  -0.802 OAI  ED1 35  
ED1 OAH  OAH  O 0 1 N N N 99.980  20.134 33.697 2.000   1.114  0.711  OAH  ED1 36  
ED1 CBT  CBT  C 0 1 Y N N 99.528  22.396 32.970 2.260   0.855  -1.819 CBT  ED1 37  
ED1 CAT  CAT  C 0 1 Y N N 99.720  22.958 31.709 1.648   0.105  -2.802 CAT  ED1 38  
ED1 CAM  CAM  C 0 1 Y N N 98.771  23.688 30.997 2.389   -0.395 -3.858 CAM  ED1 39  
ED1 CAL  CAL  C 0 1 Y N N 97.510  23.873 31.517 3.747   -0.145 -3.934 CAL  ED1 40  
ED1 CAS  CAS  C 0 1 Y N N 97.322  23.292 32.759 4.370   0.604  -2.957 CAS  ED1 41  
ED1 CBS  CBS  C 0 1 Y N N 98.258  22.543 33.519 3.627   1.114  -1.894 CBS  ED1 42  
ED1 CBP  CBP  C 0 1 Y N N 97.811  22.073 34.774 4.290   1.925  -0.844 CBP  ED1 43  
ED1 CAY  CAY  C 0 1 Y N N 98.514  21.324 35.732 5.323   1.378  -0.085 CAY  ED1 44  
ED1 CAP  CAP  C 0 1 Y N N 96.495  22.415 35.090 3.886   3.239  -0.615 CAP  ED1 45  
ED1 CAN  CAN  C 0 1 Y N N 95.784  22.097 36.224 4.506   3.989  0.363  CAN  ED1 46  
ED1 CAO  CAO  C 0 1 Y N N 96.453  21.372 37.148 5.527   3.439  1.117  CAO  ED1 47  
ED1 CBO  CBO  C 0 1 Y N N 97.756  21.022 36.903 5.936   2.137  0.891  CBO  ED1 48  
ED1 CBA  CBA  C 0 1 N N N 98.099  20.253 38.093 7.053   1.546  1.712  CBA  ED1 49  
ED1 CAZ  CAZ  C 0 1 N N N 99.374  19.648 38.528 8.399   1.918  1.085  CAZ  ED1 50  
ED1 CBL  CBL  C 0 1 N N N 99.443  20.425 39.859 9.517   1.424  1.967  CBL  ED1 51  
ED1 OAF  OAF  O 0 1 N N N 99.371  21.684 39.924 9.266   0.920  3.036  OAF  ED1 52  
ED1 OAJ  OAJ  O 0 1 N N N 99.527  19.784 40.917 10.792  1.545  1.564  OAJ  ED1 53  
ED1 HAQ  HAQ  H 0 1 N N N 97.688  17.375 30.362 -4.841  -2.927 -0.838 HAQ  ED1 54  
ED1 HAU  HAU  H 0 1 N N N 99.649  18.521 31.320 -2.551  -2.046 -0.964 HAU  ED1 55  
ED1 HAR  HAR  H 0 1 N N N 100.181 15.622 27.353 -3.552  -5.835 2.045  HAR  ED1 56  
ED1 HAV  HAV  H 0 1 N N N 102.147 16.805 28.280 -1.266  -4.946 1.911  HAV  ED1 57  
ED1 HBH  HBH  H 0 1 N N N 104.152 17.861 30.936 1.307   -2.824 1.497  HBH  ED1 58  
ED1 HBHA HBHA H 0 0 N N N 103.379 16.755 29.807 0.187   -4.113 2.000  HBHA ED1 59  
ED1 HAA  HAA  H 0 1 N N N 106.880 17.408 27.727 -1.060  -6.377 -0.146 HAA  ED1 60  
ED1 HAAA HAAA H 0 0 N N N 106.985 18.107 29.378 -0.006  -7.613 0.581  HAAA ED1 61  
ED1 HAAB HAAB H 0 0 N N N 105.901 16.710 29.061 -0.446  -6.160 1.510  HAAB ED1 62  
ED1 HAX  HAX  H 0 1 N N N 106.094 19.691 26.690 1.888   -7.368 -1.249 HAX  ED1 63  
ED1 HAW  HAW  H 0 1 N N N 102.275 19.982 28.520 3.026   -3.404 -0.445 HAW  ED1 64  
ED1 HBF  HBF  H 0 1 N N N 101.071 18.705 32.269 0.826   -1.854 -0.851 HBF  ED1 65  
ED1 HBFA HBFA H 0 0 N N N 102.763 18.635 32.511 -0.900  -1.727 -1.267 HBFA ED1 66  
ED1 HBG  HBG  H 0 1 N N N 103.125 20.618 31.086 -1.273  -0.468 0.876  HBG  ED1 67  
ED1 HBGA HBGA H 0 0 N N N 101.202 20.579 30.811 0.483   -0.507 1.164  HBGA ED1 68  
ED1 HBI  HBI  H 0 1 N N N 103.278 23.116 32.065 -0.836  1.648  -2.176 HBI  ED1 69  
ED1 HBIA HBIA H 0 0 N N N 102.771 22.694 33.864 -1.814  0.262  -1.636 HBIA ED1 70  
ED1 HBU  HBU  H 0 1 N N N 105.133 22.514 33.445 -1.529  2.871  -0.082 HBU  ED1 71  
ED1 HBB  HBB  H 0 1 N N N 104.274 20.332 31.512 -3.440  0.507  0.193  HBB  ED1 72  
ED1 HBBA HBBA H 0 0 N N N 105.171 21.877 31.139 -2.060  0.847  1.265  HBBA ED1 73  
ED1 HBD  HBD  H 0 1 N N N 106.494 19.678 31.282 -4.255  1.685  2.179  HBD  ED1 74  
ED1 HBDA HBDA H 0 0 N N N 107.085 21.172 32.194 -3.057  2.983  1.938  HBDA ED1 75  
ED1 HAB  HAB  H 0 1 N N N 103.076 16.130 33.912 -8.098  1.494  1.011  HAB  ED1 76  
ED1 HABA HABA H 0 0 N N N 104.036 17.028 32.689 -9.724  2.001  0.493  HABA ED1 77  
ED1 HABB HABB H 0 0 N N N 104.021 15.232 32.677 -8.488  1.596  -0.723 HABB ED1 78  
ED1 HAD  HAD  H 0 1 N N N 104.690 14.557 35.663 -8.113  5.169  1.601  HAD  ED1 79  
ED1 HADA HADA H 0 0 N N N 105.554 15.959 36.379 -9.505  4.088  1.850  HADA ED1 80  
ED1 HADB HADB H 0 0 N N N 103.826 16.112 35.912 -7.879  3.580  2.368  HADB ED1 81  
ED1 HAC  HAC  H 0 1 N N N 106.059 14.955 32.633 -8.816  3.827  -1.799 HAC  ED1 82  
ED1 HACA HACA H 0 0 N N N 107.265 15.668 33.755 -10.052 4.232  -0.584 HACA ED1 83  
ED1 HACB HACB H 0 0 N N N 106.298 14.242 34.264 -8.660  5.313  -0.833 HACB ED1 84  
ED1 HBE  HBE  H 0 1 N N N 105.685 19.438 35.347 -4.888  3.994  -1.268 HBE  ED1 85  
ED1 HBEA HBEA H 0 0 N N N 106.363 21.075 34.858 -3.471  4.489  -0.308 HBEA ED1 86  
ED1 HBC  HBC  H 0 1 N N N 103.953 21.228 35.192 -2.706  3.202  -2.250 HBC  ED1 87  
ED1 HBCA HBCA H 0 0 N N N 103.673 19.899 34.040 -3.814  1.869  -1.841 HBCA ED1 88  
ED1 HAT  HAT  H 0 1 N N N 100.685 22.816 31.245 0.587   -0.093 -2.747 HAT  ED1 89  
ED1 HAM  HAM  H 0 1 N N N 99.025  24.109 30.036 1.906   -0.982 -4.625 HAM  ED1 90  
ED1 HAL  HAL  H 0 1 N N N 96.736  24.423 31.002 4.322   -0.538 -4.760 HAL  ED1 91  
ED1 HAS  HAS  H 0 1 N N N 96.346  23.424 33.203 5.431   0.798  -3.017 HAS  ED1 92  
ED1 HAY  HAY  H 0 1 N N N 99.537  21.005 35.595 5.643   0.362  -0.261 HAY  ED1 93  
ED1 HAP  HAP  H 0 1 N N N 95.969  23.003 34.352 3.089   3.670  -1.204 HAP  ED1 94  
ED1 HAN  HAN  H 0 1 N N N 94.759  22.406 36.367 4.193   5.008  0.541  HAN  ED1 95  
ED1 HAO  HAO  H 0 1 N N N 95.968  21.073 38.066 6.010   4.030  1.881  HAO  ED1 96  
ED1 HBA  HBA  H 0 1 N N N 97.872  20.955 38.909 7.005   1.940  2.728  HBA  ED1 97  
ED1 HBAA HBAA H 0 0 N N N 97.579  19.322 37.822 6.951   0.462  1.737  HBAA ED1 98  
ED1 HAZ  HAZ  H 0 1 N N N 99.349  18.554 38.637 8.481   1.456  0.101  HAZ  ED1 99  
ED1 HAZA HAZA H 0 0 N N N 100.234 19.731 37.847 8.466   3.001  0.985  HAZA ED1 100 
ED1 HOAJ HOAJ H 0 0 N N N 99.523  20.385 41.653 11.474  1.214  2.164  HOAJ ED1 101 
# 
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 
ED1 NAE CAK  TRIP N N 1   
ED1 CAK CBN  SING N N 2   
ED1 CAR CBN  DOUB Y N 3   
ED1 CBN CAQ  SING Y N 4   
ED1 CAQ CAU  DOUB N N 5   
ED1 CAQ HAQ  SING N N 6   
ED1 CBQ CAU  SING Y N 7   
ED1 CAU HAU  SING Y N 8   
ED1 CAR CAV  SING N N 9   
ED1 CAR HAR  SING Y N 10  
ED1 CAV CBQ  DOUB N N 11  
ED1 CAV HAV  SING Y N 12  
ED1 CBQ NBW  SING N N 13  
ED1 CBH NBW  SING N N 14  
ED1 NBW CBF  SING N N 15  
ED1 CBR CBH  SING N N 16  
ED1 CBH HBH  SING N N 17  
ED1 CBH HBHA SING N N 18  
ED1 CAW CBR  DOUB Y N 19  
ED1 NBY CBR  SING N N 20  
ED1 CAX NBY  SING N N 21  
ED1 NBY CAA  SING N N 22  
ED1 CAA HAA  SING N N 23  
ED1 CAA HAAA SING Y N 24  
ED1 CAA HAAB SING N N 25  
ED1 NBJ CAX  DOUB Y N 26  
ED1 CAX HAX  SING Y N 27  
ED1 NBJ CAW  SING Y N 28  
ED1 CAW HAW  SING N N 29  
ED1 CBG CBF  SING N N 30  
ED1 CBF HBF  SING N N 31  
ED1 CBF HBFA SING N N 32  
ED1 CBG NBX  SING N N 33  
ED1 CBG HBG  SING N N 34  
ED1 CBG HBGA SING N N 35  
ED1 NBX CBI  SING N N 36  
ED1 NBX SCA  SING N N 37  
ED1 CBI CBU  SING N N 38  
ED1 CBI HBI  SING N N 39  
ED1 CBI HBIA SING N N 40  
ED1 CBB CBU  SING N N 41  
ED1 CBU CBC  SING N N 42  
ED1 CBU HBU  SING N N 43  
ED1 CBB CBD  SING N N 44  
ED1 CBB HBB  SING N N 45  
ED1 CBB HBBA SING N N 46  
ED1 CBD NBV  SING N N 47  
ED1 CBD HBD  SING N N 48  
ED1 CBD HBDA SING N N 49  
ED1 CBM NBV  SING N N 50  
ED1 NBV CBE  SING N N 51  
ED1 OAG CBM  DOUB N N 52  
ED1 CBM OBK  SING N N 53  
ED1 CBZ OBK  SING N N 54  
ED1 CAB CBZ  SING N N 55  
ED1 CAC CBZ  SING N N 56  
ED1 CBZ CAD  SING N N 57  
ED1 CAB HAB  SING N N 58  
ED1 CAB HABA SING N N 59  
ED1 CAB HABB SING N N 60  
ED1 CAD HAD  SING N N 61  
ED1 CAD HADA SING N N 62  
ED1 CAD HADB SING N N 63  
ED1 CAC HAC  SING N N 64  
ED1 CAC HACA SING N N 65  
ED1 CAC HACB SING N N 66  
ED1 CBC CBE  SING N N 67  
ED1 CBE HBE  SING N N 68  
ED1 CBE HBEA SING N N 69  
ED1 CBC HBC  SING N N 70  
ED1 CBC HBCA SING N N 71  
ED1 CBT SCA  SING N N 72  
ED1 SCA OAH  DOUB N N 73  
ED1 SCA OAI  DOUB N N 74  
ED1 CAT CBT  DOUB Y N 75  
ED1 CBT CBS  SING Y N 76  
ED1 CAM CAT  SING N N 77  
ED1 CAT HAT  SING Y N 78  
ED1 CAM CAL  DOUB Y N 79  
ED1 CAM HAM  SING N N 80  
ED1 CAL CAS  SING Y N 81  
ED1 CAL HAL  SING N N 82  
ED1 CAS CBS  DOUB Y N 83  
ED1 CAS HAS  SING N N 84  
ED1 CBS CBP  SING N N 85  
ED1 CBP CAP  DOUB Y N 86  
ED1 CBP CAY  SING Y N 87  
ED1 CAY CBO  DOUB Y N 88  
ED1 CAY HAY  SING N N 89  
ED1 CAP CAN  SING Y N 90  
ED1 CAP HAP  SING N N 91  
ED1 CAN CAO  DOUB Y N 92  
ED1 CAN HAN  SING N N 93  
ED1 CBO CAO  SING N N 94  
ED1 CAO HAO  SING Y N 95  
ED1 CBO CBA  SING N N 96  
ED1 CBA CAZ  SING N N 97  
ED1 CBA HBA  SING N N 98  
ED1 CBA HBAA SING N N 99  
ED1 CAZ CBL  SING N N 100 
ED1 CAZ HAZ  SING N N 101 
ED1 CAZ HAZA SING N N 102 
ED1 CBL OAF  DOUB N N 103 
ED1 CBL OAJ  SING N N 104 
ED1 OAJ HOAJ SING N N 105 
# 
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 
ED1 SMILES           ACDLabs              10.04 O=C(O)CCc1cccc(c1)c2ccccc2S(=O)(=O)N(CC3CCN(C(=O)OC(C)(C)C)CC3)CCN(c4ccc(C#N)cc4)Cc5cncn5C 
ED1 InChI            InChI                1.02b 
InChI=1/C40H48N6O6S/c1-40(2,3)52-39(49)44-20-18-32(19-21-44)27-46(23-22-45(28-35-26-42-29-43(35)4)34-15-12-31(25-41)13-16-34)53(50,51)37-11-6-5-10-36(37)33-9-7-8-30(24-33)14-17-38(47)48/h5-13,15-16,24,26,29,32H,14,17-23,27-28H2,1-4H3,(H,47,48)/f/h47H 
ED1 InChIKey         InChI                1.02b IQLSFMXNAXIRFW-SSTUQHAPCZ 
ED1 SMILES_CANONICAL CACTVS               3.341 Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C)[S](=O)(=O)c3ccccc3c4cccc(CCC(O)=O)c4)c5ccc(cc5)C#N 
ED1 SMILES           CACTVS               3.341 Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C)[S](=O)(=O)c3ccccc3c4cccc(CCC(O)=O)c4)c5ccc(cc5)C#N 
ED1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)OC(=O)N1CCC(CC1)C[N@@](CC[N@@](Cc2cncn2C)c3ccc(cc3)C#N)S(=O)(=O)c4ccccc4c5cccc(c5)CCC(=O)O 
ED1 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)OC(=O)N1CCC(CC1)CN(CCN(Cc2cncn2C)c3ccc(cc3)C#N)S(=O)(=O)c4ccccc4c5cccc(c5)CCC(=O)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 
ED1 "SYSTEMATIC NAME" ACDLabs              10.04 
;3-{2'-[{[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl}(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)sulfamoyl]biphenyl-3-yl}propanoic acid
;
ED1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[3-[2-[2-[(4-cyanophenyl)-[(3-methylimidazol-4-yl)methyl]amino]ethyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]sulfamoyl]phenyl]phenyl]propanoic acid" 
# 
