data_ED5
# 
_chem_comp.id                                    ED5 
_chem_comp.name                                  "tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(2-methylphenyl)sulfonyl]amino}methyl)piperidine-1-carboxylate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H42 N6 O4 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                        606.779 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ED5 
_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        3E37 
_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 
ED5 OAG  OAG  O 0 1 N N N 17.044 -77.373 8.605  5.521  -1.611 1.066  OAG  ED5 1  
ED5 CBE  CBE  C 0 1 N N N 16.793 -77.368 7.402  5.522  -0.412 0.872  CBE  ED5 2  
ED5 OBD  OBD  O 0 1 N N N 15.756 -78.236 6.923  6.643  0.200  0.445  OBD  ED5 3  
ED5 CBP  CBP  C 0 1 N N N 14.891 -78.994 7.763  7.812  -0.636 0.239  CBP  ED5 4  
ED5 CAC  CAC  C 0 1 N N N 15.623 -80.075 8.543  7.498  -1.701 -0.814 CAC  ED5 5  
ED5 CAD  CAD  C 0 1 N N N 14.279 -78.037 8.760  8.979  0.229  -0.242 CAD  ED5 6  
ED5 CAE  CAE  C 0 1 N N N 13.870 -79.658 6.851  8.191  -1.317 1.556  CAE  ED5 7  
ED5 NBL  NBL  N 0 1 N N N 17.402 -76.665 6.540  4.399  0.305  1.078  NBL  ED5 8  
ED5 CAX  CAX  C 0 1 N N N 18.495 -75.770 6.876  3.167  -0.349 1.538  CAX  ED5 9  
ED5 CAV  CAV  C 0 1 N N N 17.982 -74.361 6.650  2.030  0.011  0.576  CAV  ED5 10 
ED5 CAW  CAW  C 0 1 N N N 17.052 -76.673 5.120  4.387  1.757  0.853  CAW  ED5 11 
ED5 CAU  CAU  C 0 1 N N N 16.407 -75.297 4.907  3.239  2.098  -0.102 CAU  ED5 12 
ED5 CBK  CBK  C 0 1 N N N 17.359 -74.150 5.277  1.928  1.534  0.461  CBK  ED5 13 
ED5 CBB  CBB  C 0 1 N N N 16.601 -72.841 5.466  0.772  1.902  -0.472 CBB  ED5 14 
ED5 NBN  NBN  N 0 1 N N N 16.341 -72.001 4.281  -0.493 1.454  0.117  NBN  ED5 15 
ED5 SBQ  SBQ  S 0 1 N N N 14.726 -71.745 4.096  -1.379 2.488  1.059  SBQ  ED5 16 
ED5 OAI  OAI  O 0 1 N N N 14.388 -71.465 2.672  -2.022 1.686  2.040  OAI  ED5 17 
ED5 OAH  OAH  O 0 1 N N N 14.485 -70.532 4.922  -0.520 3.573  1.382  OAH  ED5 18 
ED5 CBJ  CBJ  C 0 1 Y N N 13.771 -72.914 4.694  -2.657 3.152  0.044  CBJ  ED5 19 
ED5 CAN  CAN  C 0 1 Y N N 13.307 -72.786 6.005  -3.979 2.843  0.306  CAN  ED5 20 
ED5 CAL  CAL  C 0 1 Y N N 12.498 -73.760 6.580  -4.981 3.365  -0.490 CAL  ED5 21 
ED5 CAK  CAK  C 0 1 Y N N 12.133 -74.880 5.847  -4.662 4.194  -1.549 CAK  ED5 22 
ED5 CAM  CAM  C 0 1 Y N N 12.582 -75.010 4.539  -3.341 4.503  -1.811 CAM  ED5 23 
ED5 CBF  CBF  C 0 1 Y N N 13.379 -74.030 3.962  -2.339 3.987  -1.011 CBF  ED5 24 
ED5 CAA  CAA  C 0 1 N N N 13.831 -74.213 2.545  -0.898 4.328  -1.293 CAA  ED5 25 
ED5 CAZ  CAZ  C 0 1 N N N 17.166 -72.225 3.052  -0.973 0.092  -0.128 CAZ  ED5 26 
ED5 CAY  CAY  C 0 1 N N N 18.237 -71.116 2.975  -2.201 0.140  -1.040 CAY  ED5 27 
ED5 NBM  NBM  N 0 1 N N N 18.789 -71.049 1.604  -2.713 -1.218 -1.241 NBM  ED5 28 
ED5 CBH  CBH  C 0 1 Y N N 20.057 -71.628 1.380  -3.571 -1.784 -0.302 CBH  ED5 29 
ED5 CAQ  CAQ  C 0 1 Y N N 20.767 -71.319 0.218  -4.026 -1.022 0.771  CAQ  ED5 30 
ED5 CAO  CAO  C 0 1 Y N N 21.995 -71.924 -0.039 -4.874 -1.579 1.701  CAO  ED5 31 
ED5 CAR  CAR  C 0 1 Y N N 20.565 -72.582 2.264  -3.976 -3.108 -0.441 CAR  ED5 32 
ED5 CAP  CAP  C 0 1 Y N N 21.793 -73.180 2.009  -4.825 -3.671 0.485  CAP  ED5 33 
ED5 CBG  CBG  C 0 1 Y N N 22.511 -72.853 0.866  -5.279 -2.911 1.567  CBG  ED5 34 
ED5 CAJ  CAJ  C 0 1 N N N 23.639 -73.440 0.646  -6.161 -3.493 2.533  CAJ  ED5 35 
ED5 NAF  NAF  N 0 1 N N N 24.638 -74.011 0.459  -6.862 -3.955 3.299  NAF  ED5 36 
ED5 CBA  CBA  C 0 1 N N N 18.524 -69.863 0.845  -2.323 -1.980 -2.430 CBA  ED5 37 
ED5 CBI  CBI  C 0 1 Y N N 17.778 -70.131 -0.426 -1.062 -2.753 -2.139 CBI  ED5 38 
ED5 CAS  CAS  C 0 1 Y N N 17.407 -71.415 -0.786 -0.984 -4.027 -1.710 CAS  ED5 39 
ED5 NBC  NBC  N 0 1 Y N N 16.777 -71.224 -1.971 0.314  -4.339 -1.574 NBC  ED5 40 
ED5 CAT  CAT  C 0 1 Y N N 16.767 -69.896 -2.288 1.042  -3.307 -1.903 CAT  ED5 41 
ED5 NBO  NBO  N 0 1 Y N N 17.398 -69.211 -1.319 0.222  -2.298 -2.267 NBO  ED5 42 
ED5 CAB  CAB  C 0 1 N N N 17.612 -67.741 -1.271 0.631  -0.962 -2.708 CAB  ED5 43 
ED5 HAC  HAC  H 0 1 N N N 15.800 -80.943 7.890  7.228  -1.215 -1.752 HAC  ED5 44 
ED5 HACA HACA H 0 0 N N N 16.587 -79.681 8.899  8.376  -2.328 -0.969 HACA ED5 45 
ED5 HACB HACB H 0 0 N N N 15.012 -80.383 9.404  6.667  -2.317 -0.472 HACB ED5 46 
ED5 HAD  HAD  H 0 1 N N N 14.130 -78.553 9.720  9.202  0.988  0.508  HAD  ED5 47 
ED5 HADA HADA H 0 0 N N N 14.952 -77.179 8.905  9.856  -0.398 -0.397 HADA ED5 48 
ED5 HADB HADB H 0 0 N N N 13.309 -77.683 8.380  8.709  0.714  -1.180 HADB ED5 49 
ED5 HAE  HAE  H 0 1 N N N 12.933 -79.818 7.404  7.360  -1.933 1.898  HAE  ED5 50 
ED5 HAEA HAEA H 0 0 N N N 13.677 -79.010 5.983  9.069  -1.944 1.401  HAEA ED5 51 
ED5 HAEB HAEB H 0 0 N N N 14.262 -80.626 6.506  8.414  -0.559 2.306  HAEB ED5 52 
ED5 HAX  HAX  H 0 1 N N N 18.796 -75.907 7.925  3.309  -1.430 1.548  HAX  ED5 53 
ED5 HAXA HAXA H 0 0 N N N 19.380 -75.974 6.255  2.922  -0.003 2.542  HAXA ED5 54 
ED5 HAV  HAV  H 0 1 N N N 17.214 -74.151 7.409  2.234  -0.415 -0.405 HAV  ED5 55 
ED5 HAVA HAVA H 0 0 N N N 18.848 -73.686 6.720  1.090  -0.389 0.958  HAVA ED5 56 
ED5 HAW  HAW  H 0 1 N N N 17.940 -76.806 4.485  4.238  2.273  1.802  HAW  ED5 57 
ED5 HAWA HAWA H 0 0 N N N 16.385 -77.505 4.849  5.335  2.067  0.414  HAWA ED5 58 
ED5 HAU  HAU  H 0 1 N N N 16.133 -75.198 3.846  3.158  3.181  -0.202 HAU  ED5 59 
ED5 HAUA HAUA H 0 0 N N N 15.524 -75.230 5.559  3.434  1.656  -1.079 HAUA ED5 60 
ED5 HBK  HBK  H 0 1 N N N 18.095 -74.122 4.460  1.745  1.956  1.449  HBK  ED5 61 
ED5 HBB  HBB  H 0 1 N N N 15.619 -73.105 5.885  0.746  2.983  -0.610 HBB  ED5 62 
ED5 HBBA HBBA H 0 0 N N N 17.262 -72.229 6.097  0.915  1.416  -1.437 HBBA ED5 63 
ED5 HAN  HAN  H 0 1 N N N 13.581 -71.915 6.582  -4.228 2.195  1.133  HAN  ED5 64 
ED5 HAL  HAL  H 0 1 N N N 12.154 -73.645 7.597  -6.014 3.123  -0.286 HAL  ED5 65 
ED5 HAK  HAK  H 0 1 N N N 11.507 -75.642 6.288  -5.446 4.601  -2.171 HAK  ED5 66 
ED5 HAM  HAM  H 0 1 N N N 12.308 -75.883 3.965  -3.092 5.151  -2.638 HAM  ED5 67 
ED5 HAA  HAA  H 0 1 N N N 12.954 -74.258 1.883  -0.448 3.538  -1.894 HAA  ED5 68 
ED5 HAAA HAAA H 0 0 N N N 14.469 -73.366 2.252  -0.848 5.271  -1.838 HAAA ED5 69 
ED5 HAAB HAAB H 0 0 N N N 14.402 -75.149 2.461  -0.356 4.424  -0.352 HAAB ED5 70 
ED5 HAZ  HAZ  H 0 1 N N N 17.652 -73.210 3.104  -0.186 -0.490 -0.608 HAZ  ED5 71 
ED5 HAZA HAZA H 0 0 N N N 16.526 -72.195 2.158  -1.243 -0.374 0.820  HAZA ED5 72 
ED5 HAY  HAY  H 0 1 N N N 17.780 -70.149 3.232  -2.973 0.755  -0.578 HAY  ED5 73 
ED5 HAYA HAYA H 0 0 N N N 19.048 -71.343 3.683  -1.921 0.569  -2.002 HAYA ED5 74 
ED5 HAQ  HAQ  H 0 1 N N N 20.362 -70.607 -0.485 -3.713 0.006  0.873  HAQ  ED5 75 
ED5 HAO  HAO  H 0 1 N N N 22.545 -71.675 -0.934 -5.227 -0.988 2.533  HAO  ED5 76 
ED5 HAR  HAR  H 0 1 N N N 20.004 -72.855 3.145  -3.624 -3.695 -1.277 HAR  ED5 77 
ED5 HAP  HAP  H 0 1 N N N 22.192 -73.904 2.704  -5.139 -4.698 0.376  HAP  ED5 78 
ED5 HBA  HBA  H 0 1 N N N 17.917 -69.186 1.464  -3.121 -2.672 -2.695 HBA  ED5 79 
ED5 HBAA HBAA H 0 0 N N N 19.495 -69.424 0.571  -2.146 -1.294 -3.258 HBAA ED5 80 
ED5 HAS  HAS  H 0 1 N N N 17.577 -72.340 -0.255 -1.818 -4.682 -1.510 HAS  ED5 81 
ED5 HAT  HAT  H 0 1 N N N 16.324 -69.466 -3.174 2.121  -3.268 -1.890 HAT  ED5 82 
ED5 HAB  HAB  H 0 1 N N N 17.665 -67.412 -0.223 0.771  -0.963 -3.789 HAB  ED5 83 
ED5 HABA HABA H 0 0 N N N 18.554 -67.491 -1.782 -0.141 -0.240 -2.442 HABA ED5 84 
ED5 HABB HABB H 0 0 N N N 16.776 -67.232 -1.773 1.567  -0.689 -2.220 HABB ED5 85 
# 
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 
ED5 CBE OAG  DOUB N N 1  
ED5 NBL CBE  SING N N 2  
ED5 OBD CBE  SING N N 3  
ED5 OBD CBP  SING N N 4  
ED5 CAE CBP  SING N N 5  
ED5 CBP CAC  SING N N 6  
ED5 CBP CAD  SING N N 7  
ED5 CAC HAC  SING N N 8  
ED5 CAC HACA SING N N 9  
ED5 CAC HACB SING N N 10 
ED5 CAD HAD  SING N N 11 
ED5 CAD HADA SING N N 12 
ED5 CAD HADB SING N N 13 
ED5 CAE HAE  SING N N 14 
ED5 CAE HAEA SING N N 15 
ED5 CAE HAEB SING N N 16 
ED5 CAW NBL  SING N N 17 
ED5 NBL CAX  SING N N 18 
ED5 CAV CAX  SING N N 19 
ED5 CAX HAX  SING N N 20 
ED5 CAX HAXA SING N N 21 
ED5 CBK CAV  SING N N 22 
ED5 CAV HAV  SING N N 23 
ED5 CAV HAVA SING N N 24 
ED5 CAU CAW  SING N N 25 
ED5 CAW HAW  SING N N 26 
ED5 CAW HAWA SING N N 27 
ED5 CAU CBK  SING N N 28 
ED5 CAU HAU  SING N N 29 
ED5 CAU HAUA SING N N 30 
ED5 CBK CBB  SING N N 31 
ED5 CBK HBK  SING N N 32 
ED5 NBN CBB  SING N N 33 
ED5 CBB HBB  SING N N 34 
ED5 CBB HBBA SING N N 35 
ED5 CAZ NBN  SING N N 36 
ED5 SBQ NBN  SING N N 37 
ED5 OAI SBQ  DOUB N N 38 
ED5 SBQ CBJ  SING N N 39 
ED5 SBQ OAH  DOUB Y N 40 
ED5 CBF CBJ  DOUB Y N 41 
ED5 CBJ CAN  SING N N 42 
ED5 CAN CAL  DOUB N N 43 
ED5 CAN HAN  SING Y N 44 
ED5 CAK CAL  SING N N 45 
ED5 CAL HAL  SING Y N 46 
ED5 CAM CAK  DOUB N N 47 
ED5 CAK HAK  SING Y N 48 
ED5 CBF CAM  SING Y N 49 
ED5 CAM HAM  SING N N 50 
ED5 CAA CBF  SING N N 51 
ED5 CAA HAA  SING N N 52 
ED5 CAA HAAA SING N N 53 
ED5 CAA HAAB SING N N 54 
ED5 CAY CAZ  SING N N 55 
ED5 CAZ HAZ  SING N N 56 
ED5 CAZ HAZA SING N N 57 
ED5 NBM CAY  SING N N 58 
ED5 CAY HAY  SING N N 59 
ED5 CAY HAYA SING N N 60 
ED5 CBA NBM  SING N N 61 
ED5 CBH NBM  SING Y N 62 
ED5 CAQ CBH  DOUB Y N 63 
ED5 CBH CAR  SING N N 64 
ED5 CAO CAQ  SING Y N 65 
ED5 CAQ HAQ  SING Y N 66 
ED5 CAO CBG  DOUB N N 67 
ED5 CAO HAO  SING N N 68 
ED5 CAP CAR  DOUB Y N 69 
ED5 CAR HAR  SING N N 70 
ED5 CBG CAP  SING Y N 71 
ED5 CAP HAP  SING N N 72 
ED5 CAJ CBG  SING N N 73 
ED5 NAF CAJ  TRIP N N 74 
ED5 CBI CBA  SING N N 75 
ED5 CBA HBA  SING N N 76 
ED5 CBA HBAA SING N N 77 
ED5 NBO CBI  SING Y N 78 
ED5 CAS CBI  DOUB N N 79 
ED5 NBC CAS  SING Y N 80 
ED5 CAS HAS  SING Y N 81 
ED5 CAT NBC  DOUB Y N 82 
ED5 CAT NBO  SING N N 83 
ED5 CAT HAT  SING Y N 84 
ED5 NBO CAB  SING N N 85 
ED5 CAB HAB  SING N N 86 
ED5 CAB HABA SING N N 87 
ED5 CAB HABB SING N N 88 
# 
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 
ED5 SMILES           ACDLabs              10.04 O=C(OC(C)(C)C)N1CCC(CC1)CN(S(=O)(=O)c2ccccc2C)CCN(c3ccc(C#N)cc3)Cc4cncn4C                                                                                                                    
ED5 InChI            InChI                1.02b InChI=1/C32H42N6O4S/c1-25-8-6-7-9-30(25)43(40,41)38(22-27-14-16-36(17-15-27)31(39)42-32(2,3)4)19-18-37(23-29-21-34-24-35(29)5)28-12-10-26(20-33)11-13-28/h6-13,21,24,27H,14-19,22-23H2,1-5H3 
ED5 InChIKey         InChI                1.02b CHEKEDNUVFBGCF-UHFFFAOYAW                                                                                                                                                                    
ED5 SMILES_CANONICAL CACTVS               3.341 Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N                                                                                                                  
ED5 SMILES           CACTVS               3.341 Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N                                                                                                                  
ED5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccccc1S(=O)(=O)[N@](CC[N@@](Cc2cncn2C)c3ccc(cc3)C#N)CC4CCN(CC4)C(=O)OC(C)(C)C                                                                                                             
ED5 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccccc1S(=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)CC4CCN(CC4)C(=O)OC(C)(C)C                                                                                                                    
# 
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 
ED5 "SYSTEMATIC NAME" ACDLabs              10.04 "tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(2-methylphenyl)sulfonyl]amino}methyl)piperidine-1-carboxylate" 
ED5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "tert-butyl 4-[[2-[(4-cyanophenyl)-[(3-methylimidazol-4-yl)methyl]amino]ethyl-(2-methylphenyl)sulfonyl-amino]methyl]piperidine-1-carboxylate"      
# 
