data_ED4
# 
_chem_comp.id                                    ED4 
_chem_comp.name                                  "tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(1-methyl-1H-imidazol-4-yl)sulfonyl]amino}methyl)piperidine-1-carboxylate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H40 N8 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                        596.744 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ED4 
_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        3E30 
_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 
ED4 NAF  NAF  N 0 1 N N N -74.469 -15.721 5.807  -2.243 6.587  1.262  NAF  ED4 1  
ED4 CAJ  CAJ  C 0 1 N N N -73.545 -16.222 5.286  -1.528 5.758  0.958  CAJ  ED4 2  
ED4 CBE  CBE  C 0 1 Y N N -72.518 -16.820 4.767  -0.626 4.714  0.575  CBE  ED4 3  
ED4 CAK  CAK  C 0 1 Y N N -71.237 -16.667 5.319  -0.844 3.404  1.011  CAK  ED4 4  
ED4 CAM  CAM  C 0 1 Y N N -70.136 -17.329 4.765  0.024  2.403  0.640  CAM  ED4 5  
ED4 CAL  CAL  C 0 1 Y N N -72.682 -17.648 3.657  0.472  5.002  -0.242 CAL  ED4 6  
ED4 CAN  CAN  C 0 1 Y N N -71.577 -18.303 3.099  1.337  3.996  -0.609 CAN  ED4 7  
ED4 CBF  CBF  C 0 1 Y N N -70.298 -18.161 3.654  1.120  2.694  -0.169 CBF  ED4 8  
ED4 NBK  NBK  N 0 1 N N N -69.180 -18.815 3.077  1.996  1.679  -0.542 NBK  ED4 9  
ED4 CAY  CAY  C 0 1 N N N -68.016 -18.629 3.549  3.089  1.962  -1.475 CAY  ED4 10 
ED4 CBG  CBG  C 0 1 Y N N -67.486 -19.381 4.721  4.363  2.189  -0.703 CBG  ED4 11 
ED4 NBN  NBN  N 0 1 Y N N -66.263 -19.193 5.232  4.776  3.366  -0.140 NBN  ED4 12 
ED4 CAB  CAB  C 0 1 N N N -65.196 -18.245 4.782  4.062  4.645  -0.174 CAB  ED4 13 
ED4 CAP  CAP  C 0 1 Y N N -66.199 -20.060 6.269  5.965  3.129  0.454  CAP  ED4 14 
ED4 NBA  NBA  N 0 1 Y N N -67.373 -20.744 6.365  6.280  1.875  0.274  NBA  ED4 15 
ED4 CAO  CAO  C 0 1 Y N N -68.223 -20.335 5.390  5.311  1.273  -0.430 CAO  ED4 16 
ED4 CAW  CAW  C 0 1 N N N -69.319 -19.640 1.875  1.825  0.328  -0.002 CAW  ED4 17 
ED4 CAX  CAX  C 0 1 N N N -70.042 -20.927 2.246  0.906  -0.477 -0.922 CAX  ED4 18 
ED4 NBL  NBL  N 0 1 N N N -70.375 -21.724 1.045  0.735  -1.828 -0.382 NBL  ED4 19 
ED4 SBP  SBP  S 0 1 N N N -69.318 -22.946 0.812  1.614  -3.086 -1.003 SBP  ED4 20 
ED4 CBH  CBH  C 0 1 Y N N -68.381 -23.165 2.154  3.109  -3.187 -0.076 CBH  ED4 21 
ED4 NBB  NBB  N 0 1 Y N N -68.841 -23.769 3.260  4.255  -2.547 -0.355 NBB  ED4 22 
ED4 CAQ  CAQ  C 0 1 Y N N -67.791 -23.735 4.111  5.150  -2.856 0.543  CAQ  ED4 23 
ED4 NBM  NBM  N 0 1 Y N N -66.743 -23.131 3.515  4.596  -3.709 1.431  NBM  ED4 24 
ED4 CAA  CAA  C 0 1 N N N -65.434 -22.922 4.179  5.257  -4.299 2.598  CAA  ED4 25 
ED4 CAR  CAR  C 0 1 Y N N -67.076 -22.747 2.263  3.300  -3.914 1.041  CAR  ED4 26 
ED4 OAI  OAI  O 0 1 N N N -68.455 -22.580 -0.348 0.882  -4.269 -0.714 OAI  ED4 27 
ED4 OAH  OAH  O 0 1 N N N -70.071 -24.192 0.526  1.985  -2.704 -2.321 OAH  ED4 28 
ED4 CAZ  CAZ  C 0 1 N N N -71.745 -22.237 1.224  -0.213 -2.066 0.709  CAZ  ED4 29 
ED4 CBI  CBI  C 0 1 N N N -72.681 -21.868 0.073  -1.609 -2.302 0.129  CBI  ED4 30 
ED4 CAT  CAT  C 0 1 N N N -72.019 -21.010 -1.005 -2.566 -2.711 1.252  CAT  ED4 31 
ED4 CAV  CAV  C 0 1 N N N -72.653 -21.136 -2.407 -3.954 -2.980 0.662  CAV  ED4 32 
ED4 CAS  CAS  C 0 1 N N N -73.139 -23.170 -0.551 -2.112 -1.015 -0.528 CAS  ED4 33 
ED4 CAU  CAU  C 0 1 N N N -74.282 -22.905 -1.517 -3.495 -1.265 -1.138 CAU  ED4 34 
ED4 NBJ  NBJ  N 0 1 N N N -73.988 -21.758 -2.384 -4.383 -1.796 -0.096 NBJ  ED4 35 
ED4 CBD  CBD  C 0 1 N N N -74.983 -21.338 -3.168 -5.569 -1.210 0.161  CBD  ED4 36 
ED4 OAG  OAG  O 0 1 N N N -75.952 -22.045 -3.364 -6.294 -1.659 1.026  OAG  ED4 37 
ED4 OBC  OBC  O 0 1 N N N -74.980 -20.028 -3.798 -5.950 -0.126 -0.541 OBC  ED4 38 
ED4 CBO  CBO  C 0 1 N N N -74.946 -19.870 -5.219 -7.239 0.454  -0.210 CBO  ED4 39 
ED4 CAE  CAE  C 0 1 N N N -75.377 -18.455 -5.537 -7.241 0.892  1.256  CAE  ED4 40 
ED4 CAD  CAD  C 0 1 N N N -75.909 -20.813 -5.933 -7.497 1.668  -1.105 CAD  ED4 41 
ED4 CAC  CAC  C 0 1 N N N -73.506 -20.123 -5.642 -8.338 -0.587 -0.433 CAC  ED4 42 
ED4 HAK  HAK  H 0 1 N N N -71.099 -16.031 6.181  -1.694 3.178  1.638  HAK  ED4 43 
ED4 HAM  HAM  H 0 1 N N N -69.156 -17.196 5.198  -0.144 1.391  0.976  HAM  ED4 44 
ED4 HAL  HAL  H 0 1 N N N -73.663 -17.784 3.227  0.642  6.012  -0.584 HAL  ED4 45 
ED4 HAN  HAN  H 0 1 N N N -71.713 -18.927 2.228  2.185  4.217  -1.240 HAN  ED4 46 
ED4 HAY  HAY  H 0 1 N N N -67.329 -18.862 2.722  3.219  1.115  -2.150 HAY  ED4 47 
ED4 HAYA HAYA H 0 0 N N N -68.091 -17.607 3.948  2.851  2.854  -2.055 HAYA ED4 48 
ED4 HAB  HAB  H 0 1 N N N -65.337 -18.012 3.716  3.310  4.662  0.615  HAB  ED4 49 
ED4 HABA HABA H 0 0 N N N -65.257 -17.318 5.371  4.768  5.460  -0.021 HABA ED4 50 
ED4 HABB HABB H 0 0 N N N -64.209 -18.708 4.928  3.575  4.763  -1.143 HABB ED4 51 
ED4 HAP  HAP  H 0 1 N N N -65.348 -20.190 6.921  6.558  3.856  0.990  HAP  ED4 52 
ED4 HAO  HAO  H 0 1 N N N -69.229 -20.673 5.188  5.294  0.235  -0.727 HAO  ED4 53 
ED4 HAW  HAW  H 0 1 N N N -69.898 -19.095 1.116  2.796  -0.163 0.062  HAW  ED4 54 
ED4 HAWA HAWA H 0 0 N N N -68.325 -19.874 1.465  1.382  0.388  0.993  HAWA ED4 55 
ED4 HAX  HAX  H 0 1 N N N -69.390 -21.525 2.900  -0.065 0.014  -0.986 HAX  ED4 56 
ED4 HAXA HAXA H 0 0 N N N -70.979 -20.664 2.759  1.349  -0.537 -1.916 HAXA ED4 57 
ED4 HAQ  HAQ  H 0 1 N N N -67.792 -24.131 5.116  6.165  -2.489 0.571  HAQ  ED4 58 
ED4 HAA  HAA  H 0 1 N N N -64.641 -22.870 3.419  5.117  -3.650 3.462  HAA  ED4 59 
ED4 HAAA HAAA H 0 0 N N N -65.458 -21.981 4.748  4.823  -5.278 2.804  HAAA ED4 60 
ED4 HAAB HAAB H 0 0 N N N -65.232 -23.760 4.863  6.322  -4.410 2.395  HAAB ED4 61 
ED4 HAR  HAR  H 0 1 N N N -66.468 -22.238 1.530  2.571  -4.541 1.534  HAR  ED4 62 
ED4 HAZ  HAZ  H 0 1 N N N -71.696 -23.334 1.290  0.097  -2.944 1.276  HAZ  ED4 63 
ED4 HAZA HAZA H 0 0 N N N -72.151 -21.779 2.138  -0.236 -1.198 1.368  HAZA ED4 64 
ED4 HBI  HBI  H 0 1 N N N -73.508 -21.267 0.479  -1.563 -3.096 -0.616 HBI  ED4 65 
ED4 HAT  HAT  H 0 1 N N N -72.099 -19.958 -0.693 -2.194 -3.615 1.735  HAT  ED4 66 
ED4 HATA HATA H 0 0 N N N -70.982 -21.365 -1.096 -2.631 -1.907 1.985  HATA ED4 67 
ED4 HAV  HAV  H 0 1 N N N -72.750 -20.127 -2.834 -3.907 -3.842 -0.004 HAV  ED4 68 
ED4 HAVA HAVA H 0 0 N N N -71.998 -21.783 -3.008 -4.662 -3.175 1.467  HAVA ED4 69 
ED4 HAS  HAS  H 0 1 N N N -72.300 -23.628 -1.096 -2.182 -0.227 0.222  HAS  ED4 70 
ED4 HASA HASA H 0 0 N N N -73.484 -23.851 0.241  -1.418 -0.711 -1.312 HASA ED4 71 
ED4 HAU  HAU  H 0 1 N N N -74.433 -23.796 -2.144 -3.901 -0.327 -1.520 HAU  ED4 72 
ED4 HAUA HAUA H 0 0 N N N -75.187 -22.680 -0.934 -3.411 -1.985 -1.952 HAUA ED4 73 
ED4 HAE  HAE  H 0 1 N N N -75.482 -17.884 -4.603 -6.458 1.633  1.414  HAE  ED4 74 
ED4 HAEA HAEA H 0 0 N N N -74.620 -17.976 -6.176 -8.209 1.327  1.504  HAEA ED4 75 
ED4 HAEB HAEB H 0 0 N N N -76.342 -18.476 -6.064 -7.057 0.027  1.893  HAEB ED4 76 
ED4 HAD  HAD  H 0 1 N N N -76.758 -21.040 -5.272 -7.496 1.356  -2.150 HAD  ED4 77 
ED4 HADA HADA H 0 0 N N N -76.278 -20.334 -6.852 -8.465 2.103  -0.857 HADA ED4 78 
ED4 HADB HADB H 0 0 N N N -75.385 -21.746 -6.190 -6.714 2.409  -0.947 HADB ED4 79 
ED4 HAC  HAC  H 0 1 N N N -73.451 -20.184 -6.739 -8.155 -1.451 0.205  HAC  ED4 80 
ED4 HACA HACA H 0 0 N N N -72.870 -19.298 -5.288 -9.307 -0.152 -0.185 HACA ED4 81 
ED4 HACB HACB H 0 0 N N N -73.157 -21.070 -5.204 -8.337 -0.899 -1.477 HACB ED4 82 
# 
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 
ED4 CAJ NAF  TRIP N N 1  
ED4 CBE CAJ  SING N N 2  
ED4 CAL CBE  DOUB Y N 3  
ED4 CBE CAK  SING N N 4  
ED4 CAM CAK  DOUB Y N 5  
ED4 CAK HAK  SING N N 6  
ED4 CBF CAM  SING Y N 7  
ED4 CAM HAM  SING N N 8  
ED4 CAN CAL  SING Y N 9  
ED4 CAL HAL  SING Y N 10 
ED4 CAN CBF  DOUB N N 11 
ED4 CAN HAN  SING Y N 12 
ED4 NBK CBF  SING N N 13 
ED4 CAW NBK  SING N N 14 
ED4 NBK CAY  SING N N 15 
ED4 CAY CBG  SING N N 16 
ED4 CAY HAY  SING N N 17 
ED4 CAY HAYA SING Y N 18 
ED4 CBG NBN  SING Y N 19 
ED4 CBG CAO  DOUB Y N 20 
ED4 CAB NBN  SING N N 21 
ED4 NBN CAP  SING N N 22 
ED4 CAB HAB  SING N N 23 
ED4 CAB HABA SING N N 24 
ED4 CAB HABB SING Y N 25 
ED4 CAP NBA  DOUB N N 26 
ED4 CAP HAP  SING Y N 27 
ED4 CAO NBA  SING N N 28 
ED4 CAO HAO  SING N N 29 
ED4 CAW CAX  SING N N 30 
ED4 CAW HAW  SING N N 31 
ED4 CAW HAWA SING N N 32 
ED4 NBL CAX  SING N N 33 
ED4 CAX HAX  SING N N 34 
ED4 CAX HAXA SING N N 35 
ED4 SBP NBL  SING N N 36 
ED4 NBL CAZ  SING N N 37 
ED4 OAI SBP  DOUB N N 38 
ED4 OAH SBP  DOUB Y N 39 
ED4 SBP CBH  SING Y N 40 
ED4 CBH CAR  DOUB Y N 41 
ED4 CBH NBB  SING N N 42 
ED4 NBB CAQ  DOUB Y N 43 
ED4 NBM CAQ  SING N N 44 
ED4 CAQ HAQ  SING N N 45 
ED4 CAR NBM  SING N N 46 
ED4 NBM CAA  SING N N 47 
ED4 CAA HAA  SING Y N 48 
ED4 CAA HAAA SING N N 49 
ED4 CAA HAAB SING N N 50 
ED4 CAR HAR  SING N N 51 
ED4 CBI CAZ  SING N N 52 
ED4 CAZ HAZ  SING N N 53 
ED4 CAZ HAZA SING N N 54 
ED4 CAT CBI  SING N N 55 
ED4 CAS CBI  SING N N 56 
ED4 CBI HBI  SING N N 57 
ED4 CAV CAT  SING N N 58 
ED4 CAT HAT  SING N N 59 
ED4 CAT HATA SING N N 60 
ED4 CAV NBJ  SING N N 61 
ED4 CAV HAV  SING N N 62 
ED4 CAV HAVA SING N N 63 
ED4 CAU CAS  SING N N 64 
ED4 CAS HAS  SING N N 65 
ED4 CAS HASA SING N N 66 
ED4 NBJ CAU  SING N N 67 
ED4 CAU HAU  SING N N 68 
ED4 CAU HAUA SING N N 69 
ED4 CBD NBJ  SING N N 70 
ED4 OBC CBD  SING N N 71 
ED4 OAG CBD  DOUB N N 72 
ED4 CBO OBC  SING N N 73 
ED4 CAD CBO  SING N N 74 
ED4 CAC CBO  SING N N 75 
ED4 CAE CBO  SING N N 76 
ED4 CAE HAE  SING N N 77 
ED4 CAE HAEA SING N N 78 
ED4 CAE HAEB SING N N 79 
ED4 CAD HAD  SING N N 80 
ED4 CAD HADA SING N N 81 
ED4 CAD HADB SING N N 82 
ED4 CAC HAC  SING N N 83 
ED4 CAC HACA SING N N 84 
ED4 CAC HACB SING N N 85 
# 
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 
ED4 SMILES           ACDLabs              10.04 O=S(=O)(c1ncn(c1)C)N(CC2CCN(C(=O)OC(C)(C)C)CC2)CCN(c3ccc(C#N)cc3)Cc4cncn4C                                                                                                                  
ED4 InChI            InChI                1.02b InChI=1/C29H40N8O4S/c1-29(2,3)41-28(38)35-12-10-24(11-13-35)18-37(42(39,40)27-20-33(4)22-32-27)15-14-36(19-26-17-31-21-34(26)5)25-8-6-23(16-30)7-9-25/h6-9,17,20-22,24H,10-15,18-19H2,1-5H3 
ED4 InChIKey         InChI                1.02b NYTPJJDEMIZHPE-UHFFFAOYAY                                                                                                                                                                   
ED4 SMILES_CANONICAL CACTVS               3.341 Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)CC4CCN(CC4)C(=O)OC(C)(C)C                                                                                                                
ED4 SMILES           CACTVS               3.341 Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)CC4CCN(CC4)C(=O)OC(C)(C)C                                                                                                                
ED4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)OC(=O)N1CCC(CC1)C[N@@](CCN(Cc2cncn2C)c3ccc(cc3)C#N)S(=O)(=O)c4cn(cn4)C                                                                                                              
ED4 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)OC(=O)N1CCC(CC1)CN(CCN(Cc2cncn2C)c3ccc(cc3)C#N)S(=O)(=O)c4cn(cn4)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 
ED4 "SYSTEMATIC NAME" ACDLabs              10.04 "tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(1-methyl-1H-imidazol-4-yl)sulfonyl]amino}methyl)piperidine-1-carboxylate" 
ED4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "tert-butyl 4-[[2-[(4-cyanophenyl)-[(3-methylimidazol-4-yl)methyl]amino]ethyl-(1-methylimidazol-4-yl)sulfonyl-amino]methyl]piperidine-1-carboxylate"          
# 
