data_ED7
# 
_chem_comp.id                                    ED7 
_chem_comp.name                                  N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-2-methylbenzenesulfonamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H29 N5 O2 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                        499.627 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ED7 
_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        3E33 
_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 
ED7 CAA  CAA  C 0 1 N N N -71.885 -23.264 0.790  -4.969 -2.743 -0.350 CAA  ED7 1  
ED7 CBA  CBA  C 0 1 Y N N -72.391 -21.958 0.156  -4.689 -1.624 0.620  CBA  ED7 2  
ED7 CAL  CAL  C 0 1 Y N N -73.714 -21.561 0.336  -5.606 -1.319 1.609  CAL  ED7 3  
ED7 CAJ  CAJ  C 0 1 Y N N -74.168 -20.372 -0.232 -5.350 -0.293 2.497  CAJ  ED7 4  
ED7 CAK  CAK  C 0 1 Y N N -73.315 -19.566 -0.980 -4.175 0.431  2.398  CAK  ED7 5  
ED7 CAQ  CAQ  C 0 1 Y N N -71.993 -19.962 -1.158 -3.259 0.127  1.409  CAQ  ED7 6  
ED7 CBF  CBF  C 0 1 Y N N -71.537 -21.149 -0.585 -3.513 -0.905 0.524  CBF  ED7 7  
ED7 SBJ  SBJ  S 0 1 N N N -69.882 -21.613 -0.841 -2.343 -1.292 -0.736 SBJ  ED7 8  
ED7 OAD  OAD  O 0 1 N N N -69.240 -20.565 -1.703 -1.596 -2.404 -0.262 OAD  ED7 9  
ED7 OAE  OAE  O 0 1 N N N -69.862 -22.927 -1.585 -3.063 -1.305 -1.961 OAE  ED7 10 
ED7 NBH  NBH  N 0 1 N N N -69.056 -21.816 0.595  -1.284 -0.023 -0.829 NBH  ED7 11 
ED7 CAX  CAX  C 0 1 N N N -67.624 -22.031 0.267  -1.499 1.040  -1.814 CAX  ED7 12 
ED7 CBC  CBC  C 0 1 Y N N -66.866 -22.400 1.528  -2.247 2.179  -1.169 CBC  ED7 13 
ED7 CAM  CAM  C 0 1 Y N N -65.638 -21.807 1.790  -1.551 3.204  -0.558 CAM  ED7 14 
ED7 CAH  CAH  C 0 1 Y N N -64.959 -22.146 2.952  -2.236 4.249  0.034  CAH  ED7 15 
ED7 CAG  CAG  C 0 1 Y N N -65.496 -23.061 3.852  -3.618 4.268  0.013  CAG  ED7 16 
ED7 CAI  CAI  C 0 1 Y N N -66.729 -23.646 3.582  -4.315 3.242  -0.599 CAI  ED7 17 
ED7 CAN  CAN  C 0 1 Y N N -67.415 -23.314 2.421  -3.629 2.200  -1.195 CAN  ED7 18 
ED7 CAW  CAW  C 0 1 N N N -69.299 -20.814 1.684  -0.132 0.037  0.074  CAW  ED7 19 
ED7 CAV  CAV  C 0 1 N N N -68.687 -19.458 1.382  1.089  -0.575 -0.616 CAV  ED7 20 
ED7 NBG  NBG  N 0 1 N N N -68.555 -18.659 2.623  2.241  -0.514 0.287  NBG  ED7 21 
ED7 CBD  CBD  C 0 1 Y N N -69.609 -18.040 3.207  3.080  0.596  0.271  CBD  ED7 22 
ED7 CAR  CAR  C 0 1 Y N N -69.389 -17.214 4.307  4.174  0.652  1.129  CAR  ED7 23 
ED7 CAO  CAO  C 0 1 Y N N -70.454 -16.545 4.921  5.006  1.749  1.117  CAO  ED7 24 
ED7 CBB  CBB  C 0 1 Y N N -71.739 -16.676 4.404  4.750  2.808  0.241  CBB  ED7 25 
ED7 CAF  CAF  C 0 1 N N N -72.833 -16.006 5.023  5.614  3.950  0.224  CAF  ED7 26 
ED7 NAC  NAC  N 0 1 N N N -73.735 -15.498 5.493  6.298  4.857  0.212  NAC  ED7 27 
ED7 CAP  CAP  C 0 1 Y N N -71.969 -17.484 3.298  3.650  2.749  -0.620 CAP  ED7 28 
ED7 CAS  CAS  C 0 1 Y N N -70.907 -18.165 2.696  2.826  1.646  -0.607 CAS  ED7 29 
ED7 CAY  CAY  C 0 1 N N N -67.201 -18.339 3.072  2.511  -1.623 1.205  CAY  ED7 30 
ED7 CBE  CBE  C 0 1 Y N N -66.730 -19.170 4.272  3.411  -2.627 0.531  CBE  ED7 31 
ED7 CAT  CAT  C 0 1 Y N N -67.400 -20.074 4.994  4.752  -2.697 0.631  CAT  ED7 32 
ED7 NAZ  NAZ  N 0 1 Y N N -66.562 -20.531 5.944  5.170  -3.727 -0.119 NAZ  ED7 33 
ED7 CAU  CAU  C 0 1 Y N N -65.392 -19.905 5.821  4.140  -4.298 -0.679 CAU  ED7 34 
ED7 NBI  NBI  N 0 1 Y N N -65.512 -19.069 4.799  3.021  -3.646 -0.295 NBI  ED7 35 
ED7 CAB  CAB  C 0 1 N N N -64.444 -18.142 4.286  1.648  -3.968 -0.691 CAB  ED7 36 
ED7 HAA  HAA  H 0 1 N N N -71.764 -24.029 0.009  -5.412 -2.335 -1.258 HAA  ED7 37 
ED7 HAAA HAAA H 0 0 N N N -70.916 -23.083 1.279  -4.037 -3.252 -0.596 HAAA ED7 38 
ED7 HAAB HAAB H 0 0 N N N -72.613 -23.615 1.537  -5.661 -3.452 0.105  HAAB ED7 39 
ED7 HAL  HAL  H 0 1 N N N -74.388 -22.174 0.916  -6.524 -1.884 1.686  HAL  ED7 40 
ED7 HAJ  HAJ  H 0 1 N N N -75.196 -20.072 -0.090 -6.066 -0.055 3.269  HAJ  ED7 41 
ED7 HAK  HAK  H 0 1 N N N -73.674 -18.646 -1.416 -3.975 1.233  3.092  HAK  ED7 42 
ED7 HAQ  HAQ  H 0 1 N N N -71.320 -19.350 -1.740 -2.341 0.692  1.331  HAQ  ED7 43 
ED7 HAX  HAX  H 0 1 N N N -67.534 -22.846 -0.466 -0.536 1.398  -2.179 HAX  ED7 44 
ED7 HAXA HAXA H 0 0 N N N -67.202 -21.108 -0.157 -2.081 0.649  -2.649 HAXA ED7 45 
ED7 HAM  HAM  H 0 1 N N N -65.217 -21.092 1.099  -0.471 3.189  -0.541 HAM  ED7 46 
ED7 HAH  HAH  H 0 1 N N N -64.001 -21.693 3.160  -1.692 5.049  0.512  HAH  ED7 47 
ED7 HAG  HAG  H 0 1 N N N -64.959 -23.315 4.754  -4.154 5.084  0.475  HAG  ED7 48 
ED7 HAI  HAI  H 0 1 N N N -67.153 -24.358 4.275  -5.394 3.257  -0.615 HAI  ED7 49 
ED7 HAN  HAN  H 0 1 N N N -68.374 -23.765 2.212  -4.173 1.401  -1.677 HAN  ED7 50 
ED7 HAW  HAW  H 0 1 N N N -70.385 -20.686 1.802  0.077  1.077  0.327  HAW  ED7 51 
ED7 HAWA HAWA H 0 0 N N N -68.826 -21.197 2.600  -0.353 -0.521 0.983  HAWA ED7 52 
ED7 HAV  HAV  H 0 1 N N N -67.691 -19.603 0.939  0.880  -1.614 -0.870 HAV  ED7 53 
ED7 HAVA HAVA H 0 0 N N N -69.342 -18.920 0.681  1.310  -0.016 -1.526 HAVA ED7 54 
ED7 HAR  HAR  H 0 1 N N N -68.387 -17.089 4.690  4.371  -0.166 1.806  HAR  ED7 55 
ED7 HAO  HAO  H 0 1 N N N -70.279 -15.930 5.792  5.855  1.791  1.783  HAO  ED7 56 
ED7 HAP  HAP  H 0 1 N N N -72.969 -17.586 2.903  3.450  3.565  -1.298 HAP  ED7 57 
ED7 HAS  HAS  H 0 1 N N N -71.088 -18.790 1.834  1.979  1.598  -1.275 HAS  ED7 58 
ED7 HAY  HAY  H 0 1 N N N -66.512 -18.528 2.236  2.999  -1.241 2.102  HAY  ED7 59 
ED7 HAYA HAYA H 0 0 N N N -67.209 -17.287 3.393  1.572  -2.104 1.480  HAYA ED7 60 
ED7 HAT  HAT  H 0 1 N N N -68.424 -20.381 4.843  5.380  -2.038 1.213  HAT  ED7 61 
ED7 HAU  HAU  H 0 1 N N N -64.516 -20.051 6.435  4.175  -5.153 -1.338 HAU  ED7 62 
ED7 HAB  HAB  H 0 1 N N N -64.632 -17.916 3.226  1.395  -3.423 -1.601 HAB  ED7 63 
ED7 HABA HABA H 0 0 N N N -64.458 -17.209 4.868  1.564  -5.039 -0.873 HABA ED7 64 
ED7 HABB HABB H 0 0 N N N -63.460 -18.624 4.389  0.963  -3.680 0.107  HABB ED7 65 
# 
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 
ED7 CBA CAA  SING N N 1  
ED7 CAA HAA  SING N N 2  
ED7 CAA HAAA SING N N 3  
ED7 CAA HAAB SING N N 4  
ED7 CBF CBA  DOUB Y N 5  
ED7 CBA CAL  SING N N 6  
ED7 CAJ CAL  DOUB Y N 7  
ED7 CAL HAL  SING N N 8  
ED7 CAK CAJ  SING Y N 9  
ED7 CAJ HAJ  SING N N 10 
ED7 CAQ CAK  DOUB Y N 11 
ED7 CAK HAK  SING Y N 12 
ED7 CAQ CBF  SING N N 13 
ED7 CAQ HAQ  SING Y N 14 
ED7 SBJ CBF  SING N N 15 
ED7 OAD SBJ  DOUB N N 16 
ED7 OAE SBJ  DOUB N N 17 
ED7 SBJ NBH  SING N N 18 
ED7 CAX NBH  SING N N 19 
ED7 NBH CAW  SING N N 20 
ED7 CAX CBC  SING N N 21 
ED7 CAX HAX  SING N N 22 
ED7 CAX HAXA SING N N 23 
ED7 CBC CAM  DOUB Y N 24 
ED7 CBC CAN  SING Y N 25 
ED7 CAM CAH  SING Y N 26 
ED7 CAM HAM  SING N N 27 
ED7 CAH CAG  DOUB Y N 28 
ED7 CAH HAH  SING N N 29 
ED7 CAI CAG  SING N N 30 
ED7 CAG HAG  SING Y N 31 
ED7 CAN CAI  DOUB N N 32 
ED7 CAI HAI  SING Y N 33 
ED7 CAN HAN  SING N N 34 
ED7 CAV CAW  SING N N 35 
ED7 CAW HAW  SING N N 36 
ED7 CAW HAWA SING N N 37 
ED7 CAV NBG  SING N N 38 
ED7 CAV HAV  SING N N 39 
ED7 CAV HAVA SING N N 40 
ED7 NBG CAY  SING N N 41 
ED7 NBG CBD  SING N N 42 
ED7 CAS CBD  DOUB Y N 43 
ED7 CBD CAR  SING Y N 44 
ED7 CAR CAO  DOUB N N 45 
ED7 CAR HAR  SING N N 46 
ED7 CBB CAO  SING Y N 47 
ED7 CAO HAO  SING N N 48 
ED7 CAP CBB  DOUB N N 49 
ED7 CBB CAF  SING Y N 50 
ED7 CAF NAC  TRIP N N 51 
ED7 CAS CAP  SING Y N 52 
ED7 CAP HAP  SING Y N 53 
ED7 CAS HAS  SING N N 54 
ED7 CAY CBE  SING N N 55 
ED7 CAY HAY  SING N N 56 
ED7 CAY HAYA SING N N 57 
ED7 CBE NBI  SING Y N 58 
ED7 CBE CAT  DOUB Y N 59 
ED7 CAT NAZ  SING Y N 60 
ED7 CAT HAT  SING N N 61 
ED7 CAU NAZ  DOUB Y N 62 
ED7 NBI CAU  SING N N 63 
ED7 CAU HAU  SING Y N 64 
ED7 CAB NBI  SING N N 65 
ED7 CAB HAB  SING N N 66 
ED7 CAB HABA SING N N 67 
ED7 CAB HABB SING N N 68 
# 
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 
ED7 SMILES           ACDLabs              10.04 N#Cc4ccc(N(CCN(Cc1ccccc1)S(=O)(=O)c2ccccc2C)Cc3cncn3C)cc4                                                                                                            
ED7 InChI            InChI                1.02b InChI=1/C28H29N5O2S/c1-23-8-6-7-11-28(23)36(34,35)33(20-25-9-4-3-5-10-25)17-16-32(21-27-19-30-22-31(27)2)26-14-12-24(18-29)13-15-26/h3-15,19,22H,16-17,20-21H2,1-2H3 
ED7 InChIKey         InChI                1.02b OERKOZXSGCATSB-UHFFFAOYAC                                                                                                                                            
ED7 SMILES_CANONICAL CACTVS               3.341 Cn1cncc1CN(CCN(Cc2ccccc2)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N                                                                                                          
ED7 SMILES           CACTVS               3.341 Cn1cncc1CN(CCN(Cc2ccccc2)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N                                                                                                          
ED7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccccc1S(=O)(=O)[N@](CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4                                                                                                         
ED7 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccccc1S(=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4                                                                                                            
# 
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 
ED7 "SYSTEMATIC NAME" ACDLabs              10.04 N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-2-methylbenzenesulfonamide      
ED7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[2-[(4-cyanophenyl)-[(3-methylimidazol-4-yl)methyl]amino]ethyl]-2-methyl-N-(phenylmethyl)benzenesulfonamide 
# 
