data_IMZ
# 
_chem_comp.id                                    IMZ 
_chem_comp.name                                  CIS-[4,5-BIS-(4-BROMOPHENYL)-2-(2-ETHOXY-4-METHOXYPHENYL)-4,5-DIHYDROIMIDAZOL-1-YL]-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]METHANONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H34 Br2 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-12-17 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        686.434 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IMZ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1RV1 
_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 
IMZ C4   C4   C  0 1 N N S 12.228 8.624  13.624 -0.088 -0.719 -2.164 C4   IMZ 1  
IMZ C40  C40  C  0 1 Y N N 12.851 8.946  14.979 -1.550 -0.821 -1.810 C40  IMZ 2  
IMZ C45  C45  C  0 1 Y N N 12.055 9.354  16.049 -2.507 -0.335 -2.681 C45  IMZ 3  
IMZ C44  C44  C  0 1 Y N N 12.632 9.652  17.295 -3.847 -0.429 -2.356 C44  IMZ 4  
IMZ C41  C41  C  0 1 Y N N 14.229 8.841  15.160 -1.932 -1.405 -0.617 C41  IMZ 5  
IMZ C42  C42  C  0 1 Y N N 14.807 9.135  16.385 -3.272 -1.494 -0.289 C42  IMZ 6  
IMZ C43  C43  C  0 1 Y N N 14.009 9.535  17.449 -4.231 -1.008 -1.160 C43  IMZ 7  
IMZ BR43 BR43 BR 0 0 N N N 14.779 9.826  19.111 -6.064 -1.136 -0.716 BR43 IMZ 8  
IMZ N3   N3   N  0 1 N N N 10.931 9.234  13.474 0.629  -1.929 -1.740 N3   IMZ 9  
IMZ C2   C2   C  0 1 N N N 10.065 8.355  12.888 1.543  -1.626 -0.877 C2   IMZ 10 
IMZ C20  C20  C  0 1 Y N N 8.662  8.653  12.556 2.434  -2.632 -0.263 C20  IMZ 11 
IMZ C26  C26  C  0 1 Y N N 7.610  7.690  12.620 1.904  -3.828 0.238  C26  IMZ 12 
IMZ O26  O26  O  0 1 N N N 7.938  6.373  12.881 0.570  -4.069 0.156  O26  IMZ 13 
IMZ C27  C27  C  0 1 N N N 6.903  5.605  13.472 0.347  -5.355 0.739  C27  IMZ 14 
IMZ C28  C28  C  0 1 N N N 7.458  4.307  13.954 -1.145 -5.689 0.679  C28  IMZ 15 
IMZ C25  C25  C  0 1 Y N N 6.300  8.054  12.379 2.745  -4.766 0.811  C25  IMZ 16 
IMZ C21  C21  C  0 1 Y N N 8.318  9.975  12.222 3.806  -2.389 -0.171 C21  IMZ 17 
IMZ C22  C22  C  0 1 Y N N 6.984  10.335 11.976 4.634  -3.329 0.401  C22  IMZ 18 
IMZ C23  C23  C  0 1 Y N N 5.976  9.362  12.061 4.107  -4.519 0.893  C23  IMZ 19 
IMZ O23  O23  O  0 1 N N N 4.655  9.695  11.834 4.930  -5.441 1.456  O23  IMZ 20 
IMZ C24  C24  C  0 1 N N N 4.458  10.845 10.988 6.260  -4.933 1.339  C24  IMZ 21 
IMZ N1   N1   N  0 1 N N N 10.708 7.114  12.617 1.609  -0.284 -0.576 N1   IMZ 22 
IMZ C10  C10  C  0 1 N N N 10.221 6.140  11.809 2.468  0.291  0.289  C10  IMZ 23 
IMZ O10  O10  O  0 1 N N N 10.311 4.958  12.125 2.934  -0.358 1.204  O10  IMZ 24 
IMZ N10  N10  N  0 1 N N N 9.579  6.503  10.678 2.810  1.586  0.138  N10  IMZ 25 
IMZ C15  C15  C  0 1 N N N 8.652  5.551  10.023 3.353  2.364  1.264  C15  IMZ 26 
IMZ C14  C14  C  0 1 N N N 7.387  6.256  9.561  4.619  3.084  0.788  C14  IMZ 27 
IMZ N13  N13  N  0 1 N N N 7.736  7.521  8.849  4.306  3.906  -0.386 N13  IMZ 28 
IMZ C13  C13  C  0 1 N N N 7.760  7.526  7.383  5.551  4.582  -0.772 C13  IMZ 29 
IMZ C16  C16  C  0 1 N N N 6.591  6.750  6.841  5.231  5.739  -1.721 C16  IMZ 30 
IMZ O17  O17  O  0 1 N N N 5.418  7.165  7.519  4.409  6.694  -1.047 O17  IMZ 31 
IMZ C11  C11  C  0 1 N N N 9.924  7.730  9.928  2.660  2.266  -1.159 C11  IMZ 32 
IMZ C12  C12  C  0 1 N N N 8.649  8.449  9.540  3.964  2.993  -1.482 C12  IMZ 33 
IMZ C5   C5   C  0 1 N N R 11.995 7.087  13.331 0.585  0.417  -1.369 C5   IMZ 34 
IMZ C50  C50  C  0 1 Y N N 11.892 6.258  14.636 -0.412 1.096  -0.466 C50  IMZ 35 
IMZ C51  C51  C  0 1 Y N N 10.788 6.383  15.478 -1.119 2.195  -0.919 C51  IMZ 36 
IMZ C52  C52  C  0 1 Y N N 10.739 5.706  16.707 -2.033 2.818  -0.090 C52  IMZ 37 
IMZ C55  C55  C  0 1 Y N N 12.947 5.426  15.027 -0.624 0.617  0.814  C55  IMZ 38 
IMZ C54  C54  C  0 1 Y N N 12.902 4.742  16.252 -1.534 1.243  1.645  C54  IMZ 39 
IMZ C53  C53  C  0 1 Y N N 11.802 4.894  17.088 -2.241 2.342  1.192  C53  IMZ 40 
IMZ BR53 BR53 BR 0 0 N N N 11.821 4.146  18.787 -3.492 3.194  2.325  BR53 IMZ 41 
IMZ H4   H4   H  0 1 N N N 12.987 9.025  12.913 0.033  -0.560 -3.235 H4   IMZ 42 
IMZ H45  H45  H  0 1 N N N 10.964 9.441  15.909 -2.208 0.117  -3.614 H45  IMZ 43 
IMZ H44  H44  H  0 1 N N N 12.009 9.975  18.146 -4.595 -0.049 -3.036 H44  IMZ 44 
IMZ H41  H41  H  0 1 N N N 14.871 8.521  14.322 -1.184 -1.785 0.063  H41  IMZ 45 
IMZ H42  H42  H  0 1 N N N 15.899 9.051  16.513 -3.571 -1.946 0.645  H42  IMZ 46 
IMZ H271 1H27 H  0 0 N N N 6.038  5.463  12.783 0.675  -5.345 1.778  H271 IMZ 47 
IMZ H272 2H27 H  0 0 N N N 6.374  6.163  14.280 0.910  -6.107 0.186  H272 IMZ 48 
IMZ H281 1H28 H  0 0 N N N 8.323  4.449  14.643 -1.474 -5.699 -0.361 H281 IMZ 49 
IMZ H282 2H28 H  0 0 N N N 6.644  3.703  14.419 -1.316 -6.670 1.123  H282 IMZ 50 
IMZ H283 3H28 H  0 0 N N N 7.987  3.750  13.146 -1.709 -4.937 1.231  H283 IMZ 51 
IMZ H25  H25  H  0 1 N N N 5.505  7.292  12.441 2.341  -5.692 1.194  H25  IMZ 52 
IMZ H21  H21  H  0 1 N N N 9.107  10.742 12.152 4.218  -1.467 -0.552 H21  IMZ 53 
IMZ H22  H22  H  0 1 N N N 6.729  11.377 11.717 5.695  -3.142 0.468  H22  IMZ 54 
IMZ H241 1H24 H  0 0 N N N 4.994  10.708 10.020 6.967  -5.679 1.702  H241 IMZ 55 
IMZ H242 2H24 H  0 0 N N N 3.392  11.114 10.805 6.473  -4.708 0.294  H242 IMZ 56 
IMZ H243 3H24 H  0 0 N N N 5.013  11.723 11.394 6.355  -4.024 1.933  H243 IMZ 57 
IMZ H151 1H15 H  0 0 N N N 8.422  4.681  10.682 2.615  3.096  1.593  H151 IMZ 58 
IMZ H152 2H15 H  0 0 N N N 9.147  5.003  9.187  3.598  1.694  2.088  H152 IMZ 59 
IMZ H141 1H14 H  0 0 N N N 6.677  6.433  10.402 4.996  3.721  1.588  H141 IMZ 60 
IMZ H142 2H14 H  0 0 N N N 6.742  5.592  8.940  5.377  2.347  0.524  H142 IMZ 61 
IMZ H131 1H13 H  0 0 N N N 8.730  7.152  6.981  6.046  4.969  0.119  H131 IMZ 62 
IMZ H132 2H13 H  0 0 N N N 7.800  8.561  6.971  6.209  3.872  -1.274 H132 IMZ 63 
IMZ H161 1H16 H  0 0 N N N 6.748  5.648  6.896  6.158  6.216  -2.038 H161 IMZ 64 
IMZ H162 2H16 H  0 0 N N N 6.497  6.837  5.733  4.702  5.356  -2.594 H162 IMZ 65 
IMZ H17  H17  H  0 1 N N N 4.680  6.675  7.177  4.165  7.363  -1.701 H17  IMZ 66 
IMZ H111 1H11 H  0 0 N N N 10.577 7.520  9.049  2.445  1.533  -1.936 H111 IMZ 67 
IMZ H112 2H11 H  0 0 N N N 10.627 8.388  10.491 1.843  2.985  -1.097 H112 IMZ 68 
IMZ H121 1H12 H  0 0 N N N 8.163  8.939  10.416 3.844  3.562  -2.404 H121 IMZ 69 
IMZ H122 2H12 H  0 0 N N N 8.853  9.363  8.934  4.762  2.262  -1.608 H122 IMZ 70 
IMZ H5   H5   H  0 1 N N N 12.827 6.610  12.762 1.044  1.139  -2.044 H5   IMZ 71 
IMZ H51  H51  H  0 1 N N N 9.945  7.024  15.169 -0.956 2.566  -1.920 H51  IMZ 72 
IMZ H52  H52  H  0 1 N N N 9.866  5.812  17.373 -2.585 3.676  -0.444 H52  IMZ 73 
IMZ H55  H55  H  0 1 N N N 13.821 5.308  14.364 -0.072 -0.241 1.167  H55  IMZ 74 
IMZ H54  H54  H  0 1 N N N 13.733 4.084  16.558 -1.696 0.872  2.646  H54  IMZ 75 
# 
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 
IMZ C4  C40  SING N N 1  
IMZ C4  N3   SING N N 2  
IMZ C4  C5   SING N N 3  
IMZ C4  H4   SING N N 4  
IMZ C40 C45  DOUB Y N 5  
IMZ C40 C41  SING Y N 6  
IMZ C45 C44  SING Y N 7  
IMZ C45 H45  SING N N 8  
IMZ C44 C43  DOUB Y N 9  
IMZ C44 H44  SING N N 10 
IMZ C41 C42  DOUB Y N 11 
IMZ C41 H41  SING N N 12 
IMZ C42 C43  SING Y N 13 
IMZ C42 H42  SING N N 14 
IMZ C43 BR43 SING N N 15 
IMZ N3  C2   DOUB N N 16 
IMZ C2  C20  SING N N 17 
IMZ C2  N1   SING N N 18 
IMZ C20 C26  DOUB Y N 19 
IMZ C20 C21  SING Y N 20 
IMZ C26 O26  SING N N 21 
IMZ C26 C25  SING Y N 22 
IMZ O26 C27  SING N N 23 
IMZ C27 C28  SING N N 24 
IMZ C27 H271 SING N N 25 
IMZ C27 H272 SING N N 26 
IMZ C28 H281 SING N N 27 
IMZ C28 H282 SING N N 28 
IMZ C28 H283 SING N N 29 
IMZ C25 C23  DOUB Y N 30 
IMZ C25 H25  SING N N 31 
IMZ C21 C22  DOUB Y N 32 
IMZ C21 H21  SING N N 33 
IMZ C22 C23  SING Y N 34 
IMZ C22 H22  SING N N 35 
IMZ C23 O23  SING N N 36 
IMZ O23 C24  SING N N 37 
IMZ C24 H241 SING N N 38 
IMZ C24 H242 SING N N 39 
IMZ C24 H243 SING N N 40 
IMZ N1  C10  SING N N 41 
IMZ N1  C5   SING N N 42 
IMZ C10 O10  DOUB N N 43 
IMZ C10 N10  SING N N 44 
IMZ N10 C15  SING N N 45 
IMZ N10 C11  SING N N 46 
IMZ C15 C14  SING N N 47 
IMZ C15 H151 SING N N 48 
IMZ C15 H152 SING N N 49 
IMZ C14 N13  SING N N 50 
IMZ C14 H141 SING N N 51 
IMZ C14 H142 SING N N 52 
IMZ N13 C13  SING N N 53 
IMZ N13 C12  SING N N 54 
IMZ C13 C16  SING N N 55 
IMZ C13 H131 SING N N 56 
IMZ C13 H132 SING N N 57 
IMZ C16 O17  SING N N 58 
IMZ C16 H161 SING N N 59 
IMZ C16 H162 SING N N 60 
IMZ O17 H17  SING N N 61 
IMZ C11 C12  SING N N 62 
IMZ C11 H111 SING N N 63 
IMZ C11 H112 SING N N 64 
IMZ C12 H121 SING N N 65 
IMZ C12 H122 SING N N 66 
IMZ C5  C50  SING N N 67 
IMZ C5  H5   SING N N 68 
IMZ C50 C51  DOUB Y N 69 
IMZ C50 C55  SING Y N 70 
IMZ C51 C52  SING Y N 71 
IMZ C51 H51  SING N N 72 
IMZ C52 C53  DOUB Y N 73 
IMZ C52 H52  SING N N 74 
IMZ C55 C54  DOUB Y N 75 
IMZ C55 H55  SING N N 76 
IMZ C54 C53  SING Y N 77 
IMZ C54 H54  SING N N 78 
IMZ C53 BR53 SING N N 79 
# 
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 
IMZ SMILES           ACDLabs              10.04 Brc1ccc(cc1)C5N=C(c2ccc(OC)cc2OCC)N(C(=O)N3CCN(CCO)CC3)C5c4ccc(Br)cc4                                                                                                                                     
IMZ InChI            InChI                1.02b InChI=1/C31H34Br2N4O4/c1-3-41-27-20-25(40-2)12-13-26(27)30-34-28(21-4-8-23(32)9-5-21)29(22-6-10-24(33)11-7-22)37(30)31(39)36-16-14-35(15-17-36)18-19-38/h4-13,20,28-29,38H,3,14-19H2,1-2H3/t28-,29+/m0/s1 
IMZ InChIKey         InChI                1.02b PVRYEWOXWGDQHA-URLMMPGGBL                                                                                                                                                                                 
IMZ SMILES_CANONICAL CACTVS               3.341 CCOc1cc(OC)ccc1C2=N[C@H]([C@H](N2C(=O)N3CCN(CCO)CC3)c4ccc(Br)cc4)c5ccc(Br)cc5                                                                                                                             
IMZ SMILES           CACTVS               3.341 CCOc1cc(OC)ccc1C2=N[CH]([CH](N2C(=O)N3CCN(CCO)CC3)c4ccc(Br)cc4)c5ccc(Br)cc5                                                                                                                               
IMZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCN(CC3)CCO)c4ccc(cc4)Br)c5ccc(cc5)Br)OC                                                                                                                             
IMZ SMILES           "OpenEye OEToolkits" 1.5.0 CCOc1cc(ccc1C2=NC(C(N2C(=O)N3CCN(CC3)CCO)c4ccc(cc4)Br)c5ccc(cc5)Br)OC                                                                                                                                     
# 
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 
IMZ "SYSTEMATIC NAME" ACDLabs              10.04 2-(4-{[(4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazol-1-yl]carbonyl}piperazin-1-yl)ethanol     
IMZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxy-4-methoxy-phenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone 
# 
