data_IMY
# 
_chem_comp.id                                    IMY 
_chem_comp.name                                  1-{[4,5-BIS(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXYPHENYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]CARBONYL}PIPERAZINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H32 Cl2 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "CIS-[4,5-BIS-(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXYPHENYL)-4,5-DIHYD ROIMIDAZOL-1-YL]-PIPERAZIN-1-YL-METHANONE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-28 
_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                        567.506 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IMY 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
IMY C1   C1   C  0 1 N N N 0.685  -11.077 -5.302 3.992  -0.948 2.521  C1   IMY 1  
IMY N2   N2   N  0 1 N N N 0.811  -10.476 -4.081 3.492  -1.608 1.374  N2   IMY 2  
IMY C3   C3   C  0 1 N N S 0.701  -9.135  -4.218 4.542  -1.503 0.374  C3   IMY 3  
IMY C4   C4   C  0 1 N N R 0.481  -8.905  -5.735 5.294  -0.246 0.864  C4   IMY 4  
IMY N5   N5   N  0 1 N N N 0.488  -10.141 -6.281 5.036  -0.194 2.333  N5   IMY 5  
IMY C13  C13  C  0 1 Y N N -0.382 -8.581  -3.285 5.380  -2.768 0.248  C13  IMY 6  
IMY C14  C14  C  0 1 Y N N -0.435 -7.220  -2.999 6.022  -3.052 -0.953 C14  IMY 7  
IMY C15  C15  C  0 1 Y N N -1.413 -6.710  -2.155 6.791  -4.210 -1.069 C15  IMY 8  
IMY C16  C16  C  0 1 Y N N -2.352 -7.563  -1.589 6.913  -5.078 0.017  C16  IMY 9  
IMY C17  C17  C  0 1 Y N N -2.310 -8.923  -1.867 6.266  -4.788 1.218  C17  IMY 10 
IMY C18  C18  C  0 1 Y N N -1.329 -9.427  -2.711 5.497  -3.629 1.334  C18  IMY 11 
IMY CL16 CL16 CL 0 0 N N N -3.587 -6.925  -0.526 7.860  -6.508 -0.126 CL16 IMY 12 
IMY C20  C20  C  0 1 Y N N -0.709 -6.972  -6.869 7.741  -0.674 1.282  C20  IMY 13 
IMY C21  C21  C  0 1 Y N N -1.858 -6.279  -7.225 9.082  -0.574 0.910  C21  IMY 14 
IMY C22  C22  C  0 1 Y N N -3.104 -6.758  -6.840 9.430  0.061  -0.282 C22  IMY 15 
IMY C23  C23  C  0 1 Y N N -3.196 -7.931  -6.100 8.437  0.597  -1.102 C23  IMY 16 
IMY C24  C24  C  0 1 Y N N -2.043 -8.620  -5.748 7.096  0.498  -0.731 C24  IMY 17 
IMY C19  C19  C  0 1 Y N N -0.791 -8.147  -6.129 6.747  -0.138 0.462  C19  IMY 18 
IMY CL22 CL22 CL 0 0 N N N -4.553 -5.885  -7.282 11.084 0.185  -0.740 CL22 IMY 19 
IMY C28  C28  C  0 1 Y N N 1.416  -14.709 -4.796 3.266  -2.376 5.939  C28  IMY 20 
IMY C29  C29  C  0 1 Y N N 1.345  -13.317 -4.557 3.834  -2.199 4.677  C29  IMY 21 
IMY C34  C34  C  0 1 Y N N 0.751  -12.468 -5.525 3.407  -1.153 3.854  C34  IMY 22 
IMY C25  C25  C  0 1 Y N N 0.239  -13.011 -6.705 2.407  -0.285 4.303  C25  IMY 23 
IMY C26  C26  C  0 1 Y N N 0.300  -14.377 -6.951 1.839  -0.462 5.565  C26  IMY 24 
IMY C27  C27  C  0 1 Y N N 0.891  -15.242 -5.998 2.269  -1.507 6.383  C27  IMY 25 
IMY O3   O3   O  0 1 N N N 1.845  -12.796 -3.401 4.807  -3.057 4.262  O3   IMY 26 
IMY C31  C31  C  0 1 N N N 0.828  -12.750 -2.404 5.637  -3.632 5.269  C31  IMY 27 
IMY C32  C32  C  0 1 N N N 0.604  -14.139 -1.823 5.474  -5.144 5.251  C32  IMY 28 
IMY C33  C33  C  0 1 N N N 1.226  -11.766 -1.314 7.080  -3.215 5.027  C33  IMY 29 
IMY O2   O2   O  0 1 N N N 0.961  -16.580 -6.238 1.715  -1.680 7.614  O2   IMY 30 
IMY C30  C30  C  0 1 N N N -0.333 -17.153 -6.134 2.200  -2.768 8.398  C30  IMY 31 
IMY C2   C2   C  0 1 N N N ?      ?       ?      2.347  -2.408 1.149  C2   IMY 32 
IMY O1   O1   O  0 1 N N N ?      ?       ?      2.344  -3.306 0.300  O1   IMY 33 
IMY N1   N1   N  0 1 N N N ?      ?       ?      1.240  -2.136 1.967  N1   IMY 34 
IMY C5   C5   C  0 1 N N N ?      ?       ?      0.019  -2.929 1.836  C5   IMY 35 
IMY C6   C6   C  0 1 N N N ?      ?       ?      -1.148 -2.051 1.392  C6   IMY 36 
IMY N3   N3   N  0 1 N N N ?      ?       ?      -1.321 -0.915 2.302  N3   IMY 37 
IMY C7   C7   C  0 1 N N N ?      ?       ?      -0.097 -0.113 2.378  C7   IMY 38 
IMY C8   C8   C  0 1 N N N ?      ?       ?      1.099  -0.956 2.827  C8   IMY 39 
IMY H3   H3   H  0 1 N N N 1.594  -8.574  -3.905 4.087  -1.332 -0.609 H3   IMY 40 
IMY H4   H4   H  0 1 N N N 1.277  -8.242  -6.105 4.804  0.641  0.440  H4   IMY 41 
IMY H14  H14  H  0 1 N N N 0.292  -6.553  -3.438 5.933  -2.382 -1.804 H14  IMY 42 
IMY H15  H15  H  0 1 N N N -1.443 -5.652  -1.939 7.290  -4.424 -2.011 H15  IMY 43 
IMY H17  H17  H  0 1 N N N -3.039 -9.588  -1.428 6.352  -5.455 2.072  H17  IMY 44 
IMY H18  H18  H  0 1 N N N -1.300 -10.485 -2.925 4.997  -3.411 2.273  H18  IMY 45 
IMY H20  H20  H  0 1 N N N 0.258  -6.595  -7.169 7.480  -1.170 2.212  H20  IMY 46 
IMY H21  H21  H  0 1 N N N -1.783 -5.368  -7.801 9.845  -0.996 1.559  H21  IMY 47 
IMY H23  H23  H  0 1 N N N -4.163 -8.306  -5.799 8.693  1.095  -2.034 H23  IMY 48 
IMY H24  H24  H  0 1 N N N -2.119 -9.531  -5.173 6.330  0.918  -1.376 H24  IMY 49 
IMY H28  H28  H  0 1 N N N 1.869  -15.363 -4.065 3.600  -3.190 6.577  H28  IMY 50 
IMY H25  H25  H  0 1 N N N -0.212 -12.359 -7.438 2.065  0.533  3.675  H25  IMY 51 
IMY H26  H26  H  0 1 N N N -0.103 -14.779 -7.869 1.063  0.218  5.905  H26  IMY 52 
IMY H31  H31  H  0 1 N N N -0.115 -12.411 -2.858 5.301  -3.239 6.234  H31  IMY 53 
IMY H321 1H32 H  0 0 N N N 0.550  -14.874 -2.639 6.076  -5.618 6.032  H321 IMY 54 
IMY H322 2H32 H  0 0 N N N 1.438  -14.395 -1.154 4.424  -5.415 5.404  H322 IMY 55 
IMY H323 3H32 H  0 0 N N N -0.338 -14.151 -1.256 5.768  -5.561 4.281  H323 IMY 56 
IMY H331 1H33 H  0 0 N N N 1.322  -12.298 -0.356 7.744  -3.615 5.799  H331 IMY 57 
IMY H332 2H33 H  0 0 N N N 2.189  -11.301 -1.573 7.166  -2.123 5.023  H332 IMY 58 
IMY H333 3H33 H  0 0 N N N 0.455  -10.987 -1.224 7.431  -3.561 4.048  H333 IMY 59 
IMY H30  H30  H  0 1 N N N -0.585 -17.301 -5.074 3.284  -2.682 8.511  H30  IMY 60 
IMY H301 1H30 H  0 0 N N N -1.070 -16.479 -6.595 1.949  -3.712 7.908  H301 IMY 61 
IMY H302 2H30 H  0 0 N N N -0.347 -18.123 -6.653 1.729  -2.735 9.383  H302 IMY 62 
IMY H51  1H5  H  0 1 N N N ?      ?       ?      -0.187 -3.373 2.818  H51  IMY 63 
IMY H52  2H5  H  0 1 N N N ?      ?       ?      0.162  -3.752 1.129  H52  IMY 64 
IMY H61  1H6  H  0 1 N N N ?      ?       ?      -0.982 -1.687 0.370  H61  IMY 65 
IMY H62  2H6  H  0 1 N N N ?      ?       ?      -2.067 -2.645 1.382  H62  IMY 66 
IMY HN3  HN3  H  0 1 N N N ?      ?       ?      -2.088 -0.331 1.969  HN3  IMY 67 
IMY H71  1H7  H  0 1 N N N ?      ?       ?      -0.250 0.707  3.089  H71  IMY 68 
IMY H72  2H7  H  0 1 N N N ?      ?       ?      0.107  0.339  1.400  H72  IMY 69 
IMY H81  1H8  H  0 1 N N N ?      ?       ?      1.992  -0.328 2.795  H81  IMY 70 
IMY H82  2H8  H  0 1 N N N ?      ?       ?      0.958  -1.308 3.855  H82  IMY 71 
# 
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 
IMY C1  N2   SING N N 1  
IMY C1  N5   DOUB N N 2  
IMY C1  C34  SING N N 3  
IMY N2  C3   SING N N 4  
IMY N2  C2   SING N N 5  
IMY C3  C4   SING N N 6  
IMY C3  C13  SING N N 7  
IMY C3  H3   SING N N 8  
IMY C4  N5   SING N N 9  
IMY C4  C19  SING N N 10 
IMY C4  H4   SING N N 11 
IMY C13 C14  SING Y N 12 
IMY C13 C18  DOUB Y N 13 
IMY C14 C15  DOUB Y N 14 
IMY C14 H14  SING N N 15 
IMY C15 C16  SING Y N 16 
IMY C15 H15  SING N N 17 
IMY C16 C17  DOUB Y N 18 
IMY C16 CL16 SING N N 19 
IMY C17 C18  SING Y N 20 
IMY C17 H17  SING N N 21 
IMY C18 H18  SING N N 22 
IMY C20 C21  SING Y N 23 
IMY C20 C19  DOUB Y N 24 
IMY C20 H20  SING N N 25 
IMY C21 C22  DOUB Y N 26 
IMY C21 H21  SING N N 27 
IMY C22 C23  SING Y N 28 
IMY C22 CL22 SING N N 29 
IMY C23 C24  DOUB Y N 30 
IMY C23 H23  SING N N 31 
IMY C24 C19  SING Y N 32 
IMY C24 H24  SING N N 33 
IMY C28 C29  DOUB Y N 34 
IMY C28 C27  SING Y N 35 
IMY C28 H28  SING N N 36 
IMY C29 C34  SING Y N 37 
IMY C29 O3   SING N N 38 
IMY C34 C25  DOUB Y N 39 
IMY C25 C26  SING Y N 40 
IMY C25 H25  SING N N 41 
IMY C26 C27  DOUB Y N 42 
IMY C26 H26  SING N N 43 
IMY C27 O2   SING N N 44 
IMY O3  C31  SING N N 45 
IMY C31 C32  SING N N 46 
IMY C31 C33  SING N N 47 
IMY C31 H31  SING N N 48 
IMY C32 H321 SING N N 49 
IMY C32 H322 SING N N 50 
IMY C32 H323 SING N N 51 
IMY C33 H331 SING N N 52 
IMY C33 H332 SING N N 53 
IMY C33 H333 SING N N 54 
IMY O2  C30  SING N N 55 
IMY C30 H30  SING N N 56 
IMY C30 H301 SING N N 57 
IMY C30 H302 SING N N 58 
IMY C2  O1   DOUB N N 59 
IMY C2  N1   SING N N 60 
IMY N1  C5   SING N N 61 
IMY N1  C8   SING N N 62 
IMY C5  C6   SING N N 63 
IMY C5  H51  SING N N 64 
IMY C5  H52  SING N N 65 
IMY C6  N3   SING N N 66 
IMY C6  H61  SING N N 67 
IMY C6  H62  SING N N 68 
IMY N3  C7   SING N N 69 
IMY N3  HN3  SING N N 70 
IMY C7  C8   SING N N 71 
IMY C7  H71  SING N N 72 
IMY C7  H72  SING N N 73 
IMY C8  H81  SING N N 74 
IMY C8  H82  SING N N 75 
# 
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 
IMY SMILES           ACDLabs              10.04 O=C(N2C(=NC(c1ccc(Cl)cc1)C2c3ccc(Cl)cc3)c4ccc(OC)cc4OC(C)C)N5CCNCC5                                                                                                                                  
IMY InChI            InChI                1.02b InChI=1/C30H32Cl2N4O3/c1-19(2)39-26-18-24(38-3)12-13-25(26)29-34-27(20-4-8-22(31)9-5-20)28(21-6-10-23(32)11-7-21)36(29)30(37)35-16-14-33-15-17-35/h4-13,18-19,27-28,33H,14-17H2,1-3H3/t27-,28+/m0/s1 
IMY InChIKey         InChI                1.02b ZXIPEZDMQNYFOO-WUFINQPMBW                                                                                                                                                                            
IMY SMILES_CANONICAL CACTVS               3.341 COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNCC3)c4ccc(Cl)cc4)c5ccc(Cl)cc5                                                                                                                        
IMY SMILES           CACTVS               3.341 COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNCC3)c4ccc(Cl)cc4)c5ccc(Cl)cc5                                                                                                                          
IMY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNCC3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC                                                                                                                          
IMY SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNCC3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)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 
IMY "SYSTEMATIC NAME" ACDLabs              10.04 1-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(1-methylethoxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazine 
IMY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-yl-methanone   
# 
