data_I31 # _chem_comp.id I31 _chem_comp.name "(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H32 Cl2 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-08 _chem_comp.pdbx_modified_date 2013-08-02 _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 495.483 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I31 _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 4J7D _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 I31 N1 N1 N 0 1 N N N -3.659 5.032 -0.045 0.411 1.457 -1.311 N1 I31 1 I31 C5 C5 C 0 1 N N R -3.658 3.911 -0.998 -0.880 0.965 -1.822 C5 I31 2 I31 C57 C57 C 0 1 N N N -3.386 4.398 -2.430 -1.094 1.417 -3.269 C57 I31 3 I31 C51 C51 C 0 1 Y N N -4.988 3.185 -0.896 -2.012 1.436 -0.947 C51 I31 4 I31 C4 C4 C 0 1 N N S -2.476 3.049 -0.444 -0.732 -0.567 -1.744 C4 I31 5 I31 C47 C47 C 0 1 N N N -1.168 3.438 -1.149 -0.846 -1.189 -3.137 C47 I31 6 I31 C41 C41 C 0 1 Y N N -2.690 1.552 -0.541 -1.767 -1.150 -0.817 C41 I31 7 I31 N3 N3 N 0 1 N N N -2.395 3.476 0.940 0.618 -0.768 -1.200 N3 I31 8 I31 C2 C2 C 0 1 N N N -2.939 4.629 1.071 1.186 0.374 -0.986 C2 I31 9 I31 C21 C21 C 0 1 Y N N -2.813 5.488 2.245 2.557 0.500 -0.445 C21 I31 10 I31 C56 C56 C 0 1 Y N N -5.805 3.401 0.215 -1.758 1.859 0.344 C56 I31 11 I31 C55 C55 C 0 1 Y N N -6.991 2.689 0.369 -2.796 2.291 1.148 C55 I31 12 I31 C54 C54 C 0 1 Y N N -7.362 1.758 -0.597 -4.091 2.299 0.660 C54 I31 13 I31 CL5 CL5 CL 0 0 N N N -8.808 0.803 -0.371 -5.396 2.842 1.668 CL5 I31 14 I31 C53 C53 C 0 1 Y N N -6.582 1.572 -1.741 -4.345 1.876 -0.633 C53 I31 15 I31 C52 C52 C 0 1 Y N N -5.394 2.287 -1.889 -3.305 1.449 -1.437 C52 I31 16 I31 C42 C42 C 0 1 Y N N -2.093 0.825 -1.581 -3.027 -1.458 -1.294 C42 I31 17 I31 C43 C43 C 0 1 Y N N -2.274 -0.555 -1.666 -3.977 -1.992 -0.445 C43 I31 18 I31 C44 C44 C 0 1 Y N N -3.061 -1.205 -0.716 -3.667 -2.220 0.884 C44 I31 19 I31 CL4 CL4 CL 0 0 N N N -3.330 -2.932 -0.842 -4.859 -2.892 1.952 CL4 I31 20 I31 C45 C45 C 0 1 Y N N -3.647 -0.490 0.328 -2.405 -1.913 1.362 C45 I31 21 I31 C46 C46 C 0 1 Y N N -3.461 0.886 0.414 -1.454 -1.383 0.510 C46 I31 22 I31 C22 C22 C 0 1 Y N N -1.654 5.415 3.017 3.115 1.762 -0.237 C22 I31 23 I31 C23 C23 C 0 1 Y N N -1.488 6.233 4.125 4.393 1.874 0.268 C23 I31 24 I31 C24 C24 C 0 1 Y N N -2.482 7.136 4.486 5.126 0.739 0.571 C24 I31 25 I31 C30 C30 C 0 1 N N N -2.272 7.998 5.711 6.522 0.873 1.122 C30 I31 26 I31 C32 C32 C 0 1 N N N -2.130 7.092 6.941 7.511 0.188 0.178 C32 I31 27 I31 C31 C31 C 0 1 N N N -3.467 8.934 5.905 6.880 2.355 1.248 C31 I31 28 I31 C25 C25 C 0 1 Y N N -3.666 7.224 3.722 4.584 -0.516 0.370 C25 I31 29 I31 C26 C26 C 0 1 Y N N -3.812 6.386 2.609 3.298 -0.645 -0.132 C26 I31 30 I31 O27 O27 O 0 1 N N N -4.966 6.425 1.832 2.763 -1.877 -0.324 O27 I31 31 I31 C28 C28 C 0 1 N N N -5.984 7.299 2.298 3.578 -3.000 0.017 C28 I31 32 I31 C29 C29 C 0 1 N N N -7.188 7.240 1.344 2.811 -4.293 -0.266 C29 I31 33 I31 C33 C33 C 0 1 N N N -0.992 8.831 5.551 6.591 0.213 2.501 C33 I31 34 I31 H1 H1 H 0 1 N N N -4.098 5.921 -0.177 0.669 2.388 -1.223 H1 I31 35 I31 H3 H3 H 0 1 N N N -2.417 4.917 -2.463 -1.154 2.505 -3.305 H3 I31 36 I31 H4 H4 H 0 1 N N N -3.363 3.536 -3.112 -0.260 1.078 -3.883 H4 I31 37 I31 H5 H5 H 0 1 N N N -4.183 5.090 -2.740 -2.022 0.989 -3.649 H5 I31 38 I31 H6 H6 H 0 1 N N N -0.342 2.828 -0.754 -0.061 -0.790 -3.779 H6 I31 39 I31 H7 H7 H 0 1 N N N -1.268 3.263 -2.230 -0.740 -2.271 -3.061 H7 I31 40 I31 H8 H8 H 0 1 N N N -0.956 4.502 -0.968 -1.821 -0.949 -3.563 H8 I31 41 I31 H12 H12 H 0 1 N N N -5.515 4.126 0.961 -0.747 1.852 0.725 H12 I31 42 I31 H13 H13 H 0 1 N N N -7.619 2.858 1.232 -2.597 2.622 2.156 H13 I31 43 I31 H14 H14 H 0 1 N N N -6.897 0.878 -2.506 -5.355 1.882 -1.014 H14 I31 44 I31 H15 H15 H 0 1 N N N -4.787 2.147 -2.771 -3.503 1.119 -2.446 H15 I31 45 I31 H16 H16 H 0 1 N N N -1.491 1.335 -2.318 -3.270 -1.280 -2.332 H16 I31 46 I31 H17 H17 H 0 1 N N N -1.808 -1.117 -2.462 -4.962 -2.232 -0.818 H17 I31 47 I31 H18 H18 H 0 1 N N N -4.244 -1.003 1.068 -2.162 -2.090 2.399 H18 I31 48 I31 H19 H19 H 0 1 N N N -3.914 1.441 1.222 -0.468 -1.147 0.881 H19 I31 49 I31 H20 H20 H 0 1 N N N -0.877 4.714 2.749 2.547 2.650 -0.472 H20 I31 50 I31 H21 H21 H 0 1 N N N -0.582 6.168 4.710 4.824 2.851 0.428 H21 I31 51 I31 H22 H22 H 0 1 N N N -1.977 7.711 7.837 7.462 0.658 -0.804 H22 I31 52 I31 H23 H23 H 0 1 N N N -3.044 6.492 7.062 8.521 0.285 0.577 H23 I31 53 I31 H24 H24 H 0 1 N N N -1.267 6.423 6.806 7.256 -0.868 0.088 H24 I31 54 I31 H25 H25 H 0 1 N N N -3.305 9.556 6.798 6.175 2.843 1.921 H25 I31 55 I31 H26 H26 H 0 1 N N N -3.573 9.581 5.022 7.890 2.452 1.647 H26 I31 56 I31 H27 H27 H 0 1 N N N -4.382 8.338 6.035 6.831 2.826 0.266 H27 I31 57 I31 H28 H28 H 0 1 N N N -4.444 7.924 3.990 5.161 -1.397 0.608 H28 I31 58 I31 H29 H29 H 0 1 N N N -5.596 8.327 2.335 4.490 -2.981 -0.579 H29 I31 59 I31 H30 H30 H 0 1 N N N -6.299 6.990 3.306 3.835 -2.954 1.075 H30 I31 60 I31 H31 H31 H 0 1 N N N -7.976 7.917 1.705 1.899 -4.312 0.330 H31 I31 61 I31 H32 H32 H 0 1 N N N -6.873 7.549 0.336 2.554 -4.339 -1.324 H32 I31 62 I31 H33 H33 H 0 1 N N N -7.577 6.212 1.307 3.433 -5.149 -0.006 H33 I31 63 I31 H34 H34 H 0 1 N N N -0.846 9.455 6.445 6.336 -0.843 2.411 H34 I31 64 I31 H35 H35 H 0 1 N N N -0.130 8.159 5.428 7.601 0.310 2.900 H35 I31 65 I31 H36 H36 H 0 1 N N N -1.083 9.476 4.665 5.886 0.701 3.174 H36 I31 66 # 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 I31 C57 C5 SING N N 1 I31 C52 C53 DOUB Y N 2 I31 C52 C51 SING Y N 3 I31 C53 C54 SING Y N 4 I31 C43 C42 DOUB Y N 5 I31 C43 C44 SING Y N 6 I31 C42 C41 SING Y N 7 I31 C47 C4 SING N N 8 I31 C5 C51 SING N N 9 I31 C5 C4 SING N N 10 I31 C5 N1 SING N N 11 I31 C51 C56 DOUB Y N 12 I31 CL4 C44 SING N N 13 I31 C44 C45 DOUB Y N 14 I31 C54 CL5 SING N N 15 I31 C54 C55 DOUB Y N 16 I31 C41 C4 SING N N 17 I31 C41 C46 DOUB Y N 18 I31 C4 N3 SING N N 19 I31 N1 C2 SING N N 20 I31 C56 C55 SING Y N 21 I31 C45 C46 SING Y N 22 I31 N3 C2 DOUB N N 23 I31 C2 C21 SING N N 24 I31 C29 C28 SING N N 25 I31 O27 C28 SING N N 26 I31 O27 C26 SING N N 27 I31 C21 C26 DOUB Y N 28 I31 C21 C22 SING Y N 29 I31 C26 C25 SING Y N 30 I31 C22 C23 DOUB Y N 31 I31 C25 C24 DOUB Y N 32 I31 C23 C24 SING Y N 33 I31 C24 C30 SING N N 34 I31 C33 C30 SING N N 35 I31 C30 C31 SING N N 36 I31 C30 C32 SING N N 37 I31 N1 H1 SING N N 38 I31 C57 H3 SING N N 39 I31 C57 H4 SING N N 40 I31 C57 H5 SING N N 41 I31 C47 H6 SING N N 42 I31 C47 H7 SING N N 43 I31 C47 H8 SING N N 44 I31 C56 H12 SING N N 45 I31 C55 H13 SING N N 46 I31 C53 H14 SING N N 47 I31 C52 H15 SING N N 48 I31 C42 H16 SING N N 49 I31 C43 H17 SING N N 50 I31 C45 H18 SING N N 51 I31 C46 H19 SING N N 52 I31 C22 H20 SING N N 53 I31 C23 H21 SING N N 54 I31 C32 H22 SING N N 55 I31 C32 H23 SING N N 56 I31 C32 H24 SING N N 57 I31 C31 H25 SING N N 58 I31 C31 H26 SING N N 59 I31 C31 H27 SING N N 60 I31 C25 H28 SING N N 61 I31 C28 H29 SING N N 62 I31 C28 H30 SING N N 63 I31 C29 H31 SING N N 64 I31 C29 H32 SING N N 65 I31 C29 H33 SING N N 66 I31 C33 H34 SING N N 67 I31 C33 H35 SING N N 68 I31 C33 H36 SING N N 69 # 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 I31 SMILES ACDLabs 12.01 "Clc1ccc(cc1)C4(N=C(c2ccc(cc2OCC)C(C)(C)C)NC4(c3ccc(Cl)cc3)C)C" I31 InChI InChI 1.03 "InChI=1S/C29H32Cl2N2O/c1-7-34-25-18-21(27(2,3)4)12-17-24(25)26-32-28(5,19-8-13-22(30)14-9-19)29(6,33-26)20-10-15-23(31)16-11-20/h8-18H,7H2,1-6H3,(H,32,33)/t28-,29+" I31 InChIKey InChI 1.03 OOVOROVEJRZNDO-ISILISOKSA-N I31 SMILES_CANONICAL CACTVS 3.370 "CCOc1cc(ccc1C2=N[C@@](C)(c3ccc(Cl)cc3)[C@](C)(N2)c4ccc(Cl)cc4)C(C)(C)C" I31 SMILES CACTVS 3.370 "CCOc1cc(ccc1C2=N[C](C)(c3ccc(Cl)cc3)[C](C)(N2)c4ccc(Cl)cc4)C(C)(C)C" I31 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOc1cc(ccc1C2=N[C@@]([C@@](N2)(C)c3ccc(cc3)Cl)(C)c4ccc(cc4)Cl)C(C)(C)C" I31 SMILES "OpenEye OEToolkits" 1.7.6 "CCOc1cc(ccc1C2=NC(C(N2)(C)c3ccc(cc3)Cl)(C)c4ccc(cc4)Cl)C(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 I31 "SYSTEMATIC NAME" ACDLabs 12.01 "(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole" I31 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S,5R)-2-(4-tert-butyl-2-ethoxy-phenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site I31 "Create component" 2013-03-08 RCSB I31 "Initial release" 2013-08-07 RCSB #