data_652 # _chem_comp.id 652 _chem_comp.name "2-{2-[2-(2-chlorophenyl)propan-2-yl]-1-[3'-(methylsulfonyl)biphenyl-4-yl]-1H-imidazol-4-yl}propan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H29 Cl N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-02 _chem_comp.pdbx_modified_date 2014-12-26 _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 509.059 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 652 _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 4RAK _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 652 C25 C25 C 0 1 N N N -20.774 20.083 -43.836 7.024 1.267 2.185 C25 652 1 652 S1 S1 S 0 1 N N N -22.165 19.479 -42.984 7.044 -0.271 1.222 S1 652 2 652 O2 O2 O 0 1 N N N -22.868 20.520 -42.082 8.299 -0.439 0.578 O2 652 3 652 O3 O3 O 0 1 N N N -23.260 19.063 -43.936 6.452 -1.330 1.962 O3 652 4 652 C24 C24 C 0 1 Y N N -21.831 18.057 -42.017 5.914 0.023 -0.097 C24 652 5 652 C26 C26 C 0 1 Y N N -22.046 16.788 -42.583 4.579 -0.288 0.057 C26 652 6 652 C23 C23 C 0 1 Y N N -21.339 18.204 -40.705 6.366 0.569 -1.285 C23 652 7 652 C22 C22 C 0 1 Y N N -21.088 17.093 -39.927 5.485 0.802 -2.325 C22 652 8 652 C21 C21 C 0 1 Y N N -21.314 15.820 -40.509 4.148 0.490 -2.183 C21 652 9 652 C20 C20 C 0 1 Y N N -21.790 15.640 -41.834 3.686 -0.056 -0.988 C20 652 10 652 C19 C19 C 0 1 Y N N -22.024 14.344 -42.329 2.249 -0.388 -0.827 C19 652 11 652 C28 C28 C 0 1 Y N N -21.006 13.364 -42.296 1.357 -0.155 -1.873 C28 652 12 652 C27 C27 C 0 1 Y N N -21.287 12.081 -42.812 0.022 -0.464 -1.721 C27 652 13 652 C18 C18 C 0 1 Y N N -23.302 13.992 -42.861 1.789 -0.938 0.368 C18 652 14 652 C17 C17 C 0 1 Y N N -23.570 12.677 -43.357 0.454 -1.251 0.513 C17 652 15 652 C16 C16 C 0 1 Y N N -22.551 11.686 -43.325 -0.435 -1.007 -0.527 C16 652 16 652 N2 N2 N 0 1 Y N N -22.742 10.374 -43.773 -1.791 -1.325 -0.377 N2 652 17 652 C15 C15 C 0 1 Y N N -22.506 9.866 -45.008 -2.318 -2.576 -0.179 C15 652 18 652 C11 C11 C 0 1 Y N N -22.777 8.550 -44.967 -3.653 -2.426 -0.089 C11 652 19 652 C12 C12 C 0 1 N N N -22.766 7.586 -46.194 -4.653 -3.532 0.131 C12 652 20 652 C13 C13 C 0 1 N N N -23.930 6.588 -46.000 -6.064 -2.943 0.172 C13 652 21 652 C14 C14 C 0 1 N N N -21.455 6.881 -46.459 -4.556 -4.542 -1.015 C14 652 22 652 O1 O1 O 0 1 N N N -23.053 8.411 -47.301 -4.374 -4.188 1.369 O1 652 23 652 N1 N1 N 0 1 Y N N -23.165 8.189 -43.736 -3.939 -1.123 -0.227 N1 652 24 652 C10 C10 C 0 1 Y N N -23.135 9.324 -43.017 -2.832 -0.453 -0.394 C10 652 25 652 C7 C7 C 0 1 N N N -23.566 9.308 -41.559 -2.727 1.039 -0.580 C7 652 26 652 C8 C8 C 0 1 N N N -24.997 9.899 -41.538 -1.287 1.485 -0.318 C8 652 27 652 C9 C9 C 0 1 N N N -23.597 7.873 -41.002 -3.121 1.404 -2.013 C9 652 28 652 C6 C6 C 0 1 Y N N -22.632 10.085 -40.632 -3.651 1.732 0.387 C6 652 29 652 C4 C4 C 0 1 Y N N -23.155 11.080 -39.804 -4.407 0.989 1.274 C4 652 30 652 C3 C3 C 0 1 Y N N -22.314 11.774 -38.939 -5.255 1.625 2.161 C3 652 31 652 C2 C2 C 0 1 Y N N -20.953 11.422 -38.921 -5.347 3.005 2.163 C2 652 32 652 C1 C1 C 0 1 Y N N -20.409 10.408 -39.725 -4.592 3.749 1.277 C1 652 33 652 C5 C5 C 0 1 Y N N -21.279 9.730 -40.590 -3.738 3.113 0.392 C5 652 34 652 CL1 CL1 CL 0 0 N N N -20.677 8.493 -41.651 -2.784 4.047 -0.717 CL1 652 35 652 H1 H1 H 0 1 N N N -19.999 20.376 -43.113 7.342 2.095 1.553 H1 652 36 652 H2 H2 H 0 1 N N N -20.380 19.298 -44.498 6.013 1.454 2.549 H2 652 37 652 H3 H3 H 0 1 N N N -21.064 20.958 -44.437 7.703 1.174 3.033 H3 652 38 652 H4 H4 H 0 1 N N N -22.409 16.703 -43.597 4.226 -0.711 0.986 H4 652 39 652 H5 H5 H 0 1 N N N -21.158 19.191 -40.307 7.412 0.815 -1.400 H5 652 40 652 H6 H6 H 0 1 N N N -20.732 17.189 -38.912 5.844 1.229 -3.250 H6 652 41 652 H7 H7 H 0 1 N N N -21.114 14.942 -39.913 3.461 0.673 -2.996 H7 652 42 652 H8 H8 H 0 1 N N N -20.034 13.592 -41.885 1.712 0.268 -2.801 H8 652 43 652 H9 H9 H 0 1 N N N -20.490 11.353 -42.817 -0.669 -0.284 -2.531 H9 652 44 652 H10 H10 H 0 1 N N N -24.084 14.736 -42.890 2.478 -1.120 1.180 H10 652 45 652 H11 H11 H 0 1 N N N -24.545 12.437 -43.755 0.096 -1.673 1.441 H11 652 46 652 H12 H12 H 0 1 N N N -22.162 10.419 -45.869 -1.768 -3.502 -0.109 H12 652 47 652 H13 H13 H 0 1 N N N -23.717 5.938 -45.138 -6.277 -2.443 -0.773 H13 652 48 652 H14 H14 H 0 1 N N N -24.862 7.143 -45.819 -6.788 -3.743 0.331 H14 652 49 652 H15 H15 H 0 1 N N N -24.040 5.972 -46.905 -6.134 -2.223 0.988 H15 652 50 652 H16 H16 H 0 1 N N N -21.209 6.230 -45.607 -4.768 -4.042 -1.959 H16 652 51 652 H17 H17 H 0 1 N N N -21.544 6.273 -47.371 -3.550 -4.962 -1.044 H17 652 52 652 H18 H18 H 0 1 N N N -20.658 7.627 -46.592 -5.279 -5.342 -0.856 H18 652 53 652 H19 H19 H 0 1 N N N -23.875 8.864 -47.154 -3.494 -4.586 1.414 H19 652 54 652 H20 H20 H 0 1 N N N -25.372 9.916 -40.504 -0.689 1.329 -1.216 H20 652 55 652 H21 H21 H 0 1 N N N -24.976 10.924 -41.938 -1.276 2.543 -0.054 H21 652 56 652 H22 H22 H 0 1 N N N -25.660 9.277 -42.158 -0.869 0.902 0.502 H22 652 57 652 H23 H23 H 0 1 N N N -23.912 7.895 -39.948 -4.158 1.118 -2.188 H23 652 58 652 H24 H24 H 0 1 N N N -24.308 7.269 -41.584 -3.011 2.478 -2.158 H24 652 59 652 H25 H25 H 0 1 N N N -22.593 7.429 -41.076 -2.475 0.875 -2.713 H25 652 60 652 H26 H26 H 0 1 N N N -24.210 11.311 -39.835 -4.336 -0.088 1.273 H26 652 61 652 H27 H27 H 0 1 N N N -22.695 12.558 -38.302 -5.846 1.044 2.854 H27 652 62 652 H28 H28 H 0 1 N N N -20.293 11.959 -38.255 -6.010 3.501 2.856 H28 652 63 652 H29 H29 H 0 1 N N N -19.359 10.159 -39.679 -4.664 4.826 1.278 H29 652 64 # 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 652 O1 C12 SING N N 1 652 C14 C12 SING N N 2 652 C12 C13 SING N N 3 652 C12 C11 SING N N 4 652 C15 C11 DOUB Y N 5 652 C15 N2 SING Y N 6 652 C11 N1 SING Y N 7 652 O3 S1 DOUB N N 8 652 C25 S1 SING N N 9 652 N2 C16 SING N N 10 652 N2 C10 SING Y N 11 652 N1 C10 DOUB Y N 12 652 C17 C16 DOUB Y N 13 652 C17 C18 SING Y N 14 652 C16 C27 SING Y N 15 652 C10 C7 SING N N 16 652 S1 O2 DOUB N N 17 652 S1 C24 SING N N 18 652 C18 C19 DOUB Y N 19 652 C27 C28 DOUB Y N 20 652 C26 C24 DOUB Y N 21 652 C26 C20 SING Y N 22 652 C19 C28 SING Y N 23 652 C19 C20 SING N N 24 652 C24 C23 SING Y N 25 652 C20 C21 DOUB Y N 26 652 CL1 C5 SING N N 27 652 C7 C8 SING N N 28 652 C7 C9 SING N N 29 652 C7 C6 SING N N 30 652 C23 C22 DOUB Y N 31 652 C6 C5 DOUB Y N 32 652 C6 C4 SING Y N 33 652 C5 C1 SING Y N 34 652 C21 C22 SING Y N 35 652 C4 C3 DOUB Y N 36 652 C1 C2 DOUB Y N 37 652 C3 C2 SING Y N 38 652 C25 H1 SING N N 39 652 C25 H2 SING N N 40 652 C25 H3 SING N N 41 652 C26 H4 SING N N 42 652 C23 H5 SING N N 43 652 C22 H6 SING N N 44 652 C21 H7 SING N N 45 652 C28 H8 SING N N 46 652 C27 H9 SING N N 47 652 C18 H10 SING N N 48 652 C17 H11 SING N N 49 652 C15 H12 SING N N 50 652 C13 H13 SING N N 51 652 C13 H14 SING N N 52 652 C13 H15 SING N N 53 652 C14 H16 SING N N 54 652 C14 H17 SING N N 55 652 C14 H18 SING N N 56 652 O1 H19 SING N N 57 652 C8 H20 SING N N 58 652 C8 H21 SING N N 59 652 C8 H22 SING N N 60 652 C9 H23 SING N N 61 652 C9 H24 SING N N 62 652 C9 H25 SING N N 63 652 C4 H26 SING N N 64 652 C3 H27 SING N N 65 652 C2 H28 SING N N 66 652 C1 H29 SING N N 67 # 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 652 SMILES ACDLabs 12.01 "O=S(=O)(c4cccc(c1ccc(cc1)n2cc(nc2C(c3ccccc3Cl)(C)C)C(O)(C)C)c4)C" 652 InChI InChI 1.03 "InChI=1S/C28H29ClN2O3S/c1-27(2,23-11-6-7-12-24(23)29)26-30-25(28(3,4)32)18-31(26)21-15-13-19(14-16-21)20-9-8-10-22(17-20)35(5,33)34/h6-18,32H,1-5H3" 652 InChIKey InChI 1.03 JLPURTXCSILYLW-UHFFFAOYSA-N 652 SMILES_CANONICAL CACTVS 3.385 "CC(C)(O)c1cn(c2ccc(cc2)c3cccc(c3)[S](C)(=O)=O)c(n1)C(C)(C)c4ccccc4Cl" 652 SMILES CACTVS 3.385 "CC(C)(O)c1cn(c2ccc(cc2)c3cccc(c3)[S](C)(=O)=O)c(n1)C(C)(C)c4ccccc4Cl" 652 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(c1ccccc1Cl)c2nc(cn2c3ccc(cc3)c4cccc(c4)S(=O)(=O)C)C(C)(C)O" 652 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(c1ccccc1Cl)c2nc(cn2c3ccc(cc3)c4cccc(c4)S(=O)(=O)C)C(C)(C)O" # 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 652 "SYSTEMATIC NAME" ACDLabs 12.01 "2-{2-[2-(2-chlorophenyl)propan-2-yl]-1-[3'-(methylsulfonyl)biphenyl-4-yl]-1H-imidazol-4-yl}propan-2-ol" 652 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 652 "Create component" 2014-12-02 RCSB 652 "Initial release" 2014-12-31 RCSB #