data_6OX # _chem_comp.id 6OX _chem_comp.name ;2-[2-[2-[2,6-bis(chloranyl)phenyl]propan-2-yl]-1-[2-fluoranyl-4-[3-fluoranyl-4-(hydroxymethyl)-5-methylsulfonyl-phenyl] phenyl]imidazol-4-yl]propan-2-ol ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H28 Cl2 F2 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms BMS-852927 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-17 _chem_comp.pdbx_modified_date 2020-06-17 _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 609.511 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6OX _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 5JY3 _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 6OX C1 C1 C 0 1 Y N N 65.395 24.991 5.328 1.809 3.994 -1.124 C1 6OX 1 6OX C2 C2 C 0 1 Y N N 64.951 25.212 6.655 1.256 3.846 0.134 C2 6OX 2 6OX C3 C3 C 0 1 Y N N 63.752 23.263 5.083 3.245 2.121 -0.715 C3 6OX 3 6OX C4 C4 C 0 1 Y N N 63.298 23.449 6.367 2.700 1.980 0.549 C4 6OX 4 6OX C5 C5 C 0 1 N N N 62.100 22.552 6.916 3.195 0.890 1.466 C5 6OX 5 6OX C6 C6 C 0 1 Y N N 63.883 24.427 7.122 1.702 2.839 0.971 C6 6OX 6 6OX C10 C7 C 0 1 Y N N 69.747 21.389 7.855 -3.643 -0.134 -0.394 C10 6OX 7 6OX C12 C8 C 0 1 Y N N 67.390 21.768 7.766 -1.446 -1.088 0.299 C12 6OX 8 6OX C13 C9 C 0 1 Y N N 62.346 21.066 7.004 3.583 -0.316 0.649 C13 6OX 9 6OX C14 C10 C 0 1 Y N N 64.760 20.803 7.307 1.321 -1.164 0.157 C14 6OX 10 6OX C15 C11 C 0 1 Y N N 65.082 21.451 8.490 0.646 -2.040 0.996 C15 6OX 11 6OX C16 C12 C 0 1 Y N N 61.726 19.086 7.157 4.768 -1.797 -0.382 C16 6OX 12 6OX C17 C13 C 0 1 Y N N 63.060 19.077 7.295 3.479 -2.141 -0.565 C17 6OX 13 6OX C24 C14 C 0 1 N N N 72.690 23.439 9.248 -7.197 -0.931 0.595 C24 6OX 14 6OX C25 C15 C 0 1 N N N 71.886 19.474 6.610 -6.884 0.030 -2.441 C25 6OX 15 6OX S1 S1 S 0 1 N N N 72.403 20.644 7.771 -5.926 1.056 -1.292 S1 6OX 16 6OX O1 O1 O 0 1 N N N 73.564 21.385 7.199 -4.926 1.786 -1.990 O1 6OX 17 6OX O2 O2 O 0 1 N N N 72.849 19.962 9.048 -6.786 1.700 -0.362 O2 6OX 18 6OX C22 C16 C 0 1 Y N N 71.064 21.757 8.157 -5.021 -0.100 -0.319 C22 6OX 19 6OX C23 C17 C 0 1 Y N N 71.293 22.996 8.786 -5.692 -0.973 0.518 C23 6OX 20 6OX O4 O3 O 0 1 N N N 72.782 23.208 10.728 -7.749 -1.817 -0.380 O4 6OX 21 6OX C9 C18 C 0 1 Y N N 70.174 23.799 9.070 -4.987 -1.885 1.285 C9 6OX 22 6OX F1 F1 F 0 1 N N N 70.387 24.940 9.708 -5.648 -2.736 2.100 F1 6OX 23 6OX C8 C19 C 0 1 Y N N 68.871 23.452 8.741 -3.607 -1.927 1.218 C8 6OX 24 6OX C7 C20 C 0 1 Y N N 68.654 22.228 8.104 -2.927 -1.049 0.376 C7 6OX 25 6OX C26 C21 C 0 1 Y N N 67.135 21.077 6.606 -0.767 -0.205 -0.539 C26 6OX 26 6OX C27 C22 C 0 1 Y N N 65.814 20.631 6.381 0.612 -0.244 -0.609 C27 6OX 27 6OX F2 F2 F 0 1 N N N 65.631 19.981 5.244 1.271 0.611 -1.420 F2 6OX 28 6OX C11 C23 C 0 1 Y N N 66.367 21.931 8.680 -0.731 -2.004 1.069 C11 6OX 29 6OX N2 N1 N 0 1 Y N N 63.472 20.348 7.186 2.721 -1.202 0.086 N2 6OX 30 6OX C18 C24 C 0 1 N N N 60.790 17.903 7.175 5.965 -2.539 -0.919 C18 6OX 31 6OX C19 C25 C 0 1 N N N 59.475 18.277 7.809 6.927 -1.547 -1.575 C19 6OX 32 6OX C20 C26 C 0 1 N N N 60.682 17.479 5.738 6.677 -3.256 0.230 C20 6OX 33 6OX O3 O4 O 0 1 N N N 61.318 16.911 7.988 5.536 -3.498 -1.887 O3 6OX 34 6OX N1 N2 N 0 1 Y N N 61.280 20.298 6.987 4.802 -0.680 0.360 N1 6OX 35 6OX C28 C27 C 0 1 N N N 61.689 22.943 8.367 4.413 1.393 2.243 C28 6OX 36 6OX C29 C28 C 0 1 N N N 60.910 22.686 5.903 2.086 0.507 2.447 C29 6OX 37 6OX CL1 CL1 CL 0 0 N N N 62.860 21.979 4.328 4.498 1.043 -1.245 CL1 6OX 38 6OX C21 C29 C 0 1 Y N N 64.798 24.037 4.524 2.803 3.132 -1.549 C21 6OX 39 6OX CL2 CL2 CL 0 0 N N N 63.228 24.445 8.688 1.008 2.653 2.552 CL2 6OX 40 6OX H1 H1 H 0 1 N N N 66.214 25.577 4.938 1.461 4.781 -1.777 H1 6OX 41 6OX H2 H2 H 0 1 N N N 65.416 25.956 7.284 0.476 4.516 0.464 H2 6OX 42 6OX H3 H3 H 0 1 N N N 69.567 20.420 7.413 -3.120 0.545 -1.051 H3 6OX 43 6OX H4 H4 H 0 1 N N N 64.335 21.581 9.259 1.199 -2.753 1.590 H4 6OX 44 6OX H5 H5 H 0 1 N N N 63.683 18.211 7.462 3.112 -2.993 -1.119 H5 6OX 45 6OX H6 H6 H 0 1 N N N 73.460 22.849 8.729 -7.518 -1.239 1.590 H6 6OX 46 6OX H7 H7 H 0 1 N N N 72.836 24.507 9.027 -7.542 0.085 0.400 H7 6OX 47 6OX H8 H8 H 0 1 N N N 71.028 18.914 7.010 -7.543 -0.630 -1.876 H8 6OX 48 6OX H9 H9 H 0 1 N N N 71.589 19.985 5.682 -7.481 0.671 -3.089 H9 6OX 49 6OX H10 H10 H 0 1 N N N 72.711 18.779 6.398 -6.204 -0.568 -3.047 H10 6OX 50 6OX H11 H11 H 0 1 N N N 73.639 23.475 11.038 -8.715 -1.841 -0.388 H11 6OX 51 6OX H12 H12 H 0 1 N N N 68.047 24.111 8.971 -3.057 -2.638 1.816 H12 6OX 52 6OX H13 H13 H 0 1 N N N 67.919 20.881 5.890 -1.318 0.508 -1.134 H13 6OX 53 6OX H14 H14 H 0 1 N N N 66.582 22.463 9.595 -1.256 -2.686 1.722 H14 6OX 54 6OX H15 H15 H 0 1 N N N 59.643 18.573 8.855 7.299 -0.849 -0.825 H15 6OX 55 6OX H16 H16 H 0 1 N N N 59.028 19.117 7.257 7.765 -2.089 -2.013 H16 6OX 56 6OX H17 H17 H 0 1 N N N 58.794 17.414 7.777 6.404 -0.995 -2.356 H17 6OX 57 6OX H18 H18 H 0 1 N N N 60.010 16.612 5.661 5.992 -3.962 0.698 H18 6OX 58 6OX H19 H19 H 0 1 N N N 60.279 18.310 5.140 7.543 -3.792 -0.158 H19 6OX 59 6OX H20 H20 H 0 1 N N N 61.678 17.206 5.361 7.004 -2.524 0.968 H20 6OX 60 6OX H21 H21 H 0 1 N N N 61.366 17.226 8.883 6.256 -4.014 -2.275 H21 6OX 61 6OX H22 H22 H 0 1 N N N 62.555 22.833 9.036 4.133 2.265 2.834 H22 6OX 62 6OX H23 H23 H 0 1 N N N 61.345 23.988 8.382 4.771 0.605 2.906 H23 6OX 63 6OX H24 H24 H 0 1 N N N 60.876 22.285 8.708 5.204 1.666 1.544 H24 6OX 64 6OX H25 H25 H 0 1 N N N 60.062 22.078 6.251 1.116 0.740 2.008 H25 6OX 65 6OX H26 H26 H 0 1 N N N 60.602 23.740 5.836 2.142 -0.561 2.659 H26 6OX 66 6OX H27 H27 H 0 1 N N N 61.231 22.334 4.912 2.210 1.068 3.373 H27 6OX 67 6OX H28 H28 H 0 1 N N N 65.119 23.887 3.504 3.228 3.243 -2.535 H28 6OX 68 # # 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 6OX CL1 C3 SING N N 1 6OX C21 C3 DOUB Y N 2 6OX C21 C1 SING Y N 3 6OX C3 C4 SING Y N 4 6OX F2 C27 SING N N 5 6OX C1 C2 DOUB Y N 6 6OX C20 C18 SING N N 7 6OX C29 C5 SING N N 8 6OX C4 C5 SING N N 9 6OX C4 C6 DOUB Y N 10 6OX C27 C26 DOUB Y N 11 6OX C27 C14 SING Y N 12 6OX C26 C12 SING Y N 13 6OX C25 S1 SING N N 14 6OX C2 C6 SING Y N 15 6OX C5 C13 SING N N 16 6OX C5 C28 SING N N 17 6OX N1 C13 DOUB Y N 18 6OX N1 C16 SING Y N 19 6OX C13 N2 SING Y N 20 6OX C6 CL2 SING N N 21 6OX C16 C18 SING N N 22 6OX C16 C17 DOUB Y N 23 6OX C18 C19 SING N N 24 6OX C18 O3 SING N N 25 6OX N2 C17 SING Y N 26 6OX N2 C14 SING N N 27 6OX O1 S1 DOUB N N 28 6OX C14 C15 DOUB Y N 29 6OX C12 C7 SING N N 30 6OX C12 C11 DOUB Y N 31 6OX S1 C22 SING N N 32 6OX S1 O2 DOUB N N 33 6OX C10 C7 DOUB Y N 34 6OX C10 C22 SING Y N 35 6OX C7 C8 SING Y N 36 6OX C22 C23 DOUB Y N 37 6OX C15 C11 SING Y N 38 6OX C8 C9 DOUB Y N 39 6OX C23 C9 SING Y N 40 6OX C23 C24 SING N N 41 6OX C9 F1 SING N N 42 6OX C24 O4 SING N N 43 6OX C1 H1 SING N N 44 6OX C2 H2 SING N N 45 6OX C10 H3 SING N N 46 6OX C15 H4 SING N N 47 6OX C17 H5 SING N N 48 6OX C24 H6 SING N N 49 6OX C24 H7 SING N N 50 6OX C25 H8 SING N N 51 6OX C25 H9 SING N N 52 6OX C25 H10 SING N N 53 6OX O4 H11 SING N N 54 6OX C8 H12 SING N N 55 6OX C26 H13 SING N N 56 6OX C11 H14 SING N N 57 6OX C19 H15 SING N N 58 6OX C19 H16 SING N N 59 6OX C19 H17 SING N N 60 6OX C20 H18 SING N N 61 6OX C20 H19 SING N N 62 6OX C20 H20 SING N N 63 6OX O3 H21 SING N N 64 6OX C28 H22 SING N N 65 6OX C28 H23 SING N N 66 6OX C28 H24 SING N N 67 6OX C29 H25 SING N N 68 6OX C29 H26 SING N N 69 6OX C29 H27 SING N N 70 6OX C21 H28 SING N N 71 # # 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 6OX InChI InChI 1.03 "InChI=1S/C29H28Cl2F2N2O4S/c1-28(2,26-19(30)7-6-8-20(26)31)27-34-25(29(3,4)37)14-35(27)23-10-9-16(11-22(23)33)17-12-21(32)18(15-36)24(13-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3" 6OX InChIKey InChI 1.03 HNAJDMYOTDNOBK-UHFFFAOYSA-N 6OX SMILES_CANONICAL CACTVS 3.385 "CC(C)(O)c1cn(c2ccc(cc2F)c3cc(F)c(CO)c(c3)[S](C)(=O)=O)c(n1)C(C)(C)c4c(Cl)cccc4Cl" 6OX SMILES CACTVS 3.385 "CC(C)(O)c1cn(c2ccc(cc2F)c3cc(F)c(CO)c(c3)[S](C)(=O)=O)c(n1)C(C)(C)c4c(Cl)cccc4Cl" 6OX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)(c1cn(c(n1)C(C)(C)c2c(cccc2Cl)Cl)c3ccc(cc3F)c4cc(c(c(c4)S(=O)(=O)C)CO)F)O" 6OX SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)(c1cn(c(n1)C(C)(C)c2c(cccc2Cl)Cl)c3ccc(cc3F)c4cc(c(c(c4)S(=O)(=O)C)CO)F)O" # _pdbx_chem_comp_identifier.comp_id 6OX _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "2-[2-[2-[2,6-bis(chloranyl)phenyl]propan-2-yl]-1-[2-fluoranyl-4-[3-fluoranyl-4-(hydroxymethyl)-5-methylsulfonyl-phenyl]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 6OX "Create component" 2016-05-17 RCSB 6OX "Initial release" 2016-11-02 RCSB 6OX "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6OX _pdbx_chem_comp_synonyms.name BMS-852927 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##