data_0OF # _chem_comp.id 0OF _chem_comp.name "(3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H22 F3 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-03 _chem_comp.pdbx_modified_date 2012-04-20 _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 517.498 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0OF _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 4E91 _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 0OF C1 C1 C 0 1 N N S 7.240 30.043 20.031 -1.483 -1.612 -1.837 C1 IN2 1 0OF C2 C2 C 0 1 N N N 6.298 29.012 20.640 -2.589 -2.083 -0.928 C2 IN2 2 0OF N3 N3 N 0 1 N N N 5.194 29.518 21.321 -2.662 -1.676 0.337 N3 IN2 3 0OF C4 C4 C 0 1 Y N N 4.966 30.903 21.505 -1.751 -0.839 0.973 C4 IN2 4 0OF C5 C5 C 0 1 Y N N 6.012 31.738 21.932 -1.185 0.278 0.379 C5 IN2 5 0OF N6 N6 N 0 1 N N N 7.387 31.344 22.108 -1.464 0.687 -0.923 N6 IN2 6 0OF C7 C7 C 0 1 N N N 8.080 30.550 21.181 -1.591 -0.115 -1.977 C7 IN2 7 0OF O8 O8 O 0 1 N N N 6.464 27.795 20.528 -3.428 -2.846 -1.357 O8 IN2 8 0OF O9 O9 O 0 1 N N N 9.268 30.261 21.299 -1.797 0.367 -3.070 O9 IN2 9 0OF C10 C10 C 0 1 Y N N 5.751 33.112 22.115 -0.280 1.055 1.104 C10 IN2 10 0OF C11 C11 C 0 1 Y N N 4.467 33.631 21.949 0.054 0.724 2.399 C11 IN2 11 0OF C12 C12 C 0 1 Y N N 3.427 32.795 21.562 -0.510 -0.390 2.992 C12 IN2 12 0OF C13 C13 C 0 1 Y N N 3.661 31.434 21.349 -1.405 -1.166 2.286 C13 IN2 13 0OF C14 C14 C 0 1 Y N N 8.098 31.873 23.243 -1.627 2.060 -1.141 C14 IN2 14 0OF C15 C15 C 0 1 Y N N 7.766 31.437 24.543 -2.851 2.665 -0.888 C15 IN2 15 0OF C16 C16 C 0 1 Y N N 8.438 31.929 25.657 -3.007 4.020 -1.105 C16 IN2 16 0OF C17 C17 C 0 1 Y N N 9.461 32.862 25.487 -1.947 4.774 -1.573 C17 IN2 17 0OF C18 C18 C 0 1 Y N N 9.804 33.292 24.208 -0.727 4.175 -1.826 C18 IN2 18 0OF C19 C19 C 0 1 Y N N 9.126 32.806 23.093 -0.562 2.821 -1.606 C19 IN2 19 0OF C20 C20 C 0 1 N N N 4.187 35.074 22.163 1.033 1.574 3.168 C20 IN2 20 0OF F21 F21 F 0 1 N N N 5.192 35.760 22.766 0.340 2.579 3.852 F21 IN2 21 0OF F22 F22 F 0 1 N N N 3.071 35.230 22.921 1.724 0.776 4.086 F22 IN2 22 0OF F23 F23 F 0 1 N N N 3.927 35.712 20.995 1.942 2.157 2.279 F23 IN2 23 0OF C24 C24 C 0 1 N N N 4.242 28.557 21.930 -3.801 -2.150 1.127 C24 IN2 24 0OF C25 C25 C 0 1 N N N 4.199 28.674 23.457 -5.004 -1.235 0.889 C25 IN2 25 0OF C26 C26 C 0 1 Y N N 8.042 29.476 18.870 -0.147 -1.971 -1.241 C26 IN2 26 0OF C27 C27 C 0 1 Y N N 7.825 29.955 17.567 -0.020 -3.112 -0.471 C27 IN2 27 0OF C28 C28 C 0 1 Y N N 8.564 29.419 16.515 1.209 -3.452 0.077 C28 IN2 28 0OF C29 C29 C 0 1 Y N N 9.502 28.429 16.734 2.313 -2.647 -0.147 C29 IN2 29 0OF C30 C30 C 0 1 Y N N 9.746 27.929 18.016 2.186 -1.497 -0.922 C30 IN2 30 0OF C31 C31 C 0 1 Y N N 9.003 28.472 19.083 0.949 -1.163 -1.469 C31 IN2 31 0OF O32 O32 O 0 1 N N N 8.347 29.890 15.250 1.329 -4.575 0.833 O32 IN2 32 0OF C33 C33 C 0 1 Y N N 10.764 26.883 18.185 3.366 -0.630 -1.166 C33 IN2 33 0OF C34 C34 C 0 1 Y N N 11.266 26.191 17.074 3.248 0.526 -1.936 C34 IN2 34 0OF N35 N35 N 0 1 Y N N 12.212 25.215 17.129 4.294 1.297 -2.152 N35 IN2 35 0OF C36 C36 C 0 1 Y N N 12.687 24.912 18.351 5.483 1.012 -1.657 C36 IN2 36 0OF C37 C37 C 0 1 Y N N 12.267 25.524 19.517 5.681 -0.117 -0.884 C37 IN2 37 0OF C38 C38 C 0 1 Y N N 11.292 26.519 19.429 4.611 -0.956 -0.623 C38 IN2 38 0OF H1 H1 H 0 1 N N N 6.633 30.879 19.652 -1.587 -2.080 -2.816 H1 IN2 39 0OF H2 H2 H 0 1 N N N 6.559 33.774 22.388 0.164 1.926 0.644 H2 IN2 40 0OF H3 H3 H 0 1 N N N 2.435 33.198 21.425 -0.250 -0.653 4.007 H3 IN2 41 0OF H4 H4 H 0 1 N N N 2.846 30.785 21.065 -1.843 -2.035 2.753 H4 IN2 42 0OF H5 H5 H 0 1 N N N 6.978 30.710 24.675 -3.679 2.076 -0.523 H5 IN2 43 0OF H6 H6 H 0 1 N N N 8.170 31.591 26.647 -3.959 4.491 -0.908 H6 IN2 44 0OF H7 H7 H 0 1 N N N 9.987 33.250 26.347 -2.072 5.833 -1.742 H7 IN2 45 0OF H8 H8 H 0 1 N N N 10.602 34.008 24.080 0.099 4.766 -2.192 H8 IN2 46 0OF H9 H9 H 0 1 N N N 9.397 33.153 22.107 0.392 2.354 -1.800 H9 IN2 47 0OF H10 H10 H 0 1 N N N 3.236 28.754 21.531 -4.053 -3.167 0.827 H10 IN2 48 0OF H11 H11 H 0 1 N N N 4.549 27.536 21.661 -3.539 -2.137 2.185 H11 IN2 49 0OF H12 H12 H 0 1 N N N 3.482 27.944 23.861 -5.874 -1.635 1.408 H12 IN2 50 0OF H13 H13 H 0 1 N N N 5.199 28.472 23.868 -4.782 -0.237 1.267 H13 IN2 51 0OF H14 H14 H 0 1 N N N 3.886 29.690 23.738 -5.212 -1.180 -0.180 H14 IN2 52 0OF H15 H15 H 0 1 N N N 7.094 30.729 17.383 -0.881 -3.741 -0.295 H15 IN2 53 0OF H16 H16 H 0 1 N N N 10.058 28.033 15.897 3.270 -2.909 0.279 H16 IN2 54 0OF H17 H17 H 0 1 N N N 9.175 28.109 20.086 0.848 -0.275 -2.074 H17 IN2 55 0OF H18 H18 H 0 1 N N N 7.676 30.562 15.273 1.170 -4.433 1.776 H18 IN2 56 0OF H19 H19 H 0 1 N N N 10.873 26.452 16.103 2.290 0.792 -2.358 H19 IN2 57 0OF H20 H20 H 0 1 N N N 13.442 24.144 18.425 6.314 1.671 -1.859 H20 IN2 58 0OF H21 H21 H 0 1 N N N 12.683 25.239 20.472 6.660 -0.340 -0.484 H21 IN2 59 0OF H22 H22 H 0 1 N N N 10.943 27.010 20.325 4.737 -1.842 -0.018 H22 IN2 60 # 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 0OF O32 C28 SING N N 1 0OF C28 C29 DOUB Y N 2 0OF C28 C27 SING Y N 3 0OF C29 C30 SING Y N 4 0OF C34 N35 DOUB Y N 5 0OF C34 C33 SING Y N 6 0OF N35 C36 SING Y N 7 0OF C27 C26 DOUB Y N 8 0OF C30 C33 SING N N 9 0OF C30 C31 DOUB Y N 10 0OF C33 C38 DOUB Y N 11 0OF C36 C37 DOUB Y N 12 0OF C26 C31 SING Y N 13 0OF C26 C1 SING N N 14 0OF C38 C37 SING Y N 15 0OF C1 C2 SING N N 16 0OF C1 C7 SING N N 17 0OF O8 C2 DOUB N N 18 0OF C2 N3 SING N N 19 0OF F23 C20 SING N N 20 0OF C7 O9 DOUB N N 21 0OF C7 N6 SING N N 22 0OF N3 C4 SING N N 23 0OF N3 C24 SING N N 24 0OF C13 C4 DOUB Y N 25 0OF C13 C12 SING Y N 26 0OF C4 C5 SING Y N 27 0OF C12 C11 DOUB Y N 28 0OF C24 C25 SING N N 29 0OF C5 N6 SING N N 30 0OF C5 C10 DOUB Y N 31 0OF C11 C10 SING Y N 32 0OF C11 C20 SING N N 33 0OF N6 C14 SING N N 34 0OF C20 F21 SING N N 35 0OF C20 F22 SING N N 36 0OF C19 C14 DOUB Y N 37 0OF C19 C18 SING Y N 38 0OF C14 C15 SING Y N 39 0OF C18 C17 DOUB Y N 40 0OF C15 C16 DOUB Y N 41 0OF C17 C16 SING Y N 42 0OF C1 H1 SING N N 43 0OF C10 H2 SING N N 44 0OF C12 H3 SING N N 45 0OF C13 H4 SING N N 46 0OF C15 H5 SING N N 47 0OF C16 H6 SING N N 48 0OF C17 H7 SING N N 49 0OF C18 H8 SING N N 50 0OF C19 H9 SING N N 51 0OF C24 H10 SING N N 52 0OF C24 H11 SING N N 53 0OF C25 H12 SING N N 54 0OF C25 H13 SING N N 55 0OF C25 H14 SING N N 56 0OF C27 H15 SING N N 57 0OF C29 H16 SING N N 58 0OF C31 H17 SING N N 59 0OF O32 H18 SING N N 60 0OF C34 H19 SING N N 61 0OF C36 H20 SING N N 62 0OF C37 H21 SING N N 63 0OF C38 H22 SING N N 64 # 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 0OF SMILES ACDLabs 12.01 "FC(F)(F)c5ccc1c(N(C(=O)C(C(=O)N1CC)c3cc(c2cccnc2)cc(O)c3)c4ccccc4)c5" 0OF InChI InChI 1.03 "InChI=1S/C29H22F3N3O3/c1-2-34-24-11-10-21(29(30,31)32)16-25(24)35(22-8-4-3-5-9-22)28(38)26(27(34)37)20-13-19(14-23(36)15-20)18-7-6-12-33-17-18/h3-17,26,36H,2H2,1H3/t26-/m0/s1" 0OF InChIKey InChI 1.03 XKOABKQMKVLVHH-SANMLTNESA-N 0OF SMILES_CANONICAL CACTVS 3.370 "CCN1C(=O)[C@@H](C(=O)N(c2ccccc2)c3cc(ccc13)C(F)(F)F)c4cc(O)cc(c4)c5cccnc5" 0OF SMILES CACTVS 3.370 "CCN1C(=O)[CH](C(=O)N(c2ccccc2)c3cc(ccc13)C(F)(F)F)c4cc(O)cc(c4)c5cccnc5" 0OF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN1c2ccc(cc2N(C(=O)[C@H](C1=O)c3cc(cc(c3)O)c4cccnc4)c5ccccc5)C(F)(F)F" 0OF SMILES "OpenEye OEToolkits" 1.7.6 "CCN1c2ccc(cc2N(C(=O)C(C1=O)c3cc(cc(c3)O)c4cccnc4)c5ccccc5)C(F)(F)F" # 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 0OF "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione" 0OF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-1-ethyl-3-(3-oxidanyl-5-pyridin-3-yl-phenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0OF "Create component" 2012-04-03 RCSB #