data_2RY # _chem_comp.id 2RY _chem_comp.name "1-[4-(7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 F3 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-15 _chem_comp.pdbx_modified_date 2020-02-12 _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 446.489 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2RY _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 4O9S _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 2RY F1 F1 F 0 1 N N N -65.435 3.300 -2.254 -5.330 2.561 0.204 F1 2RY 1 2RY C22 C1 C 0 1 N N N -66.105 4.022 -1.374 -4.475 1.519 -0.168 C22 2RY 2 2RY F2 F2 F 0 1 N N N -67.244 4.405 -1.921 -3.976 1.760 -1.452 F2 2RY 3 2RY F3 F3 F 0 1 N N N -65.408 5.101 -1.068 -3.411 1.442 0.738 F3 2RY 4 2RY C21 C2 C 0 1 Y N N -66.352 3.206 -0.128 -5.235 0.218 -0.161 C21 2RY 5 2RY C20 C3 C 0 1 Y N N -67.666 3.040 0.326 -6.574 0.202 0.182 C20 2RY 6 2RY C19 C4 C 0 1 Y N N -67.936 2.297 1.471 -7.271 -0.992 0.189 C19 2RY 7 2RY C18 C5 C 0 1 Y N N -66.895 1.710 2.178 -6.630 -2.169 -0.148 C18 2RY 8 2RY C17 C6 C 0 1 Y N N -65.586 1.870 1.735 -5.291 -2.153 -0.491 C17 2RY 9 2RY C16 C7 C 0 1 Y N N -65.304 2.612 0.587 -4.595 -0.959 -0.502 C16 2RY 10 2RY C9 C8 C 0 1 N N N -63.843 2.727 0.184 -3.136 -0.941 -0.882 C9 2RY 11 2RY C8 C9 C 0 1 N N N -63.346 1.438 -0.447 -2.292 -1.012 0.364 C8 2RY 12 2RY O1 O1 O 0 1 N N N -64.120 0.501 -0.563 -2.822 -1.072 1.453 O1 2RY 13 2RY N4 N1 N 0 1 N N N -62.070 1.359 -0.865 -0.948 -1.010 0.268 N4 2RY 14 2RY C15 C10 C 0 1 N N N -61.578 0.100 -1.454 -0.285 -0.931 -1.043 C15 2RY 15 2RY C7 C11 C 0 1 N N N -60.570 0.343 -2.576 0.746 0.202 -1.000 C7 2RY 16 2RY C6 C12 C 0 1 N N N -61.120 2.474 -0.717 -0.105 -1.079 1.471 C6 2RY 17 2RY C5 C13 C 0 1 N N N -60.254 2.581 -1.966 0.923 0.056 1.411 C5 2RY 18 2RY N3 N2 N 0 1 N N N -59.552 1.299 -2.115 1.648 -0.003 0.141 N3 2RY 19 2RY C1 C14 C 0 1 Y N N -58.441 1.387 -2.986 2.689 0.908 0.120 C1 2RY 20 2RY C3 C15 C 0 1 Y N N -57.260 1.985 -2.548 4.031 0.468 -0.013 C3 2RY 21 2RY N1 N3 N 0 1 Y N N -58.485 0.881 -4.246 2.451 2.208 0.218 N1 2RY 22 2RY C2 C16 C 0 1 Y N N -57.426 0.955 -5.070 3.437 3.086 0.193 C2 2RY 23 2RY N2 N4 N 0 1 Y N N -56.279 1.531 -4.677 4.694 2.727 0.071 N2 2RY 24 2RY C4 C17 C 0 1 Y N N -56.167 2.051 -3.429 5.032 1.433 -0.029 C4 2RY 25 2RY S1 S1 S 0 1 Y N N -54.721 2.783 -2.914 6.595 0.656 -0.199 S1 2RY 26 2RY C11 C18 C 0 1 Y N N -55.515 3.069 -1.404 5.876 -0.954 -0.229 C11 2RY 27 2RY C10 C19 C 0 1 Y N N -56.874 2.591 -1.348 4.555 -0.894 -0.142 C10 2RY 28 2RY C12 C20 C 0 1 N N N -55.000 3.732 -0.172 6.340 -2.403 -0.346 C12 2RY 29 2RY C13 C21 C 0 1 N N N -56.264 3.615 0.721 5.147 -3.241 0.155 C13 2RY 30 2RY C14 C22 C 0 1 N N N -57.444 2.897 0.007 3.959 -2.301 -0.186 C14 2RY 31 2RY H1 H1 H 0 1 N N N -68.480 3.494 -0.219 -7.075 1.121 0.445 H1 2RY 32 2RY H2 H2 H 0 1 N N N -68.954 2.177 1.810 -8.317 -1.005 0.457 H2 2RY 33 2RY H3 H3 H 0 1 N N N -67.100 1.132 3.067 -7.175 -3.102 -0.142 H3 2RY 34 2RY H4 H4 H 0 1 N N N -64.777 1.414 2.287 -4.790 -3.073 -0.754 H4 2RY 35 2RY H5 H5 H 0 1 N N N -63.240 2.945 1.078 -2.916 -1.797 -1.520 H5 2RY 36 2RY H6 H6 H 0 1 N N N -63.734 3.547 -0.541 -2.913 -0.020 -1.421 H6 2RY 37 2RY H7 H7 H 0 1 N N N -62.434 -0.459 -1.861 0.218 -1.875 -1.256 H7 2RY 38 2RY H8 H8 H 0 1 N N N -61.094 -0.495 -0.665 -1.025 -0.728 -1.816 H8 2RY 39 2RY H9 H9 H 0 1 N N N -61.089 0.754 -3.454 1.323 0.204 -1.925 H9 2RY 40 2RY H10 H10 H 0 1 N N N -60.086 -0.607 -2.848 0.232 1.157 -0.890 H10 2RY 41 2RY H11 H11 H 0 1 N N N -60.478 2.294 0.158 -0.725 -0.965 2.360 H11 2RY 42 2RY H12 H12 H 0 1 N N N -61.677 3.412 -0.577 0.409 -2.040 1.504 H12 2RY 43 2RY H13 H13 H 0 1 N N N -59.527 3.399 -1.852 0.410 1.015 1.485 H13 2RY 44 2RY H14 H14 H 0 1 N N N -60.884 2.771 -2.847 1.625 -0.045 2.239 H14 2RY 45 2RY H15 H15 H 0 1 N N N -57.499 0.544 -6.066 3.201 4.137 0.272 H15 2RY 46 2RY H16 H16 H 0 1 N N N -54.142 3.194 0.257 6.564 -2.647 -1.385 H16 2RY 47 2RY H17 H17 H 0 1 N N N -56.003 3.047 1.626 5.061 -4.173 -0.403 H17 2RY 48 2RY H18 H18 H 0 1 N N N -58.321 3.557 -0.071 3.186 -2.409 0.575 H18 2RY 49 2RY H19 H19 H 0 1 N N N -54.721 4.780 -0.355 7.214 -2.574 0.282 H19 2RY 50 2RY H20 H20 H 0 1 N N N -56.589 4.627 1.004 5.228 -3.435 1.225 H20 2RY 51 2RY H21 H21 H 0 1 N N N -57.726 1.975 0.536 3.550 -2.509 -1.175 H21 2RY 52 # # 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 2RY C2 N2 SING Y N 1 2RY C2 N1 DOUB Y N 2 2RY N2 C4 DOUB Y N 3 2RY N1 C1 SING Y N 4 2RY C4 S1 SING Y N 5 2RY C4 C3 SING Y N 6 2RY C1 C3 DOUB Y N 7 2RY C1 N3 SING N N 8 2RY S1 C11 SING Y N 9 2RY C7 N3 SING N N 10 2RY C7 C15 SING N N 11 2RY C3 C10 SING Y N 12 2RY F1 C22 SING N N 13 2RY N3 C5 SING N N 14 2RY C5 C6 SING N N 15 2RY F2 C22 SING N N 16 2RY C15 N4 SING N N 17 2RY C11 C10 DOUB Y N 18 2RY C11 C12 SING N N 19 2RY C22 F3 SING N N 20 2RY C22 C21 SING N N 21 2RY C10 C14 SING N N 22 2RY N4 C6 SING N N 23 2RY N4 C8 SING N N 24 2RY O1 C8 DOUB N N 25 2RY C8 C9 SING N N 26 2RY C12 C13 SING N N 27 2RY C21 C20 DOUB Y N 28 2RY C21 C16 SING Y N 29 2RY C14 C13 SING N N 30 2RY C9 C16 SING N N 31 2RY C20 C19 SING Y N 32 2RY C16 C17 DOUB Y N 33 2RY C19 C18 DOUB Y N 34 2RY C17 C18 SING Y N 35 2RY C20 H1 SING N N 36 2RY C19 H2 SING N N 37 2RY C18 H3 SING N N 38 2RY C17 H4 SING N N 39 2RY C9 H5 SING N N 40 2RY C9 H6 SING N N 41 2RY C15 H7 SING N N 42 2RY C15 H8 SING N N 43 2RY C7 H9 SING N N 44 2RY C7 H10 SING N N 45 2RY C6 H11 SING N N 46 2RY C6 H12 SING N N 47 2RY C5 H13 SING N N 48 2RY C5 H14 SING N N 49 2RY C2 H15 SING N N 50 2RY C12 H16 SING N N 51 2RY C13 H17 SING N N 52 2RY C14 H18 SING N N 53 2RY C12 H19 SING N N 54 2RY C13 H20 SING N N 55 2RY C14 H21 SING N N 56 # # 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 2RY InChI InChI 1.03 "InChI=1S/C22H21F3N4OS/c23-22(24,25)16-6-2-1-4-14(16)12-18(30)28-8-10-29(11-9-28)20-19-15-5-3-7-17(15)31-21(19)27-13-26-20/h1-2,4,6,13H,3,5,7-12H2" 2RY InChIKey InChI 1.03 XMIMIFRXLOGETC-UHFFFAOYSA-N 2RY SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1ccccc1CC(=O)N2CCN(CC2)c3ncnc4sc5CCCc5c34" 2RY SMILES CACTVS 3.385 "FC(F)(F)c1ccccc1CC(=O)N2CCN(CC2)c3ncnc4sc5CCCc5c34" 2RY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CC(=O)N2CCN(CC2)c3c4c5c(sc4ncn3)CCC5)C(F)(F)F" 2RY SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CC(=O)N2CCN(CC2)c3c4c5c(sc4ncn3)CCC5)C(F)(F)F" # _pdbx_chem_comp_identifier.comp_id 2RY _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1-[4-(7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2RY "Create component" 2014-01-15 RCSB 2RY "Initial release" 2014-07-02 RCSB 2RY "Modify formula" 2020-02-12 RCSB ##