data_2RV # _chem_comp.id 2RV _chem_comp.name "1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 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 2014-01-14 _chem_comp.pdbx_modified_date 2014-09-19 _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 359.344 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2RV _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 4OD0 _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 2RV F23 F23 F 0 1 N N N 21.424 7.925 12.918 -5.480 -2.095 -0.272 F23 2RV 1 2RV C20 C20 C 0 1 N N N 20.551 7.346 12.119 -6.271 -1.004 0.105 C20 2RV 2 2RV F21 F21 F 0 1 N N N 21.188 6.713 11.161 -7.616 -1.292 -0.153 F21 2RV 3 2RV F22 F22 F 0 1 N N N 19.832 6.493 12.834 -6.101 -0.754 1.471 F22 2RV 4 2RV O19 O19 O 0 1 N N N 19.705 8.343 11.553 -5.879 0.149 -0.642 O19 2RV 5 2RV C18 C18 C 0 1 Y N N 18.926 9.036 12.432 -4.592 0.566 -0.505 C18 2RV 6 2RV C17 C17 C 0 1 Y N N 17.922 8.407 13.177 -3.725 -0.125 0.329 C17 2RV 7 2RV C16 C16 C 0 1 Y N N 17.147 9.127 14.078 -2.418 0.298 0.469 C16 2RV 8 2RV C24 C24 C 0 1 Y N N 19.160 10.381 12.612 -4.146 1.679 -1.202 C24 2RV 9 2RV C25 C25 C 0 1 Y N N 18.372 11.093 13.497 -2.839 2.102 -1.063 C25 2RV 10 2RV C1 C1 C 0 1 Y N N 17.353 10.489 14.236 -1.972 1.414 -0.225 C1 2RV 11 2RV N2 N2 N 0 1 N N N 16.721 11.258 15.170 -0.645 1.844 -0.083 N2 2RV 12 2RV C3 C3 C 0 1 N N N 16.111 10.800 16.272 0.338 0.943 0.115 C3 2RV 13 2RV O15 O15 O 0 1 N N N 16.089 9.611 16.531 0.089 -0.246 0.075 O15 2RV 14 2RV N4 N4 N 0 1 N N N 15.497 11.747 17.004 1.596 1.361 0.359 N4 2RV 15 2RV C5 C5 C 0 1 N N N 14.457 11.572 18.012 2.664 0.382 0.574 C5 2RV 16 2RV C14 C14 C 0 1 N N N 14.310 12.874 18.792 3.778 1.018 1.409 C14 2RV 17 2RV C13 C13 C 0 1 N N N 13.752 12.680 20.204 4.877 -0.020 1.661 C13 2RV 18 2RV N8 N8 N 0 1 N N N 12.791 11.566 20.203 5.324 -0.558 0.370 N8 2RV 19 2RV C7 C7 C 0 1 N N N 13.354 10.255 19.843 4.320 -1.112 -0.550 C7 2RV 20 2RV C6 C6 C 0 1 N N N 14.650 10.453 19.033 3.228 -0.063 -0.777 C6 2RV 21 2RV C9 C9 C 0 1 N N N 11.513 11.777 20.542 6.629 -0.545 0.035 C9 2RV 22 2RV O12 O12 O 0 1 N N N 11.183 12.796 21.136 7.447 -0.085 0.803 O12 2RV 23 2RV C10 C10 C 0 1 N N N 10.437 10.758 20.224 7.072 -1.102 -1.294 C10 2RV 24 2RV C11 C11 C 0 1 N N N 9.262 10.974 21.167 8.590 -0.965 -1.423 C11 2RV 25 2RV H1 H1 H 0 1 N N N 17.747 7.349 13.050 -4.072 -0.994 0.868 H1 2RV 26 2RV H2 H2 H 0 1 N N N 16.384 8.626 14.655 -1.743 -0.241 1.118 H2 2RV 27 2RV H3 H3 H 0 1 N N N 19.951 10.875 12.067 -4.820 2.214 -1.854 H3 2RV 28 2RV H4 H4 H 0 1 N N N 18.550 12.151 13.621 -2.491 2.969 -1.606 H4 2RV 29 2RV H5 H5 H 0 1 N N N 16.712 12.247 15.019 -0.434 2.790 -0.127 H5 2RV 30 2RV H6 H6 H 0 1 N N N 15.790 12.688 16.836 1.794 2.310 0.391 H6 2RV 31 2RV H7 H7 H 0 1 N N N 13.503 11.387 17.496 2.263 -0.483 1.102 H7 2RV 32 2RV H8 H8 H 0 1 N N N 15.300 13.346 18.871 4.196 1.868 0.871 H8 2RV 33 2RV H9 H9 H 0 1 N N N 13.630 13.537 18.237 3.370 1.355 2.362 H9 2RV 34 2RV H10 H10 H 0 1 N N N 14.576 12.452 20.896 5.716 0.454 2.170 H10 2RV 35 2RV H11 H11 H 0 1 N N N 13.245 13.601 20.528 4.483 -0.826 2.280 H11 2RV 36 2RV H12 H12 H 0 1 N N N 12.625 9.698 19.237 4.793 -1.359 -1.500 H12 2RV 37 2RV H13 H13 H 0 1 N N N 13.578 9.689 20.759 3.882 -2.010 -0.115 H13 2RV 38 2RV H14 H14 H 0 1 N N N 14.899 9.519 18.508 2.429 -0.494 -1.381 H14 2RV 39 2RV H15 H15 H 0 1 N N N 15.470 10.719 19.716 3.652 0.797 -1.296 H15 2RV 40 2RV H16 H16 H 0 1 N N N 10.104 10.885 19.183 6.794 -2.154 -1.357 H16 2RV 41 2RV H17 H17 H 0 1 N N N 10.838 9.743 20.360 6.588 -0.549 -2.099 H17 2RV 42 2RV H18 H18 H 0 1 N N N 8.474 10.239 20.946 9.075 -1.518 -0.618 H18 2RV 43 2RV H19 H19 H 0 1 N N N 9.599 10.848 22.207 8.911 -1.368 -2.384 H19 2RV 44 2RV H20 H20 H 0 1 N N N 8.865 11.991 21.030 8.868 0.087 -1.359 H20 2RV 45 # 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 2RV F21 C20 SING N N 1 2RV O19 C20 SING N N 2 2RV O19 C18 SING N N 3 2RV C20 F22 SING N N 4 2RV C20 F23 SING N N 5 2RV C18 C24 DOUB Y N 6 2RV C18 C17 SING Y N 7 2RV C24 C25 SING Y N 8 2RV C17 C16 DOUB Y N 9 2RV C25 C1 DOUB Y N 10 2RV C16 C1 SING Y N 11 2RV C1 N2 SING N N 12 2RV N2 C3 SING N N 13 2RV C3 O15 DOUB N N 14 2RV C3 N4 SING N N 15 2RV N4 C5 SING N N 16 2RV C5 C14 SING N N 17 2RV C5 C6 SING N N 18 2RV C14 C13 SING N N 19 2RV C6 C7 SING N N 20 2RV C7 N8 SING N N 21 2RV N8 C13 SING N N 22 2RV N8 C9 SING N N 23 2RV C10 C9 SING N N 24 2RV C10 C11 SING N N 25 2RV C9 O12 DOUB N N 26 2RV C17 H1 SING N N 27 2RV C16 H2 SING N N 28 2RV C24 H3 SING N N 29 2RV C25 H4 SING N N 30 2RV N2 H5 SING N N 31 2RV N4 H6 SING N N 32 2RV C5 H7 SING N N 33 2RV C14 H8 SING N N 34 2RV C14 H9 SING N N 35 2RV C13 H10 SING N N 36 2RV C13 H11 SING N N 37 2RV C7 H12 SING N N 38 2RV C7 H13 SING N N 39 2RV C6 H14 SING N N 40 2RV C6 H15 SING N N 41 2RV C10 H16 SING N N 42 2RV C10 H17 SING N N 43 2RV C11 H18 SING N N 44 2RV C11 H19 SING N N 45 2RV C11 H20 SING N N 46 # 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 2RV SMILES ACDLabs 12.01 "O=C(N2CCC(NC(=O)Nc1ccc(OC(F)(F)F)cc1)CC2)CC" 2RV InChI InChI 1.03 "InChI=1S/C16H20F3N3O3/c1-2-14(23)22-9-7-12(8-10-22)21-15(24)20-11-3-5-13(6-4-11)25-16(17,18)19/h3-6,12H,2,7-10H2,1H3,(H2,20,21,24)" 2RV InChIKey InChI 1.03 AAJMQTLFRTZCJK-UHFFFAOYSA-N 2RV SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CCC(CC1)NC(=O)Nc2ccc(OC(F)(F)F)cc2" 2RV SMILES CACTVS 3.385 "CCC(=O)N1CCC(CC1)NC(=O)Nc2ccc(OC(F)(F)F)cc2" 2RV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)OC(F)(F)F" 2RV SMILES "OpenEye OEToolkits" 1.7.6 "CCC(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)OC(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 2RV "SYSTEMATIC NAME" ACDLabs 12.01 "1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea" 2RV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethyloxy)phenyl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2RV "Create component" 2014-01-14 RCSB 2RV "Initial release" 2014-09-24 RCSB #