data_2RU # _chem_comp.id 2RU _chem_comp.name "1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H22 F3 N3 O2" _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 357.371 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2RU _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 4OCZ _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 2RU F23 F23 F 0 1 N N N 21.383 7.792 12.847 -7.335 0.345 0.706 F23 2RU 1 2RU C20 C20 C 0 1 N N N 20.370 8.254 12.148 -6.524 -0.672 0.191 C20 2RU 2 2RU F21 F21 F 0 1 N N N 20.783 9.001 11.134 -6.448 -1.720 1.114 F21 2RU 3 2RU F22 F22 F 0 1 N N N 19.735 7.159 11.805 -7.072 -1.144 -1.007 F22 2RU 4 2RU C19 C19 C 0 1 Y N N 19.415 9.069 12.950 -5.142 -0.130 -0.069 C19 2RU 5 2RU C18 C18 C 0 1 Y N N 19.399 10.464 12.937 -4.838 0.426 -1.298 C18 2RU 6 2RU C17 C17 C 0 1 Y N N 18.464 11.149 13.721 -3.573 0.924 -1.539 C17 2RU 7 2RU C24 C24 C 0 1 Y N N 18.510 8.369 13.724 -4.182 -0.184 0.925 C24 2RU 8 2RU C25 C25 C 0 1 Y N N 17.599 9.058 14.509 -2.914 0.312 0.690 C25 2RU 9 2RU C1 C1 C 0 1 Y N N 17.543 10.452 14.530 -2.605 0.865 -0.545 C1 2RU 10 2RU N2 N2 N 0 1 N N N 16.687 11.126 15.374 -1.321 1.368 -0.787 N2 2RU 11 2RU C3 C3 C 0 1 N N N 16.072 10.639 16.485 -0.255 0.819 -0.171 C3 2RU 12 2RU O16 O16 O 0 1 N N N 16.222 9.490 16.864 -0.396 -0.174 0.516 O16 2RU 13 2RU N4 N4 N 0 1 N N N 15.333 11.518 17.203 0.965 1.371 -0.317 N4 2RU 14 2RU C5 C5 C 0 1 N N N 14.788 11.337 18.562 2.124 0.774 0.352 C5 2RU 15 2RU C15 C15 C 0 1 N N N 13.636 10.344 18.737 3.197 1.844 0.564 C15 2RU 16 2RU C14 C14 C 0 1 N N N 12.999 10.335 20.145 4.393 1.224 1.295 C14 2RU 17 2RU N8 N8 N 0 1 N N N 12.587 11.703 20.536 4.852 0.050 0.540 N8 2RU 18 2RU C7 C7 C 0 1 N N N 13.676 12.693 20.422 3.879 -0.998 0.203 C7 2RU 19 2RU C6 C6 C 0 1 N N N 14.280 12.708 19.017 2.689 -0.353 -0.515 C6 2RU 20 2RU C9 C9 C 0 1 N N N 11.387 12.087 21.041 6.141 -0.063 0.164 C9 2RU 21 2RU O13 O13 O 0 1 N N N 11.214 13.206 21.558 6.956 0.753 0.539 O13 2RU 22 2RU C10 C10 C 0 1 N N N 10.224 11.127 21.019 6.569 -1.203 -0.724 C10 2RU 23 2RU C12 C12 C 0 1 N N N 9.733 10.971 19.603 7.957 -0.910 -1.297 C12 2RU 24 2RU C11 C11 C 0 1 N N N 9.072 11.634 21.880 6.618 -2.495 0.094 C11 2RU 25 2RU H1 H1 H 0 1 N N N 20.103 11.011 12.327 -5.592 0.471 -2.071 H1 2RU 26 2RU H2 H2 H 0 1 N N N 18.447 12.229 13.706 -3.336 1.357 -2.500 H2 2RU 27 2RU H3 H3 H 0 1 N N N 18.512 7.289 13.717 -4.423 -0.615 1.885 H3 2RU 28 2RU H4 H4 H 0 1 N N N 16.910 8.498 15.124 -2.165 0.270 1.467 H4 2RU 29 2RU H5 H5 H 0 1 N N N 16.497 12.080 15.144 -1.199 2.112 -1.397 H5 2RU 30 2RU H6 H6 H 0 1 N N N 15.133 12.392 16.760 1.077 2.163 -0.865 H6 2RU 31 2RU H7 H7 H 0 1 N N N 15.605 11.035 19.234 1.818 0.370 1.317 H7 2RU 32 2RU H8 H8 H 0 1 N N N 12.852 10.597 18.008 3.522 2.230 -0.402 H8 2RU 33 2RU H9 H9 H 0 1 N N N 14.019 9.334 18.528 2.787 2.657 1.163 H9 2RU 34 2RU H10 H10 H 0 1 N N N 12.116 9.679 20.139 5.199 1.954 1.361 H10 2RU 35 2RU H11 H11 H 0 1 N N N 13.733 9.956 20.872 4.090 0.919 2.297 H11 2RU 36 2RU H12 H12 H 0 1 N N N 14.464 12.441 21.147 4.346 -1.733 -0.451 H12 2RU 37 2RU H13 H13 H 0 1 N N N 13.275 13.692 20.649 3.536 -1.485 1.116 H13 2RU 38 2RU H14 H14 H 0 1 N N N 15.124 13.414 19.007 1.917 -1.103 -0.685 H14 2RU 39 2RU H15 H15 H 0 1 N N N 13.509 13.047 18.309 3.019 0.054 -1.471 H15 2RU 40 2RU H16 H16 H 0 1 N N N 10.553 10.149 21.399 5.855 -1.317 -1.539 H16 2RU 41 2RU H17 H17 H 0 1 N N N 8.885 10.271 19.584 8.671 -0.796 -0.481 H17 2RU 42 2RU H18 H18 H 0 1 N N N 9.410 11.949 19.217 8.267 -1.735 -1.939 H18 2RU 43 2RU H19 H19 H 0 1 N N N 10.546 10.579 18.974 7.922 0.011 -1.880 H19 2RU 44 2RU H20 H20 H 0 1 N N N 9.415 11.753 22.918 5.614 -2.751 0.431 H20 2RU 45 2RU H21 H21 H 0 1 N N N 8.726 12.604 21.494 7.010 -3.303 -0.524 H21 2RU 46 2RU H22 H22 H 0 1 N N N 8.244 10.910 21.848 7.266 -2.353 0.960 H22 2RU 47 # 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 2RU F21 C20 SING N N 1 2RU F22 C20 SING N N 2 2RU C20 F23 SING N N 3 2RU C20 C19 SING N N 4 2RU C18 C19 DOUB Y N 5 2RU C18 C17 SING Y N 6 2RU C19 C24 SING Y N 7 2RU C17 C1 DOUB Y N 8 2RU C24 C25 DOUB Y N 9 2RU C25 C1 SING Y N 10 2RU C1 N2 SING N N 11 2RU N2 C3 SING N N 12 2RU C3 O16 DOUB N N 13 2RU C3 N4 SING N N 14 2RU N4 C5 SING N N 15 2RU C5 C15 SING N N 16 2RU C5 C6 SING N N 17 2RU C15 C14 SING N N 18 2RU C6 C7 SING N N 19 2RU C12 C10 SING N N 20 2RU C14 N8 SING N N 21 2RU C7 N8 SING N N 22 2RU N8 C9 SING N N 23 2RU C10 C9 SING N N 24 2RU C10 C11 SING N N 25 2RU C9 O13 DOUB N N 26 2RU C18 H1 SING N N 27 2RU C17 H2 SING N N 28 2RU C24 H3 SING N N 29 2RU C25 H4 SING N N 30 2RU N2 H5 SING N N 31 2RU N4 H6 SING N N 32 2RU C5 H7 SING N N 33 2RU C15 H8 SING N N 34 2RU C15 H9 SING N N 35 2RU C14 H10 SING N N 36 2RU C14 H11 SING N N 37 2RU C7 H12 SING N N 38 2RU C7 H13 SING N N 39 2RU C6 H14 SING N N 40 2RU C6 H15 SING N N 41 2RU C10 H16 SING N N 42 2RU C12 H17 SING N N 43 2RU C12 H18 SING N N 44 2RU C12 H19 SING N N 45 2RU C11 H20 SING N N 46 2RU C11 H21 SING N N 47 2RU C11 H22 SING N N 48 # 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 2RU SMILES ACDLabs 12.01 "O=C(N2CCC(NC(=O)Nc1ccc(cc1)C(F)(F)F)CC2)C(C)C" 2RU InChI InChI 1.03 "InChI=1S/C17H22F3N3O2/c1-11(2)15(24)23-9-7-14(8-10-23)22-16(25)21-13-5-3-12(4-6-13)17(18,19)20/h3-6,11,14H,7-10H2,1-2H3,(H2,21,22,25)" 2RU InChIKey InChI 1.03 KKMHGEIPUCNGMV-UHFFFAOYSA-N 2RU SMILES_CANONICAL CACTVS 3.385 "CC(C)C(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C(F)(F)F" 2RU SMILES CACTVS 3.385 "CC(C)C(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C(F)(F)F" 2RU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C(F)(F)F" 2RU SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)C(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)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 2RU "SYSTEMATIC NAME" ACDLabs 12.01 "1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea" 2RU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)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 2RU "Create component" 2014-01-14 RCSB 2RU "Initial release" 2014-09-24 RCSB #