data_RQP # _chem_comp.id RQP _chem_comp.name "(5R)-5-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-3-(2-methoxyethyl)imidazolidine-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H19 F N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-21 _chem_comp.pdbx_modified_date 2020-04-03 _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 310.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RQP _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 5R4E _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 RQP C10 C1 C 0 1 N N N 3.064 32.689 13.602 1.648 -2.324 -0.441 C10 RQP 1 RQP C13 C2 C 0 1 N N N 4.642 34.379 13.187 -0.809 -2.000 -0.866 C13 RQP 2 RQP C15 C3 C 0 1 Y N N 5.199 35.897 11.147 -2.304 -0.081 -1.457 C15 RQP 3 RQP C17 C4 C 0 1 Y N N 5.166 38.318 11.298 -4.152 0.537 -0.064 C17 RQP 4 RQP C20 C5 C 0 1 Y N N 4.639 36.944 13.223 -2.761 -1.316 0.544 C20 RQP 5 RQP C21 C6 C 0 1 N N N 2.246 34.819 12.789 0.719 -0.020 -0.756 C21 RQP 6 RQP C01 C7 C 0 1 N N N 2.068 38.172 11.057 4.510 2.260 -0.509 C01 RQP 7 RQP C03 C8 C 0 1 N N N 0.953 36.555 9.775 2.340 2.566 0.460 C03 RQP 8 RQP C04 C9 C 0 1 N N N 0.515 35.732 11.003 0.858 2.254 0.240 C04 RQP 9 RQP C06 C10 C 0 1 N N N 2.390 34.010 10.544 0.363 0.139 1.432 C06 RQP 10 RQP C09 C11 C 0 1 N N R 3.365 33.917 12.588 0.443 -1.409 -0.215 C09 RQP 11 RQP C11 C12 C 0 1 N N N 2.088 31.685 13.199 2.841 -1.805 0.364 C11 RQP 12 RQP C14 C13 C 0 1 Y N N 4.849 35.784 12.494 -1.991 -1.107 -0.585 C14 RQP 13 RQP C16 C14 C 0 1 Y N N 5.358 37.159 10.545 -3.384 0.742 -1.197 C16 RQP 14 RQP C19 C15 C 0 1 Y N N 4.800 38.209 12.619 -3.838 -0.491 0.808 C19 RQP 15 RQP F18 F1 F 0 1 N N N 5.304 39.567 10.738 -5.205 1.344 0.193 F18 RQP 16 RQP N05 N1 N 0 1 N N N 1.657 34.910 11.437 0.649 0.805 0.307 N05 RQP 17 RQP N08 N2 N 0 1 N N N 3.451 33.318 11.320 0.222 -1.183 1.223 N08 RQP 18 RQP O02 O1 O 0 1 N N N 1.059 37.928 10.154 3.105 2.023 -0.617 O02 RQP 19 RQP O07 O2 O 0 1 N N N 2.140 33.849 9.362 0.244 0.668 2.519 O07 RQP 20 RQP O12 O3 O 0 1 N N N 0.781 32.055 13.714 3.966 -2.660 0.153 O12 RQP 21 RQP O22 O4 O 0 1 N N N 1.949 35.403 13.765 0.959 0.285 -1.904 O22 RQP 22 RQP H1 H1 H 0 1 N N N 4.017 32.167 13.773 1.402 -3.335 -0.116 H1 RQP 23 RQP H2 H2 H 0 1 N N N 2.710 33.126 14.547 1.902 -2.335 -1.501 H2 RQP 24 RQP H3 H3 H 0 1 N N N 5.466 33.691 12.948 -0.659 -2.075 -1.943 H3 RQP 25 RQP H4 H4 H 0 1 N N N 4.556 34.482 14.279 -0.998 -2.992 -0.456 H4 RQP 26 RQP H5 H5 H 0 1 N N N 5.350 35.004 10.559 -1.701 0.081 -2.339 H5 RQP 27 RQP H6 H6 H 0 1 N N N 4.350 36.879 14.262 -2.516 -2.118 1.224 H6 RQP 28 RQP H7 H7 H 0 1 N N N 2.090 39.244 11.302 5.021 1.817 -1.364 H7 RQP 29 RQP H8 H8 H 0 1 N N N 1.888 37.590 11.973 4.698 3.333 -0.490 H8 RQP 30 RQP H9 H9 H 0 1 N N N 3.032 37.876 10.618 4.885 1.810 0.411 H9 RQP 31 RQP H10 H10 H 0 1 N N N 0.207 36.449 8.974 2.482 3.646 0.499 H10 RQP 32 RQP H11 H11 H 0 1 N N N 1.929 36.194 9.417 2.669 2.122 1.400 H11 RQP 33 RQP H12 H12 H 0 1 N N N 0.213 36.408 11.816 0.265 2.743 1.013 H12 RQP 34 RQP H13 H13 H 0 1 N N N -0.330 35.082 10.733 0.551 2.621 -0.739 H13 RQP 35 RQP H14 H14 H 0 1 N N N 2.049 31.630 12.101 3.086 -0.794 0.039 H14 RQP 36 RQP H15 H15 H 0 1 N N N 2.379 30.705 13.605 2.586 -1.794 1.424 H15 RQP 37 RQP H16 H16 H 0 1 N N N 5.628 37.230 9.502 -3.628 1.544 -1.878 H16 RQP 38 RQP H17 H17 H 0 1 N N N 4.634 39.103 13.202 -4.437 -0.651 1.693 H17 RQP 39 RQP H18 H18 H 0 1 N N N 4.076 32.599 11.014 0.015 -1.856 1.891 H18 RQP 40 RQP H19 H19 H 0 1 N N N 0.141 31.403 13.453 4.760 -2.390 0.635 H19 RQP 41 # # 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 RQP O07 C06 DOUB N N 1 RQP C03 O02 SING N N 2 RQP C03 C04 SING N N 3 RQP O02 C01 SING N N 4 RQP C06 N08 SING N N 5 RQP C06 N05 SING N N 6 RQP C16 C15 DOUB Y N 7 RQP C16 C17 SING Y N 8 RQP F18 C17 SING N N 9 RQP C04 N05 SING N N 10 RQP C15 C14 SING Y N 11 RQP C17 C19 DOUB Y N 12 RQP N08 C09 SING N N 13 RQP N05 C21 SING N N 14 RQP C14 C13 SING N N 15 RQP C14 C20 DOUB Y N 16 RQP C09 C21 SING N N 17 RQP C09 C13 SING N N 18 RQP C09 C10 SING N N 19 RQP C19 C20 SING Y N 20 RQP C21 O22 DOUB N N 21 RQP C11 C10 SING N N 22 RQP C11 O12 SING N N 23 RQP C10 H1 SING N N 24 RQP C10 H2 SING N N 25 RQP C13 H3 SING N N 26 RQP C13 H4 SING N N 27 RQP C15 H5 SING N N 28 RQP C20 H6 SING N N 29 RQP C01 H7 SING N N 30 RQP C01 H8 SING N N 31 RQP C01 H9 SING N N 32 RQP C03 H10 SING N N 33 RQP C03 H11 SING N N 34 RQP C04 H12 SING N N 35 RQP C04 H13 SING N N 36 RQP C11 H14 SING N N 37 RQP C11 H15 SING N N 38 RQP C16 H16 SING N N 39 RQP C19 H17 SING N N 40 RQP N08 H18 SING N N 41 RQP O12 H19 SING N N 42 # # 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 RQP SMILES ACDLabs 12.01 "C(C2(Cc1ccc(cc1)F)C(=O)N(CCOC)C(N2)=O)CO" RQP InChI InChI 1.03 "InChI=1S/C15H19FN2O4/c1-22-9-7-18-13(20)15(6-8-19,17-14(18)21)10-11-2-4-12(16)5-3-11/h2-5,19H,6-10H2,1H3,(H,17,21)/t15-/m0/s1" RQP InChIKey InChI 1.03 LEFBUGONDDVZFX-HNNXBMFYSA-N RQP SMILES_CANONICAL CACTVS 3.385 "COCCN1C(=O)N[C@@](CCO)(Cc2ccc(F)cc2)C1=O" RQP SMILES CACTVS 3.385 "COCCN1C(=O)N[C](CCO)(Cc2ccc(F)cc2)C1=O" RQP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COCCN1C(=O)[C@](NC1=O)(CCO)Cc2ccc(cc2)F" RQP SMILES "OpenEye OEToolkits" 2.0.6 "COCCN1C(=O)C(NC1=O)(CCO)Cc2ccc(cc2)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 RQP "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-5-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-3-(2-methoxyethyl)imidazolidine-2,4-dione" RQP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{R})-5-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-3-(2-methoxyethyl)imidazolidine-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 RQP "Create component" 2020-02-21 RCSB RQP "Initial release" 2020-04-08 RCSB ##