data_A1A2D # _chem_comp.id A1A2D _chem_comp.name "2-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl (4-fluorophenyl)(methyl)carbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 F7 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2024-08-16 _chem_comp.pdbx_modified_date 2025-08-15 _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 509.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1A2D _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 9D6O _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 A1A2D C11 C1 C 0 1 Y N N N N N 68.312 39.428 -14.017 2.848 0.186 -0.912 C11 A1A2D 1 A1A2D C10 C2 C 0 1 Y N N N N N 69.129 40.548 -14.034 1.614 0.526 -0.379 C10 A1A2D 2 A1A2D C12 C3 C 0 1 Y N N N N N 66.965 39.545 -13.695 3.421 -1.034 -0.604 C12 A1A2D 3 A1A2D C15 C4 C 0 1 N N N N N N 66.088 38.302 -13.683 4.760 -1.404 -1.189 C15 A1A2D 4 A1A2D C16 C5 C 0 1 Y N N N N N 66.439 40.786 -13.388 2.769 -1.914 0.239 C16 A1A2D 5 A1A2D C20 C6 C 0 1 N N N N N N 73.759 40.356 -16.654 0.541 5.299 0.060 C20 A1A2D 6 A1A2D C19 C7 C 0 1 N N N N N N 71.258 40.636 -15.776 1.205 2.897 0.002 C19 A1A2D 7 A1A2D C18 C8 C 0 1 N N N N N N 72.843 39.813 -14.326 -0.209 3.517 -1.691 C18 A1A2D 8 A1A2D C17 C9 C 0 1 N N N N N N 71.637 39.812 -13.487 0.132 2.020 -1.824 C17 A1A2D 9 A1A2D C21 C10 C 0 1 N N N N N N 73.334 39.590 -17.887 -0.592 5.439 1.078 C21 A1A2D 10 A1A2D C01 C11 C 0 1 Y N N N N N 70.498 46.969 -11.004 -5.952 -1.440 -1.291 C01 A1A2D 11 A1A2D C02 C12 C 0 1 Y N N N N N 69.227 47.103 -11.603 -5.130 -0.489 -1.871 C02 A1A2D 12 A1A2D C03 C13 C 0 1 Y N N N N N 68.979 46.522 -12.844 -4.010 -0.039 -1.198 C03 A1A2D 13 A1A2D C04 C14 C 0 1 Y N N N N N 69.992 45.804 -13.498 -3.710 -0.541 0.061 C04 A1A2D 14 A1A2D C05 C15 C 0 1 Y N N N N N 71.260 45.671 -12.901 -4.536 -1.495 0.641 C05 A1A2D 15 A1A2D C06 C16 C 0 1 Y N N N N N 71.510 46.252 -11.657 -5.655 -1.942 -0.035 C06 A1A2D 16 A1A2D C07 C17 C 0 1 N N N N N N 69.735 46.002 -15.995 -2.726 0.710 1.965 C07 A1A2D 17 A1A2D C08 C18 C 0 1 N N N N N N 69.451 43.750 -14.921 -1.346 -0.383 0.280 C08 A1A2D 18 A1A2D C09 C19 C 0 1 Y N N N N N 68.605 41.803 -13.732 0.955 -0.364 0.466 C09 A1A2D 19 A1A2D C13 C20 C 0 1 Y N N N N N 67.254 41.921 -13.404 1.541 -1.580 0.778 C13 A1A2D 20 A1A2D C14 C21 C 0 1 N N N N N N 66.630 43.257 -13.056 0.831 -2.546 1.691 C14 A1A2D 21 A1A2D F01 F1 F 0 1 N N N N N N 70.744 47.542 -9.776 -7.049 -1.874 -1.949 F01 A1A2D 22 A1A2D F02 F2 F 0 1 N N N N N N 66.742 44.124 -14.095 1.614 -3.694 1.855 F02 A1A2D 23 A1A2D F03 F3 F 0 1 N N N N N N 65.317 43.072 -12.787 0.620 -1.943 2.936 F03 A1A2D 24 A1A2D F04 F4 F 0 1 N N N N N N 67.247 43.781 -11.947 -0.401 -2.899 1.130 F04 A1A2D 25 A1A2D F05 F5 F 0 1 N N N N N N 66.475 37.473 -14.681 5.778 -0.974 -0.332 F05 A1A2D 26 A1A2D F06 F6 F 0 1 N N N N N N 64.784 38.656 -13.861 4.834 -2.793 -1.340 F06 A1A2D 27 A1A2D F07 F7 F 0 1 N N N N N N 66.230 37.660 -12.480 4.910 -0.790 -2.437 F07 A1A2D 28 A1A2D N01 N1 N 0 1 N N N N N N 69.726 45.187 -14.820 -2.576 -0.087 0.745 N01 A1A2D 29 A1A2D N02 N2 N 0 1 N N N N N N 70.571 40.353 -14.390 1.031 1.763 -0.689 N02 A1A2D 30 A1A2D N03 N3 N 0 1 N N N N N N 72.692 40.264 -15.623 0.534 3.944 -0.496 N03 A1A2D 31 A1A2D O01 O1 O 0 1 N N N N N N 69.209 43.257 -15.989 -1.220 -0.963 -0.780 O01 A1A2D 32 A1A2D O02 O2 O 0 1 N N N N N N 69.465 42.954 -13.742 -0.256 -0.036 0.991 O02 A1A2D 33 A1A2D O03 O3 O 0 1 N N N N N N 70.739 41.066 -16.749 1.905 2.969 0.993 O03 A1A2D 34 A1A2D O04 O4 O 0 1 N N N N N N 74.449 39.031 -18.497 -0.345 4.574 2.188 O04 A1A2D 35 A1A2D H08 H1 H 0 1 N N N N N N 68.725 38.459 -14.255 3.360 0.872 -1.571 H08 A1A2D 36 A1A2D H09 H2 H 0 1 N N N N N N 65.393 40.879 -13.135 3.220 -2.866 0.476 H09 A1A2D 37 A1A2D H14 H3 H 0 1 N N N N N N 73.925 41.411 -16.917 0.399 6.022 -0.744 H14 A1A2D 38 A1A2D H15 H4 H 0 1 N N N N N N 74.690 39.926 -16.258 1.496 5.485 0.551 H15 A1A2D 39 A1A2D H12 H5 H 0 1 N N N N N N 73.591 40.453 -13.835 0.129 4.068 -2.569 H12 A1A2D 40 A1A2D H13 H6 H 0 1 N N N N N N 73.218 38.780 -14.373 -1.281 3.654 -1.545 H13 A1A2D 41 A1A2D H10 H7 H 0 1 N N N N N N 71.771 40.459 -12.608 -0.769 1.413 -1.743 H10 A1A2D 42 A1A2D H11 H8 H 0 1 N N N N N N 71.390 38.792 -13.157 0.640 1.826 -2.768 H11 A1A2D 43 A1A2D H17 H9 H 0 1 N N N N N N 72.636 38.791 -17.598 -0.643 6.471 1.425 H17 A1A2D 44 A1A2D H16 H10 H 0 1 N N N N N N 72.837 40.275 -18.590 -1.538 5.167 0.608 H16 A1A2D 45 A1A2D H01 H11 H 0 1 N N N N N N 68.448 47.656 -11.099 -5.363 -0.099 -2.851 H01 A1A2D 46 A1A2D H04 H12 H 0 1 N N N N N N 68.007 46.624 -13.303 -3.369 0.702 -1.651 H04 A1A2D 47 A1A2D H02 H13 H 0 1 N N N N N N 72.039 45.119 -13.406 -4.305 -1.887 1.620 H02 A1A2D 48 A1A2D H03 H14 H 0 1 N N N N N N 72.482 46.149 -11.198 -6.298 -2.683 0.416 H03 A1A2D 49 A1A2D H07 H15 H 0 1 N N N N N N 69.520 45.379 -16.876 -2.758 0.047 2.830 H07 A1A2D 50 A1A2D H05 H16 H 0 1 N N N N N N 68.968 46.785 -15.904 -1.881 1.391 2.060 H05 A1A2D 51 A1A2D H06 H17 H 0 1 N N N N N N 70.724 46.469 -16.110 -3.651 1.283 1.913 H06 A1A2D 52 A1A2D H18 H18 H 0 1 N N N N N N 74.180 38.551 -19.271 -1.025 4.611 2.874 H18 A1A2D 53 # 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 A1A2D F01 C01 SING N N 1 A1A2D C01 C02 DOUB Y N 2 A1A2D C01 C06 SING Y N 3 A1A2D C02 C03 SING Y N 4 A1A2D C03 C04 DOUB Y N 5 A1A2D C04 C05 SING Y N 6 A1A2D C04 N01 SING N N 7 A1A2D C05 C06 DOUB Y N 8 A1A2D N01 C07 SING N N 9 A1A2D N01 C08 SING N N 10 A1A2D C08 O01 DOUB N N 11 A1A2D C08 O02 SING N N 12 A1A2D O02 C09 SING N N 13 A1A2D C09 C10 DOUB Y N 14 A1A2D C09 C13 SING Y N 15 A1A2D C10 C11 SING Y N 16 A1A2D C10 N02 SING N N 17 A1A2D C11 C12 DOUB Y N 18 A1A2D C12 C15 SING N N 19 A1A2D C12 C16 SING Y N 20 A1A2D C13 C14 SING N N 21 A1A2D C13 C16 DOUB Y N 22 A1A2D C14 F02 SING N N 23 A1A2D C14 F03 SING N N 24 A1A2D C14 F04 SING N N 25 A1A2D C15 F05 SING N N 26 A1A2D C15 F06 SING N N 27 A1A2D C15 F07 SING N N 28 A1A2D N02 C17 SING N N 29 A1A2D N02 C19 SING N N 30 A1A2D C17 C18 SING N N 31 A1A2D C18 N03 SING N N 32 A1A2D N03 C19 SING N N 33 A1A2D N03 C20 SING N N 34 A1A2D C19 O03 DOUB N N 35 A1A2D C20 C21 SING N N 36 A1A2D C21 O04 SING N N 37 A1A2D C11 H08 SING N N 38 A1A2D C16 H09 SING N N 39 A1A2D C20 H14 SING N N 40 A1A2D C20 H15 SING N N 41 A1A2D C18 H12 SING N N 42 A1A2D C18 H13 SING N N 43 A1A2D C17 H10 SING N N 44 A1A2D C17 H11 SING N N 45 A1A2D C21 H17 SING N N 46 A1A2D C21 H16 SING N N 47 A1A2D C02 H01 SING N N 48 A1A2D C03 H04 SING N N 49 A1A2D C05 H02 SING N N 50 A1A2D C06 H03 SING N N 51 A1A2D C07 H07 SING N N 52 A1A2D C07 H05 SING N N 53 A1A2D C07 H06 SING N N 54 A1A2D O04 H18 SING N N 55 # 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 A1A2D SMILES ACDLabs 12.01 "OCCN1CCN(c2cc(cc(c2OC(=O)N(C)c2ccc(F)cc2)C(F)(F)F)C(F)(F)F)C1=O" A1A2D InChI InChI 1.06 "InChI=1S/C21H18F7N3O4/c1-29(14-4-2-13(22)3-5-14)19(34)35-17-15(21(26,27)28)10-12(20(23,24)25)11-16(17)31-7-6-30(8-9-32)18(31)33/h2-5,10-11,32H,6-9H2,1H3" A1A2D InChIKey InChI 1.06 SMVCNKJTRUVRLZ-UHFFFAOYSA-N A1A2D SMILES_CANONICAL CACTVS 3.385 "CN(C(=O)Oc1c(cc(cc1C(F)(F)F)C(F)(F)F)N2CCN(CCO)C2=O)c3ccc(F)cc3" A1A2D SMILES CACTVS 3.385 "CN(C(=O)Oc1c(cc(cc1C(F)(F)F)C(F)(F)F)N2CCN(CCO)C2=O)c3ccc(F)cc3" A1A2D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(c1ccc(cc1)F)C(=O)Oc2c(cc(cc2N3CCN(C3=O)CCO)C(F)(F)F)C(F)(F)F" A1A2D SMILES "OpenEye OEToolkits" 2.0.7 "CN(c1ccc(cc1)F)C(=O)Oc2c(cc(cc2N3CCN(C3=O)CCO)C(F)(F)F)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 A1A2D "SYSTEMATIC NAME" ACDLabs 12.01 "2-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl (4-fluorophenyl)(methyl)carbamate" A1A2D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[2-[3-(2-hydroxyethyl)-2-oxidanylidene-imidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] ~{N}-(4-fluorophenyl)-~{N}-methyl-carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A1A2D "Create component" 2024-08-16 RCSB A1A2D "Initial release" 2025-08-20 RCSB #