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 
# 
