data_A1A2C
# 
_chem_comp.id                                    A1A2C 
_chem_comp.name                                  "2-{3-[(2R)-3-(dimethylamino)-2-hydroxypropyl]-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                               "C24 H25 F7 N4 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                        566.469 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A2C 
_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        9D6N 
_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 
A1A2C C35  C1  C 0 1 Y N N N N N 5.601  -79.046 -2.089 -3.151 -0.619 -0.165 C35  A1A2C 1  
A1A2C C28  C2  C 0 1 Y N N N N N 3.053  -79.028 -3.280 -1.314 -2.691 -0.032 C28  A1A2C 2  
A1A2C C26  C3  C 0 1 N N N N N N 2.706  -81.860 -4.949 1.385  -0.867 -0.559 C26  A1A2C 3  
A1A2C C29  C4  C 0 1 Y N N N N N 3.646  -77.840 -2.838 -2.573 -2.844 0.515  C29  A1A2C 4  
A1A2C C30  C5  C 0 1 N N N N N N 2.904  -76.504 -3.001 -2.949 -4.140 1.186  C30  A1A2C 5  
A1A2C C24  C6  C 0 1 N N N N N N -2.145 -83.401 -7.925 6.004  -2.720 1.987  C24  A1A2C 6  
A1A2C C20  C7  C 0 1 N N S N N N 0.170  -83.630 -6.300 4.602  -1.513 -0.296 C20  A1A2C 7  
A1A2C C13  C8  C 0 1 Y N N N N N 5.007  -80.236 -2.530 -1.890 -0.458 -0.716 C13  A1A2C 8  
A1A2C C02  C9  C 0 1 N N N N N N 6.326  -81.943 -3.579 -1.001 1.665  -0.545 C02  A1A2C 9  
A1A2C C04  C10 C 0 1 N N N N N N 8.060  -83.553 -4.606 -0.763 3.063  -2.526 C04  A1A2C 10 
A1A2C C05  C11 C 0 1 Y N N N N N 7.357  -83.705 -2.141 -0.164 3.875  -0.259 C05  A1A2C 11 
A1A2C C06  C12 C 0 1 Y N N N N N 8.397  -83.356 -1.277 1.158  4.284  -0.359 C06  A1A2C 12 
A1A2C C07  C13 C 0 1 Y N N N N N 8.462  -83.940 -0.018 1.631  5.297  0.453  C07  A1A2C 13 
A1A2C C08  C14 C 0 1 Y N N N N N 7.486  -84.857 0.372  0.786  5.903  1.368  C08  A1A2C 14 
A1A2C C10  C15 C 0 1 Y N N N N N 6.448  -85.193 -0.487 -0.533 5.496  1.470  C10  A1A2C 15 
A1A2C C11  C16 C 0 1 Y N N N N N 6.381  -84.607 -1.752 -1.011 4.488  0.655  C11  A1A2C 16 
A1A2C C14  C17 C 0 1 Y N N N N N 3.734  -80.233 -3.131 -0.966 -1.498 -0.649 C14  A1A2C 17 
A1A2C C16  C18 C 0 1 N N N N N N 2.912  -82.647 -2.730 0.685  -1.670 -2.588 C16  A1A2C 18 
A1A2C C17  C19 C 0 1 N N N N N N 2.313  -83.746 -3.562 2.181  -1.308 -2.662 C17  A1A2C 19 
A1A2C C19  C20 C 0 1 N N N N N N 1.643  -84.006 -6.081 3.802  -0.339 -0.863 C19  A1A2C 20 
A1A2C C22  C21 C 0 1 N N N N N N 0.093  -82.570 -7.447 5.920  -0.998 0.287  C22  A1A2C 21 
A1A2C C25  C22 C 0 1 N N N N N N -1.873 -81.180 -7.009 8.053  -1.711 1.184  C25  A1A2C 22 
A1A2C C34  C23 C 0 1 Y N N N N N 4.920  -77.847 -2.241 -3.490 -1.811 0.449  C34  A1A2C 23 
A1A2C C36  C24 C 0 1 N N N N N N 6.990  -79.080 -1.439 -4.150 0.507  -0.229 C36  A1A2C 24 
A1A2C F09  F1  F 0 1 N N N N N N 7.548  -85.432 1.609  1.250  6.892  2.162  F09  A1A2C 25 
A1A2C F31  F2  F 0 1 N N N N N N 2.889  -75.854 -1.796 -2.622 -4.074 2.545  F31  A1A2C 26 
A1A2C F32  F3  F 0 1 N N N N N N 1.621  -76.733 -3.406 -4.325 -4.355 1.047  F32  A1A2C 27 
A1A2C F33  F4  F 0 1 N N N N N N 3.552  -75.744 -3.928 -2.250 -5.194 0.588  F33  A1A2C 28 
A1A2C F37  F5  F 0 1 N N N N N N 7.431  -77.812 -1.202 -5.339 0.111  0.395  F37  A1A2C 29 
A1A2C F38  F6  F 0 1 N N N N N N 7.874  -79.713 -2.262 -3.632 1.629  0.425  F38  A1A2C 30 
A1A2C F39  F7  F 0 1 N N N N N N 6.919  -79.756 -0.257 -4.410 0.824  -1.566 F39  A1A2C 31 
A1A2C N03  N1  N 0 1 N N N N N N 7.268  -83.081 -3.469 -0.646 2.849  -1.082 N03  A1A2C 32 
A1A2C N15  N2  N 0 1 N N N N N N 3.148  -81.502 -3.579 0.311  -1.341 -1.205 N15  A1A2C 33 
A1A2C N18  N3  N 0 1 N N N N N N 2.195  -83.246 -4.918 2.491  -0.814 -1.312 N18  A1A2C 34 
A1A2C N23  N4  N 0 1 N N N N N N -1.285 -82.222 -7.869 6.689  -2.125 0.832  N23  A1A2C 35 
A1A2C O01  O1  O 0 1 N N N N N N 6.080  -81.442 -4.620 -0.821 1.456  0.639  O01  A1A2C 36 
A1A2C O12  O2  O 0 1 N N N N N N 5.720  -81.472 -2.373 -1.555 0.713  -1.320 O12  A1A2C 37 
A1A2C O21  O3  O 0 1 N N N N N N -0.335 -83.110 -5.138 4.877  -2.451 -1.339 O21  A1A2C 38 
A1A2C O27  O4  O 0 1 N N N N N N 2.750  -81.167 -5.903 1.356  -0.512 0.604  O27  A1A2C 39 
A1A2C H281 H1  H 0 0 N N N N N N 2.073  -79.010 -3.734 -0.600 -3.500 0.022  H281 A1A2C 40 
A1A2C H243 H2  H 0 0 N N N N N N -3.156 -83.104 -8.241 5.950  -1.988 2.794  H243 A1A2C 41 
A1A2C H241 H3  H 0 0 N N N N N N -1.733 -84.121 -8.647 4.996  -3.018 1.699  H241 A1A2C 42 
A1A2C H242 H4  H 0 0 N N N N N N -2.194 -83.866 -6.930 6.558  -3.595 2.328  H242 A1A2C 43 
A1A2C H201 H5  H 0 0 N N N N N N -0.385 -84.527 -6.613 4.025  -2.002 0.489  H201 A1A2C 44 
A1A2C H043 H6  H 0 0 N N N N N N 7.832  -82.941 -5.491 0.167  2.770  -3.014 H043 A1A2C 45 
A1A2C H041 H7  H 0 0 N N N N N N 9.130  -83.468 -4.368 -1.583 2.462  -2.917 H041 A1A2C 46 
A1A2C H042 H8  H 0 0 N N N N N N 7.813  -84.605 -4.813 -0.960 4.117  -2.723 H042 A1A2C 47 
A1A2C H061 H9  H 0 0 N N N N N N 9.144  -82.639 -1.585 1.818  3.811  -1.072 H061 A1A2C 48 
A1A2C H071 H10 H 0 0 N N N N N N 9.266  -83.685 0.657  2.660  5.615  0.375  H071 A1A2C 49 
A1A2C H101 H11 H 0 0 N N N N N N 5.696  -85.904 -0.178 -1.190 5.969  2.185  H101 A1A2C 50 
A1A2C H111 H12 H 0 0 N N N N N N 5.573  -84.856 -2.424 -2.042 4.174  0.732  H111 A1A2C 51 
A1A2C H161 H13 H 0 0 N N N N N N 3.863  -82.988 -2.295 0.110  -1.068 -3.293 H161 A1A2C 52 
A1A2C H162 H14 H 0 0 N N N N N N 2.217  -82.373 -1.923 0.535  -2.732 -2.783 H162 A1A2C 53 
A1A2C H171 H15 H 0 0 N N N N N N 2.966  -84.631 -3.543 2.777  -2.191 -2.893 H171 A1A2C 54 
A1A2C H172 H16 H 0 0 N N N N N N 1.320  -84.014 -3.172 2.350  -0.529 -3.405 H172 A1A2C 55 
A1A2C H191 H17 H 0 0 N N N N N N 1.718  -85.085 -5.880 3.669  0.417  -0.089 H191 A1A2C 56 
A1A2C H192 H18 H 0 0 N N N N N N 2.220  -83.760 -6.984 4.340  0.094  -1.705 H192 A1A2C 57 
A1A2C H222 H19 H 0 0 N N N N N N 0.589  -81.651 -7.100 6.498  -0.510 -0.497 H222 A1A2C 58 
A1A2C H221 H20 H 0 0 N N N N N N 0.630  -82.969 -8.320 5.710  -0.283 1.083  H221 A1A2C 59 
A1A2C H251 H21 H 0 0 N N N N N N -2.892 -80.951 -7.354 8.600  -2.564 1.585  H251 A1A2C 60 
A1A2C H253 H22 H 0 0 N N N N N N -1.910 -81.540 -5.970 8.561  -1.339 0.294  H253 A1A2C 61 
A1A2C H252 H23 H 0 0 N N N N N N -1.256 -80.271 -7.060 8.011  -0.922 1.935  H252 A1A2C 62 
A1A2C H341 H24 H 0 0 N N N N N N 5.366  -76.923 -1.903 -4.473 -1.934 0.878  H341 A1A2C 63 
A1A2C H211 H26 H 0 0 N N N N N N -1.247 -82.875 -5.266 5.390  -2.084 -2.072 H211 A1A2C 64 
# 
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 
A1A2C C02 O01  DOUB N N 1  
A1A2C C04 N03  SING N N 2  
A1A2C C05 N03  SING N N 3  
A1A2C C06 C05  DOUB Y N 4  
A1A2C C07 C06  SING Y N 5  
A1A2C C08 C07  DOUB Y N 6  
A1A2C F09 C08  SING N N 7  
A1A2C C10 C08  SING Y N 8  
A1A2C C11 C10  DOUB Y N 9  
A1A2C N03 C02  SING N N 10 
A1A2C O12 C02  SING N N 11 
A1A2C C13 O12  SING N N 12 
A1A2C C14 C13  DOUB Y N 13 
A1A2C C16 N15  SING N N 14 
A1A2C C17 C16  SING N N 15 
A1A2C N18 C17  SING N N 16 
A1A2C C20 C19  SING N N 17 
A1A2C O21 C20  SING N N 18 
A1A2C C22 C20  SING N N 19 
A1A2C N23 C22  SING N N 20 
A1A2C C24 N23  SING N N 21 
A1A2C C25 N23  SING N N 22 
A1A2C C19 N18  SING N N 23 
A1A2C C26 N18  SING N N 24 
A1A2C O27 C26  DOUB N N 25 
A1A2C N15 C14  SING N N 26 
A1A2C C28 C14  SING Y N 27 
A1A2C C29 C28  DOUB Y N 28 
A1A2C F31 C30  SING N N 29 
A1A2C F32 C30  SING N N 30 
A1A2C F33 C30  SING N N 31 
A1A2C C30 C29  SING N N 32 
A1A2C C34 C29  SING Y N 33 
A1A2C C35 C34  DOUB Y N 34 
A1A2C C36 C35  SING N N 35 
A1A2C F37 C36  SING N N 36 
A1A2C F38 C36  SING N N 37 
A1A2C F39 C36  SING N N 38 
A1A2C C05 C11  SING Y N 39 
A1A2C C13 C35  SING Y N 40 
A1A2C N15 C26  SING N N 41 
A1A2C C28 H281 SING N N 42 
A1A2C C24 H243 SING N N 43 
A1A2C C24 H241 SING N N 44 
A1A2C C24 H242 SING N N 45 
A1A2C C20 H201 SING N N 46 
A1A2C C04 H043 SING N N 47 
A1A2C C04 H041 SING N N 48 
A1A2C C04 H042 SING N N 49 
A1A2C C06 H061 SING N N 50 
A1A2C C07 H071 SING N N 51 
A1A2C C10 H101 SING N N 52 
A1A2C C11 H111 SING N N 53 
A1A2C C16 H161 SING N N 54 
A1A2C C16 H162 SING N N 55 
A1A2C C17 H171 SING N N 56 
A1A2C C17 H172 SING N N 57 
A1A2C C19 H191 SING N N 58 
A1A2C C19 H192 SING N N 59 
A1A2C C22 H222 SING N N 60 
A1A2C C22 H221 SING N N 61 
A1A2C C25 H251 SING N N 62 
A1A2C C25 H253 SING N N 63 
A1A2C C25 H252 SING N N 64 
A1A2C C34 H341 SING N N 65 
A1A2C O21 H211 SING N N 66 
# 
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 
A1A2C SMILES           ACDLabs              12.01 "OC(CN1CCN(c2cc(cc(c2OC(=O)N(C)c2ccc(F)cc2)C(F)(F)F)C(F)(F)F)C1=O)CN(C)C"                                                                                                         
A1A2C InChI            InChI                1.06  "InChI=1S/C24H25F7N4O4/c1-32(2)12-17(36)13-34-8-9-35(21(34)37)19-11-14(23(26,27)28)10-18(24(29,30)31)20(19)39-22(38)33(3)16-6-4-15(25)5-7-16/h4-7,10-11,17,36H,8-9,12-13H2,1-3H3" 
A1A2C InChIKey         InChI                1.06  XOWJYFCVFGFEFB-UHFFFAOYSA-N                                                                                                                                                       
A1A2C SMILES_CANONICAL CACTVS               3.385 "CN(C)C[C@H](O)CN1CCN(C1=O)c2cc(cc(c2OC(=O)N(C)c3ccc(F)cc3)C(F)(F)F)C(F)(F)F"                                                                                                     
A1A2C SMILES           CACTVS               3.385 "CN(C)C[CH](O)CN1CCN(C1=O)c2cc(cc(c2OC(=O)N(C)c3ccc(F)cc3)C(F)(F)F)C(F)(F)F"                                                                                                      
A1A2C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)C[C@@H](CN1CCN(C1=O)c2cc(cc(c2OC(=O)N(C)c3ccc(cc3)F)C(F)(F)F)C(F)(F)F)O"                                                                                                    
A1A2C SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)CC(CN1CCN(C1=O)c2cc(cc(c2OC(=O)N(C)c3ccc(cc3)F)C(F)(F)F)C(F)(F)F)O"                                                                                                         
# 
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 
A1A2C "SYSTEMATIC NAME" ACDLabs              12.01 "2-{3-[(2R)-3-(dimethylamino)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl}-4,6-bis(trifluoromethyl)phenyl (4-fluorophenyl)(methyl)carbamate"                             
A1A2C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[2-[3-[(2~{S})-3-(dimethylamino)-2-oxidanyl-propyl]-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 
A1A2C "Create component" 2024-08-16 RCSB 
A1A2C "Initial release"  2025-08-20 RCSB 
# 
