data_A1IUX
# 
_chem_comp.id                                    A1IUX 
_chem_comp.name                                  "3-methyl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 F3 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-21 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        307.310 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IUX 
_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        9HHA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IUX C14 C1  C 0 1 Y N N N N N 27.132 -32.778 -10.778 -1.743 -1.752 -1.507 C14 A1IUX 1  
A1IUX C12 C2  C 0 1 Y N N N N N 24.763 -32.854 -10.171 -0.110 -0.029 -0.750 C12 A1IUX 2  
A1IUX C10 C3  C 0 1 N N N N N N 22.885 -30.391 -8.161  2.283  2.601  -1.760 C10 A1IUX 3  
A1IUX C01 C4  C 0 1 N N N N N N 23.199 -33.725 -12.105 1.123  -1.764 0.707  C01 A1IUX 4  
A1IUX C02 C5  C 0 1 N N N N N N 22.010 -34.699 -11.926 2.275  -1.555 1.694  C02 A1IUX 5  
A1IUX C03 C6  C 0 1 N N N N N N 20.655 -34.027 -11.767 3.609  -2.056 1.121  C03 A1IUX 6  
A1IUX C04 C7  C 0 1 N N N N N N 20.727 -32.524 -11.959 3.958  -1.276 -0.137 C04 A1IUX 7  
A1IUX C05 C8  C 0 1 N N N N N N 21.280 -31.789 -10.752 3.455  0.141  -0.030 C05 A1IUX 8  
A1IUX C07 C9  C 0 1 Y N N N N N 22.650 -31.988 -10.257 2.088  0.394  -0.475 C07 A1IUX 9  
A1IUX C08 C10 C 0 1 Y N N N N N 23.568 -32.912 -10.889 0.988  -0.530 -0.147 C08 A1IUX 10 
A1IUX C09 C11 C 0 1 Y N N N N N 23.308 -31.398 -9.172  1.544  1.403  -1.221 C09 A1IUX 11 
A1IUX C13 C12 C 0 1 Y N N N N N 26.048 -33.545 -10.335 -1.460 -0.633 -0.722 C13 A1IUX 12 
A1IUX C15 C13 C 0 1 Y N N N N N 28.398 -33.334 -10.955 -3.005 -2.307 -1.482 C15 A1IUX 13 
A1IUX C16 C14 C 0 1 Y N N N N N 28.609 -34.675 -10.686 -3.990 -1.758 -0.680 C16 A1IUX 14 
A1IUX C17 C15 C 0 1 Y N N N N N 27.553 -35.459 -10.240 -3.716 -0.649 0.101  C17 A1IUX 15 
A1IUX C18 C16 C 0 1 Y N N N N N 26.284 -34.899 -10.063 -2.456 -0.087 0.088  C18 A1IUX 16 
A1IUX C19 C17 C 0 1 N N N N N N 25.181 -35.848 -9.565  -2.159 1.120  0.939  C19 A1IUX 17 
A1IUX F20 F1  F 0 1 N N N N N N 25.625 -36.995 -9.005  -3.272 1.416  1.733  F20 A1IUX 18 
A1IUX F21 F2  F 0 1 N N N N N N 24.331 -36.241 -10.506 -1.058 0.853  1.760  F21 A1IUX 19 
A1IUX F22 F3  F 0 1 N N N N N N 24.416 -35.275 -8.605  -1.871 2.213  0.114  F22 A1IUX 20 
A1IUX N11 N1  N 0 1 Y N N N N N 24.597 -31.929 -9.128  0.231  1.141  -1.390 N11 A1IUX 21 
A1IUX O06 O1  O 0 1 N N N N N N 20.543 -30.997 -10.168 4.155  1.032  0.407  O06 A1IUX 22 
A1IUX H1  H1  H 0 1 N N N N N N 26.984 -31.729 -10.988 -0.976 -2.179 -2.137 H1  A1IUX 23 
A1IUX H2  H2  H 0 1 N N N N N N 22.445 -30.904 -7.293  2.676  2.370  -2.750 H2  A1IUX 24 
A1IUX H3  H3  H 0 1 N N N N N N 23.759 -29.807 -7.837  1.601  3.448  -1.828 H3  A1IUX 25 
A1IUX H4  H4  H 0 1 N N N N N N 22.138 -29.717 -8.605  3.107  2.851  -1.091 H4  A1IUX 26 
A1IUX H5  H5  H 0 1 N N N N N N 24.080 -34.317 -12.396 1.335  -2.626 0.075  H5  A1IUX 27 
A1IUX H6  H6  H 0 1 N N N N N N 22.944 -33.025 -12.914 0.196  -1.931 1.257  H6  A1IUX 28 
A1IUX H7  H7  H 0 1 N N N N N N 21.967 -35.352 -12.810 2.362  -0.492 1.920  H7  A1IUX 29 
A1IUX H8  H8  H 0 1 N N N N N N 22.198 -35.307 -11.029 2.058  -2.096 2.615  H8  A1IUX 30 
A1IUX H9  H9  H 0 1 N N N N N N 20.274 -34.236 -10.757 4.397  -1.918 1.862  H9  A1IUX 31 
A1IUX H10 H10 H 0 1 N N N N N N 19.964 -34.445 -12.513 3.523  -3.115 0.877  H10 A1IUX 32 
A1IUX H11 H11 H 0 1 N N N N N N 21.375 -32.313 -12.823 5.041  -1.266 -0.267 H11 A1IUX 33 
A1IUX H12 H12 H 0 1 N N N N N N 19.713 -32.149 -12.161 3.498  -1.758 -1.000 H12 A1IUX 34 
A1IUX H13 H13 H 0 1 N N N N N N 29.214 -32.718 -11.302 -3.226 -3.173 -2.089 H13 A1IUX 35 
A1IUX H14 H14 H 0 1 N N N N N N 29.589 -35.109 -10.822 -4.977 -2.196 -0.663 H14 A1IUX 36 
A1IUX H15 H15 H 0 1 N N N N N N 27.713 -36.506 -10.029 -4.489 -0.225 0.725  H15 A1IUX 37 
A1IUX H16 H16 H 0 1 N N N N N N 25.297 -31.688 -8.456  -0.385 1.698  -1.891 H16 A1IUX 38 
# 
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 
A1IUX C01 C02 SING N N 1  
A1IUX C01 C08 SING N N 2  
A1IUX C04 C03 SING N N 3  
A1IUX C04 C05 SING N N 4  
A1IUX C02 C03 SING N N 5  
A1IUX C15 C14 DOUB Y N 6  
A1IUX C15 C16 SING Y N 7  
A1IUX C08 C07 SING Y N 8  
A1IUX C08 C12 DOUB Y N 9  
A1IUX C14 C13 SING Y N 10 
A1IUX C05 C07 SING N N 11 
A1IUX C05 O06 DOUB N N 12 
A1IUX C16 C17 DOUB Y N 13 
A1IUX F21 C19 SING N N 14 
A1IUX C13 C12 SING N N 15 
A1IUX C13 C18 DOUB Y N 16 
A1IUX C07 C09 DOUB Y N 17 
A1IUX C17 C18 SING Y N 18 
A1IUX C12 N11 SING Y N 19 
A1IUX C18 C19 SING N N 20 
A1IUX C19 F20 SING N N 21 
A1IUX C19 F22 SING N N 22 
A1IUX C09 N11 SING Y N 23 
A1IUX C09 C10 SING N N 24 
A1IUX C14 H1  SING N N 25 
A1IUX C10 H2  SING N N 26 
A1IUX C10 H3  SING N N 27 
A1IUX C10 H4  SING N N 28 
A1IUX C01 H5  SING N N 29 
A1IUX C01 H6  SING N N 30 
A1IUX C02 H7  SING N N 31 
A1IUX C02 H8  SING N N 32 
A1IUX C03 H9  SING N N 33 
A1IUX C03 H10 SING N N 34 
A1IUX C04 H11 SING N N 35 
A1IUX C04 H12 SING N N 36 
A1IUX C15 H13 SING N N 37 
A1IUX C16 H14 SING N N 38 
A1IUX C17 H15 SING N N 39 
A1IUX N11 H16 SING N N 40 
# 
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 
A1IUX InChI            InChI                1.06  "InChI=1S/C17H16F3NO/c1-10-15-12(7-3-5-9-14(15)22)16(21-10)11-6-2-4-8-13(11)17(18,19)20/h2,4,6,8,21H,3,5,7,9H2,1H3" 
A1IUX InChIKey         InChI                1.06  RTQUECLFUBABIL-UHFFFAOYSA-N                                                                                         
A1IUX SMILES_CANONICAL CACTVS               3.385 "Cc1[nH]c(c2CCCCC(=O)c12)c3ccccc3C(F)(F)F"                                                                          
A1IUX SMILES           CACTVS               3.385 "Cc1[nH]c(c2CCCCC(=O)c12)c3ccccc3C(F)(F)F"                                                                          
A1IUX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2c(c([nH]1)c3ccccc3C(F)(F)F)CCCCC2=O"                                                                          
A1IUX SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c2c(c([nH]1)c3ccccc3C(F)(F)F)CCCCC2=O"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IUX 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "3-methyl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IUX "Create component" 2024-11-21 PDBE 
A1IUX "Initial release"  2025-04-02 RCSB 
# 
