data_A1IC9
# 
_chem_comp.id                                    A1IC9 
_chem_comp.name                                  "2-[(~{E})-[2-(trifluoromethyl)phenyl]methoxyiminomethyl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H12 F3 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-05 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        323.267 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IC9 
_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        9FHA 
_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 
A1IC9 C02  C1  C 0 1 N N N N N N 22.095 0.775  29.795 -4.699 -1.540 0.065  C02  A1IC9 1  
A1IC9 C04  C2  C 0 1 Y N N N N N 20.688 1.325  29.986 -4.583 -0.070 0.007  C04  A1IC9 2  
A1IC9 C05  C3  C 0 1 Y N N N N N 20.332 2.039  31.118 -5.728 0.725  0.022  C05  A1IC9 3  
A1IC9 C06  C4  C 0 1 Y N N N N N 19.038 2.515  31.247 -5.614 2.100  -0.032 C06  A1IC9 4  
A1IC9 C07  C5  C 0 1 Y N N N N N 18.110 2.276  30.248 -4.367 2.698  -0.101 C07  A1IC9 5  
A1IC9 C08  C6  C 0 1 Y N N N N N 18.473 1.561  29.118 -3.221 1.929  -0.116 C08  A1IC9 6  
A1IC9 C09  C7  C 0 1 Y N N N N N 19.768 1.091  28.988 -3.314 0.539  -0.056 C09  A1IC9 7  
A1IC9 C10  C8  C 0 1 N N N N N N 20.193 0.287  27.759 -2.093 -0.288 -0.071 C10  A1IC9 8  
A1IC9 C13  C9  C 0 1 N N N N N N 21.798 0.457  24.920 1.456  0.235  -0.006 C13  A1IC9 9  
A1IC9 C14  C10 C 0 1 Y N N N N N 21.892 -0.241 23.561 2.633  -0.706 -0.026 C14  A1IC9 10 
A1IC9 C15  C11 C 0 1 Y N N N N N 22.088 -1.615 23.513 2.425  -2.072 -0.080 C15  A1IC9 11 
A1IC9 C16  C12 C 0 1 Y N N N N N 22.179 -2.266 22.291 3.505  -2.935 -0.098 C16  A1IC9 12 
A1IC9 C17  C13 C 0 1 Y N N N N N 22.073 -1.542 21.117 4.792  -2.433 -0.062 C17  A1IC9 13 
A1IC9 C18  C14 C 0 1 Y N N N N N 21.873 -0.169 21.166 5.000  -1.067 -0.008 C18  A1IC9 14 
A1IC9 C19  C15 C 0 1 Y N N N N N 21.784 0.484  22.385 3.921  -0.204 0.004  C19  A1IC9 15 
A1IC9 C20  C16 C 0 1 N N N N N N 21.558 2.002  22.426 4.147  1.285  0.062  C20  A1IC9 16 
A1IC9 F21  F1  F 0 1 N N N N N N 20.404 2.253  23.117 3.586  1.887  -1.069 F21  A1IC9 17 
A1IC9 F22  F2  F 0 1 N N N N N N 21.414 2.514  21.173 3.545  1.804  1.213  F22  A1IC9 18 
A1IC9 F23  F3  F 0 1 N N N N N N 22.624 2.609  23.031 5.521  1.547  0.096  F23  A1IC9 19 
A1IC9 N11  N1  N 0 1 N N N N N N 20.255 0.805  26.623 -0.929 0.275  -0.035 N11  A1IC9 20 
A1IC9 O01  O1  O 0 1 N N N N N N 22.562 -0.033 30.640 -5.904 -2.114 0.247  O01  A1IC9 21 
A1IC9 O03  O2  O 0 1 N N N N N N 22.769 1.113  28.783 -3.708 -2.233 -0.057 O03  A1IC9 22 
A1IC9 O12  O3  O 0 1 N N N N N N 20.629 -0.001 25.535 0.243  -0.519 -0.050 O12  A1IC9 23 
A1IC9 H051 H1  H 0 0 N N N N N N 21.059 2.223  31.895 -6.704 0.266  0.074  H051 A1IC9 24 
A1IC9 H061 H2  H 0 0 N N N N N N 18.753 3.073  32.127 -6.503 2.713  -0.021 H061 A1IC9 25 
A1IC9 H071 H3  H 0 0 N N N N N N 17.101 2.648  30.350 -4.291 3.775  -0.144 H071 A1IC9 26 
A1IC9 H081 H4  H 0 0 N N N N N N 17.747 1.371  28.341 -2.252 2.403  -0.170 H081 A1IC9 27 
A1IC9 H101 H5  H 0 0 N N N N N N 20.446 -0.756 27.875 -2.171 -1.365 -0.113 H101 A1IC9 28 
A1IC9 H131 H6  H 0 0 N N N N N N 22.673 0.203  25.536 1.482  0.829  0.908  H131 A1IC9 29 
A1IC9 H132 H7  H 0 0 N N N N N N 21.750 1.547  24.782 1.505  0.896  -0.871 H132 A1IC9 30 
A1IC9 H151 H8  H 0 0 N N N N N N 22.170 -2.179 24.430 1.420  -2.464 -0.108 H151 A1IC9 31 
A1IC9 H161 H9  H 0 0 N N N N N N 22.332 -3.335 22.257 3.342  -4.002 -0.139 H161 A1IC9 32 
A1IC9 H171 H10 H 0 0 N N N N N N 22.146 -2.044 20.164 5.636  -3.107 -0.071 H171 A1IC9 33 
A1IC9 H181 H11 H 0 0 N N N N N N 21.786 0.394  20.248 6.006  -0.675 0.020  H181 A1IC9 34 
A1IC9 H1   H12 H 0 1 N N N N N N 23.434 -0.300 30.375 -5.930 -3.080 0.278  H1   A1IC9 35 
# 
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 
A1IC9 C17 C18  DOUB Y N 1  
A1IC9 C17 C16  SING Y N 2  
A1IC9 C18 C19  SING Y N 3  
A1IC9 F22 C20  SING N N 4  
A1IC9 C16 C15  DOUB Y N 5  
A1IC9 C19 C20  SING N N 6  
A1IC9 C19 C14  DOUB Y N 7  
A1IC9 C20 F23  SING N N 8  
A1IC9 C20 F21  SING N N 9  
A1IC9 C15 C14  SING Y N 10 
A1IC9 C14 C13  SING N N 11 
A1IC9 C13 O12  SING N N 12 
A1IC9 O12 N11  SING N N 13 
A1IC9 N11 C10  DOUB N E 14 
A1IC9 C10 C09  SING N N 15 
A1IC9 O03 C02  DOUB N N 16 
A1IC9 C09 C08  DOUB Y N 17 
A1IC9 C09 C04  SING Y N 18 
A1IC9 C08 C07  SING Y N 19 
A1IC9 C02 C04  SING N N 20 
A1IC9 C02 O01  SING N N 21 
A1IC9 C04 C05  DOUB Y N 22 
A1IC9 C07 C06  DOUB Y N 23 
A1IC9 C05 C06  SING Y N 24 
A1IC9 C05 H051 SING N N 25 
A1IC9 C06 H061 SING N N 26 
A1IC9 C07 H071 SING N N 27 
A1IC9 C08 H081 SING N N 28 
A1IC9 C10 H101 SING N N 29 
A1IC9 C13 H131 SING N N 30 
A1IC9 C13 H132 SING N N 31 
A1IC9 C15 H151 SING N N 32 
A1IC9 C16 H161 SING N N 33 
A1IC9 C17 H171 SING N N 34 
A1IC9 C18 H181 SING N N 35 
A1IC9 O01 H1   SING N N 36 
# 
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 
A1IC9 InChI            InChI                1.06  "InChI=1S/C16H12F3NO3/c17-16(18,19)14-8-4-2-6-12(14)10-23-20-9-11-5-1-3-7-13(11)15(21)22/h1-9H,10H2,(H,21,22)/b20-9+" 
A1IC9 InChIKey         InChI                1.06  ADUIAKGKEUWNAN-AWQFTUOYSA-N                                                                                           
A1IC9 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccccc1/C=N/OCc2ccccc2C(F)(F)F"                                                                               
A1IC9 SMILES           CACTVS               3.385 "OC(=O)c1ccccc1C=NOCc2ccccc2C(F)(F)F"                                                                                 
A1IC9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CO/N=C/c2ccccc2C(=O)O)C(F)(F)F"                                                                           
A1IC9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CON=Cc2ccccc2C(=O)O)C(F)(F)F"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IC9 
_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        "2-[(~{E})-[2-(trifluoromethyl)phenyl]methoxyiminomethyl]benzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IC9 "Create component" 2024-06-05 PDBE 
A1IC9 "Initial release"  2025-06-11 RCSB 
# 
