data_A1ICF
# 
_chem_comp.id                                    A1ICF 
_chem_comp.name                                  "2-[(2-chlorophenyl)methoxyiminomethyl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H12 Cl N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(E)-2-((((2-chlorobenzyl)oxy)imino)methyl)benzoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-23 
_chem_comp.pdbx_modified_date                    2025-05-30 
_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                        289.714 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ICF 
_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        9FF8 
_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 
A1ICF C10  C1  C  0 1 N N N N N N -0.098 -0.602 -27.580 1.593  0.197  0.079  C10  A1ICF 1  
A1ICF C11  C2  C  0 1 Y N N N N N 0.173  -0.027 -28.994 2.873  -0.536 0.065  C11  A1ICF 2  
A1ICF C12  C3  C  0 1 Y N N N N N 1.197  0.910  -29.113 2.885  -1.929 0.119  C12  A1ICF 3  
A1ICF C13  C4  C  0 1 Y N N N N N 1.514  1.484  -30.364 4.085  -2.610 0.105  C13  A1ICF 4  
A1ICF C14  C5  C  0 1 Y N N N N N 0.777  1.103  -31.512 5.284  -1.919 0.037  C14  A1ICF 5  
A1ICF C15  C6  C  0 1 Y N N N N N -0.252 0.160  -31.400 5.294  -0.540 -0.018 C15  A1ICF 6  
A1ICF C16  C7  C  0 1 Y N N N N N -0.579 -0.420 -30.160 4.092  0.166  -0.010 C16  A1ICF 7  
A1ICF C17  C8  C  0 1 N N N N N N -1.727 -1.434 -30.161 4.097  1.641  -0.068 C17  A1ICF 8  
A1ICF C01  C9  C  0 1 Y N N N N N -0.002 -2.289 -22.407 -4.189 2.413  0.114  C01  A1ICF 9  
A1ICF C02  C10 C  0 1 Y N N N N N 0.091  -1.375 -23.450 -3.047 1.634  0.089  C02  A1ICF 10 
A1ICF C03  C11 C  0 1 Y N N N N N 0.077  0.001  -23.193 -3.151 0.258  0.014  C03  A1ICF 11 
A1ICF C04  C12 C  0 1 Y N N N N N -0.030 0.463  -21.865 -4.398 -0.340 -0.036 C04  A1ICF 12 
A1ICF C05  C13 C  0 1 Y N N N N N -0.126 -0.461 -20.812 -5.540 0.440  -0.012 C05  A1ICF 13 
A1ICF C06  C14 C  0 1 Y N N N N N -0.103 -1.833 -21.076 -5.435 1.817  0.064  C06  A1ICF 14 
A1ICF C07  C15 C  0 1 N N N N N N 0.177  0.979  -24.380 -1.906 -0.591 -0.014 C07  A1ICF 15 
A1ICF N09  N1  N  0 1 N N N N N N 0.478  0.285  -26.579 0.475  -0.452 0.028  N09  A1ICF 16 
A1ICF O08  O1  O  0 1 N N N N N N -0.437 0.381  -25.503 -0.753 0.251  0.048  O08  A1ICF 17 
A1ICF O18  O2  O  0 1 N N N N N N -2.160 -1.997 -29.122 5.256  2.304  -0.250 O18  A1ICF 18 
A1ICF O19  O3  O  0 1 N N N N N N -2.269 -1.718 -31.250 3.056  2.257  0.048  O19  A1ICF 19 
A1ICF CL20 CL1 CL 0 0 N N N N N N -0.059 2.210  -21.494 -4.529 -2.068 -0.132 CL20 A1ICF 20 
A1ICF H3   H3  H  0 1 N N N N N N 1.756  1.202  -28.236 1.954  -2.475 0.173  H3   A1ICF 21 
A1ICF H4   H4  H  0 1 N N N N N N 2.312  2.207  -30.445 4.090  -3.690 0.147  H4   A1ICF 22 
A1ICF H5   H5  H  0 1 N N N N N N 1.008  1.539  -32.472 6.217  -2.463 0.031  H5   A1ICF 23 
A1ICF H6   H6  H  0 1 N N N N N N -0.805 -0.128 -32.282 6.233  -0.009 -0.071 H6   A1ICF 24 
A1ICF H7   H7  H  0 1 N N N N N N 0.003  -3.349 -22.616 -4.107 3.488  0.178  H7   A1ICF 25 
A1ICF H8   H8  H  0 1 N N N N N N 0.175  -1.729 -24.467 -2.074 2.101  0.129  H8   A1ICF 26 
A1ICF H9   H9  H  0 1 N N N N N N -0.218 -0.110 -19.795 -6.513 -0.025 -0.051 H9   A1ICF 27 
A1ICF H10  H10 H  0 1 N N N N N N -0.162 -2.542 -20.264 -6.326 2.426  0.088  H10  A1ICF 28 
A1ICF H11  H11 H  0 1 N N N N N N 1.234  1.188  -24.602 -1.909 -1.267 0.841  H11  A1ICF 29 
A1ICF H12  H12 H  0 1 N N N N N N -0.338 1.919  -24.132 -1.883 -1.172 -0.936 H12  A1ICF 30 
A1ICF H14  H14 H  0 1 N N N N N N -2.872 -2.582 -29.352 5.209  3.270  -0.281 H14  A1ICF 31 
A1ICF H1   H1  H  0 1 N N N N N N -0.631 -1.518 -27.370 1.589  1.275  0.137  H1   A1ICF 32 
# 
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 
A1ICF C14 C15  DOUB Y N 1  
A1ICF C14 C13  SING Y N 2  
A1ICF C15 C16  SING Y N 3  
A1ICF O19 C17  DOUB N N 4  
A1ICF C13 C12  DOUB Y N 5  
A1ICF C17 C16  SING N N 6  
A1ICF C17 O18  SING N N 7  
A1ICF C16 C11  DOUB Y N 8  
A1ICF C12 C11  SING Y N 9  
A1ICF C11 C10  SING N N 10 
A1ICF C10 N09  DOUB N E 11 
A1ICF N09 O08  SING N N 12 
A1ICF O08 C07  SING N N 13 
A1ICF C07 C03  SING N N 14 
A1ICF C02 C03  DOUB Y N 15 
A1ICF C02 C01  SING Y N 16 
A1ICF C03 C04  SING Y N 17 
A1ICF C01 C06  DOUB Y N 18 
A1ICF C04 CL20 SING N N 19 
A1ICF C04 C05  DOUB Y N 20 
A1ICF C06 C05  SING Y N 21 
A1ICF C12 H3   SING N N 22 
A1ICF C13 H4   SING N N 23 
A1ICF C14 H5   SING N N 24 
A1ICF C15 H6   SING N N 25 
A1ICF C01 H7   SING N N 26 
A1ICF C02 H8   SING N N 27 
A1ICF C05 H9   SING N N 28 
A1ICF C06 H10  SING N N 29 
A1ICF C07 H11  SING N N 30 
A1ICF C07 H12  SING N N 31 
A1ICF O18 H14  SING N N 32 
A1ICF C10 H1   SING N N 33 
# 
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 
A1ICF InChI            InChI                1.06  "InChI=1S/C15H12ClNO3/c16-14-8-4-2-6-12(14)10-20-17-9-11-5-1-3-7-13(11)15(18)19/h1-9H,10H2,(H,18,19)/b17-9+" 
A1ICF InChIKey         InChI                1.06  PCLMKKSPQIKZFL-RQZCQDPDSA-N                                                                                  
A1ICF SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccccc1\C=N\OCc2ccccc2Cl"                                                                            
A1ICF SMILES           CACTVS               3.385 "OC(=O)c1ccccc1C=NOCc2ccccc2Cl"                                                                              
A1ICF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CON=Cc2ccccc2C(=O)O)Cl"                                                                          
A1ICF SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CON=Cc2ccccc2C(=O)O)Cl"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1ICF 
_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-[(2-chlorophenyl)methoxyiminomethyl]benzoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1ICF 
_pdbx_chem_comp_synonyms.name         "(E)-2-((((2-chlorobenzyl)oxy)imino)methyl)benzoic acid" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ICF "Create component" 2024-05-23 PDBE 
A1ICF "Modify synonyms"  2024-06-26 PDBE 
A1ICF "Initial release"  2025-06-04 RCSB 
# 
