data_A1IF1
# 
_chem_comp.id                                    A1IF1 
_chem_comp.name                                  "(5-chloranylpyridin-3-yl) 4-ethoxy-2-fluoranyl-benzoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H11 Cl F N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-27 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        295.693 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IF1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9FQ9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1IF1 C4  C1  C  0 1 Y N N N N N 7.293 1.759  24.221 -4.013 0.167  0.064  C4  A1IF1 1  
A1IF1 C5  C2  C  0 1 N N N N N N 8.152 -0.127 25.457 -5.964 -1.056 0.652  C5  A1IF1 2  
A1IF1 C6  C3  C  0 1 N N N N N N 7.749 -0.917 26.642 -7.483 -0.882 0.716  C6  A1IF1 3  
A1IF1 C7  C4  C  0 1 Y N N N N N 8.365 1.752  23.337 -3.369 1.310  -0.389 C7  A1IF1 4  
A1IF1 C8  C5  C  0 1 Y N N N N N 8.415 2.723  22.365 -1.994 1.329  -0.508 C8  A1IF1 5  
A1IF1 C   C6  C  0 1 N N N N N N 7.318 4.535  21.009 0.217  0.204  -0.295 C   A1IF1 6  
A1IF1 O   O1  O  0 1 N N N N N N 6.448 5.366  20.875 0.785  1.203  -0.691 O   A1IF1 7  
A1IF1 C1  C7  C  0 1 Y N N N N N 7.459 3.736  22.228 -1.251 0.191  -0.170 C1  A1IF1 8  
A1IF1 C2  C8  C  0 1 Y N N N N N 6.391 3.697  23.127 -1.906 -0.957 0.285  C2  A1IF1 9  
A1IF1 C3  C9  C  0 1 Y N N N N N 6.297 2.725  24.107 -3.277 -0.963 0.406  C3  A1IF1 10 
A1IF1 F   F1  F  0 1 N N N N N N 9.435 2.699  21.479 -1.368 2.441  -0.950 F   A1IF1 11 
A1IF1 O1  O2  O  0 1 N N N N N N 7.126 0.867  25.252 -5.365 0.153  0.180  O1  A1IF1 12 
A1IF1 H4  H1  H  0 1 N N N N N N 8.229 -0.780 24.575 -5.582 -1.285 1.647  H4  A1IF1 13 
A1IF1 H3  H2  H  0 1 N N N N N N 9.121 0.361  25.638 -5.720 -1.872 -0.028 H3  A1IF1 14 
A1IF1 H7  H3  H  0 1 N N N N N N 8.504 -1.692 26.840 -7.864 -0.653 -0.279 H7  A1IF1 15 
A1IF1 H6  H4  H  0 1 N N N N N N 7.668 -0.253 27.515 -7.939 -1.804 1.076  H6  A1IF1 16 
A1IF1 H5  H5  H  0 1 N N N N N N 6.776 -1.393 26.452 -7.727 -0.066 1.395  H5  A1IF1 17 
A1IF1 H8  H6  H  0 1 N N N N N N 9.139 1.003  23.412 -3.945 2.186  -0.649 H8  A1IF1 18 
A1IF1 H1  H8  H  0 1 N N N N N N 5.617 4.447  23.055 -1.337 -1.837 0.547  H1  A1IF1 19 
A1IF1 H2  H9  H  0 1 N N N N N N 5.454 2.716  24.781 -3.783 -1.850 0.758  H2  A1IF1 20 
A1IF1 O2  O3  O  0 1 N N N N N N ?     ?      ?      0.930  -0.892 0.031  O2  A1IF1 21 
A1IF1 C9  C10 C  0 1 Y N N N N N ?     ?      ?      2.269  -0.850 -0.203 C9  A1IF1 22 
A1IF1 C10 C11 C  0 1 Y N N N N N ?     ?      ?      2.813  -1.508 -1.298 C10 A1IF1 23 
A1IF1 N1  N1  N  0 1 Y N N N N N ?     ?      ?      4.110  -1.470 -1.529 N1  A1IF1 24 
A1IF1 C12 C12 C  0 1 Y N N N N N ?     ?      ?      4.937  -0.812 -0.740 C12 A1IF1 25 
A1IF1 C13 C13 C  0 1 Y N N N N N ?     ?      ?      4.470  -0.132 0.370  C13 A1IF1 26 
A1IF1 C14 C14 C  0 1 Y N N N N N ?     ?      ?      3.111  -0.141 0.647  C14 A1IF1 27 
A1IF1 CL1 CL1 CL 0 0 N N N N N N ?     ?      ?      5.571  0.728  1.401  CL1 A1IF1 28 
A1IF1 H9  H32 H  0 1 N N N N N N ?     ?      ?      2.167  -2.057 -1.966 H9  A1IF1 29 
A1IF1 H10 H10 H  0 1 N N N N N N ?     ?      ?      5.994  -0.805 -0.964 H10 A1IF1 30 
A1IF1 H11 H11 H  0 1 N N N N N N ?     ?      ?      2.718  0.381  1.507  H11 A1IF1 31 
# 
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 
A1IF1 O   C   DOUB N N 1  
A1IF1 C   C1  SING N N 2  
A1IF1 F   C8  SING N N 3  
A1IF1 C1  C8  DOUB Y N 4  
A1IF1 C1  C2  SING Y N 5  
A1IF1 C8  C7  SING Y N 6  
A1IF1 C2  C3  DOUB Y N 7  
A1IF1 C7  C4  DOUB Y N 8  
A1IF1 C3  C4  SING Y N 9  
A1IF1 C4  O1  SING N N 10 
A1IF1 O1  C5  SING N N 11 
A1IF1 C5  C6  SING N N 12 
A1IF1 C5  H4  SING N N 13 
A1IF1 C5  H3  SING N N 14 
A1IF1 C6  H7  SING N N 15 
A1IF1 C6  H6  SING N N 16 
A1IF1 C6  H5  SING N N 17 
A1IF1 C7  H8  SING N N 18 
A1IF1 C2  H1  SING N N 19 
A1IF1 C3  H2  SING N N 20 
A1IF1 C   O2  SING N N 21 
A1IF1 O2  C9  SING N N 22 
A1IF1 C9  C10 SING Y N 23 
A1IF1 C10 N1  DOUB Y N 24 
A1IF1 N1  C12 SING Y N 25 
A1IF1 C12 C13 DOUB Y N 26 
A1IF1 C13 C14 SING Y N 27 
A1IF1 C14 C9  DOUB Y N 28 
A1IF1 C13 CL1 SING N N 29 
A1IF1 C10 H9  SING N N 30 
A1IF1 C12 H10 SING N N 31 
A1IF1 C14 H11 SING N N 32 
# 
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 
A1IF1 InChI            InChI                1.06  "InChI=1S/C14H11ClFNO3/c1-2-19-10-3-4-12(13(16)6-10)14(18)20-11-5-9(15)7-17-8-11/h3-8H,2H2,1H3" 
A1IF1 InChIKey         InChI                1.06  YZLWOCVNTNMLKO-UHFFFAOYSA-N                                                                     
A1IF1 SMILES_CANONICAL CACTVS               3.385 "CCOc1ccc(c(F)c1)C(=O)Oc2cncc(Cl)c2"                                                            
A1IF1 SMILES           CACTVS               3.385 "CCOc1ccc(c(F)c1)C(=O)Oc2cncc(Cl)c2"                                                            
A1IF1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1ccc(c(c1)F)C(=O)Oc2cc(cnc2)Cl"                                                            
A1IF1 SMILES           "OpenEye OEToolkits" 2.0.7 "CCOc1ccc(c(c1)F)C(=O)Oc2cc(cnc2)Cl"                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IF1 
_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        "(5-chloranylpyridin-3-yl) 4-ethoxy-2-fluoranyl-benzoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IF1 "Create component" 2024-06-27 PDBE 
A1IF1 "Initial release"  2024-08-28 RCSB 
A1IF1 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IF1 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
