data_A1IEY
# 
_chem_comp.id                                    A1IEY 
_chem_comp.name                                  "(5-chloranylpyridin-3-yl) 2-fluoranyl-4-phenylmethoxy-benzoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H13 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                     2024-06-17 
_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                        357.763 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IEY 
_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        9FQA 
_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 
A1IEY C4  C1  C  0 1 Y N N N N N 7.118  1.842  24.216 -2.403 0.348  -0.224 C4  A1IEY 1  
A1IEY C5  C2  C  0 1 N N N N N N 7.928  0.005  25.554 -4.420 -0.719 0.436  C5  A1IEY 2  
A1IEY C6  C3  C  0 1 Y N N N N N 8.900  0.682  26.479 -5.910 -0.495 0.404  C6  A1IEY 3  
A1IEY C7  C4  C  0 1 Y N N N N N 10.133 0.104  26.755 -6.653 -0.938 -0.674 C7  A1IEY 4  
A1IEY C8  C5  C  0 1 Y N N N N N 11.027 0.725  27.613 -8.020 -0.733 -0.704 C8  A1IEY 5  
A1IEY C10 C6  C  0 1 Y N N N N N 9.486  2.514  27.933 -7.902 0.354  1.427  C10 A1IEY 6  
A1IEY C13 C7  C  0 1 Y N N N N N 8.304  2.799  22.400 -0.320 1.355  -0.857 C13 A1IEY 7  
A1IEY C   C8  C  0 1 N N N N N N 7.352  4.764  21.092 1.837  0.204  -0.387 C   A1IEY 8  
A1IEY O   O1  O  0 1 N N N N N N 6.594  5.702  21.053 2.457  1.119  -0.891 O   A1IEY 9  
A1IEY C1  C9  C  0 1 Y N N N N N 7.328  3.764  22.198 0.366  0.254  -0.330 C1  A1IEY 10 
A1IEY C11 C10 C  0 1 Y N N N N N 8.588  1.897  27.076 -6.535 0.149  1.456  C11 A1IEY 11 
A1IEY C12 C11 C  0 1 Y N N N N N 8.231  1.844  23.387 -1.699 1.396  -0.801 C12 A1IEY 12 
A1IEY C2  C12 C  0 1 Y N N N N N 6.235  3.746  23.061 -0.350 -0.795 0.255  C2  A1IEY 13 
A1IEY C3  C13 C  0 1 Y N N N N N 6.124  2.794  24.059 -1.724 -0.745 0.306  C3  A1IEY 14 
A1IEY C9  C14 C  0 1 Y N N N N N 10.704 1.929  28.202 -8.644 -0.084 0.346  C9  A1IEY 15 
A1IEY F   F1  F  0 1 N N N N N N 9.381  2.777  21.578 0.365  2.375  -1.419 F   A1IEY 16 
A1IEY O1  O2  O  0 1 N N N N N N 6.879  0.925  25.212 -3.758 0.392  -0.171 O1  A1IEY 17 
A1IEY H2  H1  H  0 1 N N N N N N 7.497  -0.875 26.054 -4.090 -0.818 1.470  H2  A1IEY 18 
A1IEY H3  H2  H  0 1 N N N N N N 8.451  -0.312 24.640 -4.178 -1.630 -0.111 H3  A1IEY 19 
A1IEY H4  H3  H  0 1 N N N N N N 10.397 -0.838 26.297 -6.165 -1.445 -1.494 H4  A1IEY 20 
A1IEY H5  H4  H  0 1 N N N N N N 11.981 0.264  27.821 -8.600 -1.078 -1.546 H5  A1IEY 21 
A1IEY H7  H5  H  0 1 N N N N N N 9.230  3.457  28.392 -8.389 0.861  2.246  H7  A1IEY 22 
A1IEY H8  H7  H  0 1 N N N N N N 7.637  2.365  26.870 -5.956 0.491  2.301  H8  A1IEY 23 
A1IEY H9  H8  H  0 1 N N N N N N 9.018  1.116  23.513 -2.230 2.244  -1.207 H9  A1IEY 24 
A1IEY H   H9  H  0 1 N N N N N N 5.459  4.489  22.949 0.175  -1.645 0.667  H   A1IEY 25 
A1IEY H1  H10 H  0 1 N N N N N N 5.265  2.793  24.714 -2.277 -1.555 0.758  H1  A1IEY 26 
A1IEY H6  H14 H  0 1 N N N N N N 11.402 2.411  28.871 -9.711 0.077  0.322  H6  A1IEY 27 
A1IEY O2  O3  O  0 1 N Y N N N N ?      ?      ?      2.495  -0.857 0.121  O2  A1IEY 28 
A1IEY C15 C15 C  0 1 Y Y N N N N ?      ?      ?      3.842  -0.890 -0.055 C15 A1IEY 29 
A1IEY C16 C16 C  0 1 Y Y N N N N ?      ?      ?      4.407  -1.712 -1.020 C16 A1IEY 30 
A1IEY N1  N1  N  0 1 Y Y N N N N ?      ?      ?      5.713  -1.747 -1.194 N1  A1IEY 31 
A1IEY C18 C18 C  0 1 Y Y N N N N ?      ?      ?      6.531  -1.011 -0.468 C18 A1IEY 32 
A1IEY C19 C19 C  0 1 Y Y N N N N ?      ?      ?      6.043  -0.167 0.514  C19 A1IEY 33 
A1IEY C20 C20 C  0 1 Y Y N N N N ?      ?      ?      4.675  -0.095 0.726  C20 A1IEY 34 
A1IEY CL1 CL1 CL 0 0 N Y N N N N ?      ?      ?      7.132  0.797  1.464  CL1 A1IEY 35 
A1IEY H10 H11 H  0 1 N Y N N N N ?      ?      ?      3.769  -2.329 -1.635 H10 A1IEY 36 
A1IEY H11 H12 H  0 1 N Y N N N N ?      ?      ?      7.595  -1.069 -0.641 H11 A1IEY 37 
A1IEY H12 H13 H  0 1 N Y N N N N ?      ?      ?      4.266  0.555  1.486  H12 A1IEY 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 
A1IEY O   C   DOUB N N 1  
A1IEY C   C1  SING N N 2  
A1IEY F   C13 SING N N 3  
A1IEY C1  C13 DOUB Y N 4  
A1IEY C1  C2  SING Y N 5  
A1IEY C13 C12 SING Y N 6  
A1IEY C2  C3  DOUB Y N 7  
A1IEY C12 C4  DOUB Y N 8  
A1IEY C3  C4  SING Y N 9  
A1IEY C4  O1  SING N N 10 
A1IEY O1  C5  SING N N 11 
A1IEY C5  C6  SING N N 12 
A1IEY C6  C7  DOUB Y N 13 
A1IEY C6  C11 SING Y N 14 
A1IEY C7  C8  SING Y N 15 
A1IEY C11 C10 DOUB Y N 16 
A1IEY C8  C9  DOUB Y N 17 
A1IEY C10 C9  SING Y N 18 
A1IEY C5  H2  SING N N 19 
A1IEY C5  H3  SING N N 20 
A1IEY C7  H4  SING N N 21 
A1IEY C8  H5  SING N N 22 
A1IEY C10 H7  SING N N 23 
A1IEY C11 H8  SING N N 24 
A1IEY C12 H9  SING N N 25 
A1IEY C2  H   SING N N 26 
A1IEY C3  H1  SING N N 27 
A1IEY C9  H6  SING N N 28 
A1IEY C   O2  SING N N 29 
A1IEY O2  C15 SING N N 30 
A1IEY C15 C16 SING Y N 31 
A1IEY C16 N1  DOUB Y N 32 
A1IEY N1  C18 SING Y N 33 
A1IEY C18 C19 DOUB Y N 34 
A1IEY C19 C20 SING Y N 35 
A1IEY C20 C15 DOUB Y N 36 
A1IEY C19 CL1 SING N N 37 
A1IEY C16 H10 SING N N 38 
A1IEY C18 H11 SING N N 39 
A1IEY C20 H12 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 
A1IEY InChI            InChI                1.06  "InChI=1S/C19H13ClFNO3/c20-14-8-16(11-22-10-14)25-19(23)17-7-6-15(9-18(17)21)24-12-13-4-2-1-3-5-13/h1-11H,12H2" 
A1IEY InChIKey         InChI                1.06  KPTCFQSFRDOBIJ-UHFFFAOYSA-N                                                                                     
A1IEY SMILES_CANONICAL CACTVS               3.385 "Fc1cc(OCc2ccccc2)ccc1C(=O)Oc3cncc(Cl)c3"                                                                       
A1IEY SMILES           CACTVS               3.385 "Fc1cc(OCc2ccccc2)ccc1C(=O)Oc3cncc(Cl)c3"                                                                       
A1IEY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2ccc(c(c2)F)C(=O)Oc3cc(cnc3)Cl"                                                                   
A1IEY SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2ccc(c(c2)F)C(=O)Oc3cc(cnc3)Cl"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1IEY 
_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) 2-fluoranyl-4-phenylmethoxy-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 
A1IEY "Create component" 2024-06-17 PDBE 
A1IEY "Initial release"  2024-08-28 RCSB 
A1IEY "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IEY 
_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      ? 
# 
