data_A1IWG
# 
_chem_comp.id                                    A1IWG 
_chem_comp.name                                  "2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-6-fluoranyl-1-oxidanylidene-3~{H}-isoindole-5-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H11 F N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-10 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        306.246 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IWG 
_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        9HNE 
_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 
A1IWG C1  C1  C 0 1 N N N N N N 25.882 -102.529 -54.256 -5.211 0.074  0.148  C1  A1IWG 1  
A1IWG C2  C2  C 0 1 N N N N N N 24.679 -102.549 -53.370 -4.656 -0.559 1.397  C2  A1IWG 2  
A1IWG C3  C3  C 0 1 N N N N N N 23.426 -103.014 -54.100 -3.141 -0.336 1.443  C3  A1IWG 3  
A1IWG C4  C4  C 0 1 N N S N N N 23.171 -102.153 -55.329 -2.527 -0.887 0.151  C4  A1IWG 4  
A1IWG C5  C5  C 0 1 N N N N N N 22.466 -104.022 -56.926 -0.016 -1.586 0.056  C5  A1IWG 5  
A1IWG C6  C6  C 0 1 Y N N N N N 21.328 -104.066 -57.898 1.278  -0.810 0.055  C6  A1IWG 6  
A1IWG C7  C7  C 0 1 Y N N N N N 21.011 -105.007 -58.853 2.597  -1.189 0.005  C7  A1IWG 7  
A1IWG C8  C8  C 0 1 Y N N N N N 19.876 -104.822 -59.655 3.602  -0.216 0.021  C8  A1IWG 8  
A1IWG C9  C9  C 0 1 N N N N N N 19.547 -105.864 -60.703 5.022  -0.619 -0.034 C9  A1IWG 9  
A1IWG C10 C10 C 0 1 Y N N N N N 19.094 -103.692 -59.474 3.258  1.137  0.087  C10 A1IWG 10 
A1IWG C11 C11 C 0 1 Y N N N N N 19.409 -102.741 -58.515 1.929  1.513  0.137  C11 A1IWG 11 
A1IWG C12 C12 C 0 1 Y N N N N N 20.535 -102.949 -57.733 0.929  0.542  0.122  C12 A1IWG 12 
A1IWG O1  O1  O 0 1 N N N N N N 27.031 -102.703 -53.880 -6.350 0.487  0.146  O1  A1IWG 13 
A1IWG O2  O2  O 0 1 N N N N N N 20.487 -106.515 -61.230 5.894  0.227  -0.020 O2  A1IWG 14 
A1IWG C13 C13 C 0 1 N N N N N N 21.108 -102.114 -56.671 -0.546 0.637  0.164  C13 A1IWG 15 
A1IWG N1  N1  N 0 1 N N N N N N 22.246 -102.737 -56.268 -1.092 -0.591 0.126  N1  A1IWG 16 
A1IWG O3  O3  O 0 1 N N N N N N 18.341 -106.009 -61.018 5.351  -1.923 -0.098 O3  A1IWG 17 
A1IWG O4  O4  O 0 1 N N N N N N 20.691 -101.039 -56.247 -1.174 1.675  0.226  O4  A1IWG 18 
A1IWG N2  N2  N 0 1 N N N N N N 25.617 -102.264 -55.583 -4.466 0.194  -0.962 N2  A1IWG 19 
A1IWG O5  O5  O 0 1 N N N N N N 24.406 -101.034 -57.042 -2.574 -0.089 -2.060 O5  A1IWG 20 
A1IWG C14 C14 C 0 1 N N N N N N 24.434 -101.762 -56.075 -3.197 -0.236 -1.030 C14 A1IWG 21 
A1IWG F1  F1  F 0 1 N N N N N N 18.003 -103.499 -60.244 4.227  2.079  0.103  F1  A1IWG 22 
A1IWG H1  H1  H 0 1 N N N N N N 24.871 -103.232 -52.529 -5.118 -0.102 2.272  H1  A1IWG 23 
A1IWG H2  H2  H 0 1 N N N N N N 24.507 -101.533 -52.986 -4.868 -1.628 1.389  H2  A1IWG 24 
A1IWG H3  H3  H 0 1 N N N N N N 22.564 -102.940 -53.421 -2.930 0.730  1.524  H3  A1IWG 25 
A1IWG H4  H4  H 0 1 N N N N N N 23.557 -104.060 -54.413 -2.720 -0.859 2.303  H4  A1IWG 26 
A1IWG H5  H5  H 0 1 N N N N N N 22.722 -101.217 -54.965 -2.677 -1.965 0.107  H5  A1IWG 27 
A1IWG H6  H6  H 0 1 N N N N N N 22.412 -104.854 -56.208 -0.105 -2.168 -0.862 H6  A1IWG 28 
A1IWG H7  H7  H 0 1 N N N N N N 23.436 -104.046 -57.444 -0.059 -2.245 0.923  H7  A1IWG 29 
A1IWG H8  H8  H 0 1 N N N N N N 21.632 -105.881 -58.983 2.858  -2.235 -0.047 H8  A1IWG 30 
A1IWG H9  H9  H 0 1 N N N N N N 18.795 -101.863 -58.381 1.666  2.559  0.189  H9  A1IWG 31 
A1IWG H10 H10 H 0 1 N N N N N N 18.268 -106.670 -61.696 6.294  -2.138 -0.132 H10 A1IWG 32 
A1IWG H11 H11 H 0 1 N N N N N N 26.345 -102.452 -56.242 -4.862 0.603  -1.747 H11 A1IWG 33 
# 
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 
A1IWG O2  C9  DOUB N N 1  
A1IWG O3  C9  SING N N 2  
A1IWG C9  C8  SING N N 3  
A1IWG F1  C10 SING N N 4  
A1IWG C8  C10 DOUB Y N 5  
A1IWG C8  C7  SING Y N 6  
A1IWG C10 C11 SING Y N 7  
A1IWG C7  C6  DOUB Y N 8  
A1IWG C11 C12 DOUB Y N 9  
A1IWG C6  C12 SING Y N 10 
A1IWG C6  C5  SING N N 11 
A1IWG C12 C13 SING N N 12 
A1IWG O5  C14 DOUB N N 13 
A1IWG C5  N1  SING N N 14 
A1IWG C13 N1  SING N N 15 
A1IWG C13 O4  DOUB N N 16 
A1IWG N1  C4  SING N N 17 
A1IWG C14 N2  SING N N 18 
A1IWG C14 C4  SING N N 19 
A1IWG N2  C1  SING N N 20 
A1IWG C4  C3  SING N N 21 
A1IWG C1  O1  DOUB N N 22 
A1IWG C1  C2  SING N N 23 
A1IWG C3  C2  SING N N 24 
A1IWG C2  H1  SING N N 25 
A1IWG C2  H2  SING N N 26 
A1IWG C3  H3  SING N N 27 
A1IWG C3  H4  SING N N 28 
A1IWG C4  H5  SING N N 29 
A1IWG C5  H6  SING N N 30 
A1IWG C5  H7  SING N N 31 
A1IWG C7  H8  SING N N 32 
A1IWG C11 H9  SING N N 33 
A1IWG O3  H10 SING N N 34 
A1IWG N2  H11 SING N N 35 
# 
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 
A1IWG InChI            InChI                1.06  "InChI=1S/C14H11FN2O5/c15-9-4-7-6(3-8(9)14(21)22)5-17(13(7)20)10-1-2-11(18)16-12(10)19/h3-4,10H,1-2,5H2,(H,21,22)(H,16,18,19)/t10-/m0/s1" 
A1IWG InChIKey         InChI                1.06  OBCYSDKGKQWABZ-JTQLQIEISA-N                                                                                                               
A1IWG SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cc2CN([C@H]3CCC(=O)NC3=O)C(=O)c2cc1F"                                                                                            
A1IWG SMILES           CACTVS               3.385 "OC(=O)c1cc2CN([CH]3CCC(=O)NC3=O)C(=O)c2cc1F"                                                                                             
A1IWG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c2c(cc(c1C(=O)O)F)C(=O)N(C2)[C@H]3CCC(=O)NC3=O"                                                                                        
A1IWG SMILES           "OpenEye OEToolkits" 2.0.7 "c1c2c(cc(c1C(=O)O)F)C(=O)N(C2)C3CCC(=O)NC3=O"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IWG 
_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-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-6-fluoranyl-1-oxidanylidene-3~{H}-isoindole-5-carboxylic 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 
A1IWG "Create component" 2024-12-10 PDBE 
A1IWG "Initial release"  2025-10-22 RCSB 
# 
