data_A1AIM
# 
_chem_comp.id                                    A1AIM 
_chem_comp.name                                  "(8M)-8-{4-(benzylcarbamoyl)-2-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H17 F N2 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-19 
_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                        496.464 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AIM 
_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        9B3B 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AIM C10 C1  C 0 1 Y N N N N N 6.630 -18.860 -31.734 0.813  -0.356 1.321  C10 A1AIM 1  
A1AIM C13 C2  C 0 1 N N N N N N 3.655 -21.205 -32.061 3.540  0.487  -1.117 C13 A1AIM 2  
A1AIM C24 C3  C 0 1 Y N N N N N 4.720 -17.800 -30.738 -0.136 0.938  -0.491 C24 A1AIM 3  
A1AIM C02 C4  C 0 1 N N N N N N 6.834 -12.234 -34.436 -5.745 -2.669 -1.336 C02 A1AIM 4  
A1AIM C04 C5  C 0 1 N N N N N N 6.886 -13.373 -33.400 -4.711 -1.925 -0.603 C04 A1AIM 5  
A1AIM C05 C6  C 0 1 N N N N N N 6.205 -14.564 -33.649 -3.440 -1.792 -1.124 C05 A1AIM 6  
A1AIM C07 C7  C 0 1 Y N N N N N 6.895 -15.445 -31.599 -2.669 -0.515 0.736  C07 A1AIM 7  
A1AIM C08 C8  C 0 1 Y N N N N N 6.873 -16.536 -30.701 -1.620 0.176  1.365  C08 A1AIM 8  
A1AIM C09 C9  C 0 1 Y N N N N N 6.065 -17.783 -31.072 -0.289 0.254  0.721  C09 A1AIM 9  
A1AIM C11 C10 C 0 1 Y N N N N N 5.848 -19.964 -32.051 2.052  -0.280 0.726  C11 A1AIM 10 
A1AIM C12 C11 C 0 1 Y N N N N N 4.504 -19.984 -31.708 2.210  0.407  -0.480 C12 A1AIM 11 
A1AIM C23 C12 C 0 1 Y N N N N N 3.940 -18.905 -31.050 1.109  1.019  -1.084 C23 A1AIM 12 
A1AIM C29 C13 C 0 1 Y N N N N N 7.558 -16.461 -29.494 -1.837 0.787  2.595  C29 A1AIM 13 
A1AIM C30 C14 C 0 1 Y N N N N N 8.278 -15.309 -29.178 -3.079 0.720  3.204  C30 A1AIM 14 
A1AIM C31 C15 C 0 1 Y N N N N N 8.307 -14.233 -30.069 -4.119 0.046  2.601  C31 A1AIM 15 
A1AIM C32 C16 C 0 1 Y N N N N N 7.602 -14.303 -31.290 -3.921 -0.575 1.366  C32 A1AIM 16 
A1AIM C33 C17 C 0 1 N N N N N N 7.607 -13.223 -32.209 -5.015 -1.303 0.696  C33 A1AIM 17 
A1AIM N06 N1  N 0 1 N N N N N N 6.209 -15.548 -32.761 -2.474 -1.121 -0.483 N06 A1AIM 18 
A1AIM N15 N2  N 0 1 N N N N N N 3.539 -21.628 -33.450 4.602  -0.103 -0.533 N15 A1AIM 19 
A1AIM O01 O1  O 0 1 N N N N N N 5.940 -12.210 -35.323 -5.483 -3.178 -2.408 O01 A1AIM 20 
A1AIM O03 O2  O 0 1 N N N N N N 7.647 -11.290 -34.386 -6.985 -2.786 -0.820 O03 A1AIM 21 
A1AIM O14 O3  O 0 1 N N N N N N 3.098 -21.800 -31.196 3.677  1.085  -2.166 O14 A1AIM 22 
A1AIM O25 O4  O 0 1 N N N N N N 4.193 -16.689 -30.053 -1.209 1.532  -1.077 O25 A1AIM 23 
A1AIM O27 O5  O 0 1 N N N N N N 1.589 -17.274 -29.723 -0.141 3.517  -0.386 O27 A1AIM 24 
A1AIM O28 O6  O 0 1 N N N N N N 2.432 -14.721 -29.629 -2.334 3.540  -1.585 O28 A1AIM 25 
A1AIM O34 O7  O 0 1 N N N N N N 8.323 -12.044 -31.936 -6.123 -1.386 1.196  O34 A1AIM 26 
A1AIM S26 S1  S 0 1 N N N N N N 2.653 -16.182 -30.384 -1.428 2.976  -0.647 S26 A1AIM 27 
A1AIM H1  H1  H 0 1 N N N N N N 7.676 -18.842 -32.003 0.695  -0.884 2.256  H1  A1AIM 28 
A1AIM H2  H2  H 0 1 N N N N N N 5.667 -14.686 -34.578 -3.216 -2.244 -2.079 H2  A1AIM 29 
A1AIM H3  H3  H 0 1 N N N N N N 6.287 -20.807 -32.565 2.904  -0.753 1.193  H3  A1AIM 30 
A1AIM H4  H4  H 0 1 N N N N N N 2.895 -18.923 -30.780 1.230  1.551  -2.017 H4  A1AIM 31 
A1AIM H5  H5  H 0 1 N N N N N N 7.533 -17.291 -28.804 -1.031 1.318  3.079  H5  A1AIM 32 
A1AIM H6  H6  H 0 1 N N N N N N 8.814 -15.248 -28.243 -3.234 1.199  4.160  H6  A1AIM 33 
A1AIM H7  H7  H 0 1 N N N N N N 8.870 -13.345 -29.823 -5.084 -0.003 3.082  H7  A1AIM 34 
A1AIM H8  H8  H 0 1 N N N N N N 3.543 -22.049 -34.357 4.493  -0.580 0.304  H8  A1AIM 35 
A1AIM H10 H10 H 0 1 N N N N N N 7.447 -10.663 -35.071 -7.631 -3.285 -1.338 H10 A1AIM 36 
A1AIM F1  F1  F 0 1 N Y N N N N 2.528 -15.974 -31.836 -2.201 2.940  0.766  F1  A1AIM 37 
A1AIM C1  C18 C 0 1 N N N N N N ?     ?       ?       5.922  -0.024 -1.164 C1  A1AIM 38 
A1AIM C2  C19 C 0 1 Y N N N N N ?     ?       ?       6.929  -0.759 -0.317 C2  A1AIM 39 
A1AIM C3  C20 C 0 1 Y N N N N N ?     ?       ?       7.162  -2.104 -0.533 C3  A1AIM 40 
A1AIM C4  C21 C 0 1 Y N N N N N ?     ?       ?       8.086  -2.779 0.243  C4  A1AIM 41 
A1AIM C5  C22 C 0 1 Y N N N N N ?     ?       ?       8.776  -2.108 1.236  C5  A1AIM 42 
A1AIM C6  C23 C 0 1 Y N N N N N ?     ?       ?       8.543  -0.763 1.451  C6  A1AIM 43 
A1AIM C7  C24 C 0 1 Y N N N N N ?     ?       ?       7.623  -0.087 0.671  C7  A1AIM 44 
A1AIM H14 H14 H 0 1 N N N N N N 5.695 -16.384 -32.954 -1.598 -1.061 -0.896 H14 A1AIM 45 
A1AIM H9  H9  H 0 1 N N N N N N ?     ?       ?       5.880  -0.478 -2.154 H9  A1AIM 46 
A1AIM H11 H11 H 0 1 N N N N N N ?     ?       ?       6.219  1.021  -1.256 H11 A1AIM 47 
A1AIM H12 H12 H 0 1 N N N N N N ?     ?       ?       6.623  -2.628 -1.309 H12 A1AIM 48 
A1AIM H13 H13 H 0 1 N N N N N N ?     ?       ?       8.267  -3.830 0.075  H13 A1AIM 49 
A1AIM H15 H15 H 0 1 N N N N N N ?     ?       ?       9.497  -2.635 1.843  H15 A1AIM 50 
A1AIM H16 H16 H 0 1 N N N N N N ?     ?       ?       9.082  -0.239 2.226  H16 A1AIM 51 
A1AIM H17 H17 H 0 1 N N N N N N ?     ?       ?       7.441  0.964  0.839  H17 A1AIM 52 
# 
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 
A1AIM O01 C02 DOUB N N 1  
A1AIM C02 O03 SING N N 2  
A1AIM C02 C04 SING N N 3  
A1AIM C05 C04 DOUB N N 4  
A1AIM C05 N06 SING N N 5  
A1AIM N15 C13 SING N N 6  
A1AIM C04 C33 SING N N 7  
A1AIM N06 C07 SING N N 8  
A1AIM C33 O34 DOUB N N 9  
A1AIM C33 C32 SING N N 10 
A1AIM C13 C12 SING N N 11 
A1AIM C13 O14 DOUB N N 12 
A1AIM C11 C10 DOUB Y N 13 
A1AIM C11 C12 SING Y N 14 
A1AIM C10 C09 SING Y N 15 
A1AIM C12 C23 DOUB Y N 16 
A1AIM C07 C32 DOUB Y N 17 
A1AIM C07 C08 SING Y N 18 
A1AIM C32 C31 SING Y N 19 
A1AIM C09 C24 DOUB Y N 20 
A1AIM C09 C08 SING N N 21 
A1AIM C23 C24 SING Y N 22 
A1AIM C24 O25 SING N N 23 
A1AIM C08 C29 DOUB Y N 24 
A1AIM S26 O25 SING N N 25 
A1AIM S26 O27 DOUB N N 26 
A1AIM S26 O28 DOUB N N 27 
A1AIM C31 C30 DOUB Y N 28 
A1AIM C29 C30 SING Y N 29 
A1AIM C10 H1  SING N N 30 
A1AIM C05 H2  SING N N 31 
A1AIM C11 H3  SING N N 32 
A1AIM C23 H4  SING N N 33 
A1AIM C29 H5  SING N N 34 
A1AIM C30 H6  SING N N 35 
A1AIM C31 H7  SING N N 36 
A1AIM N15 H8  SING N N 37 
A1AIM O03 H10 SING N N 38 
A1AIM S26 F1  SING N N 39 
A1AIM N15 C1  SING N N 40 
A1AIM C1  C2  SING N N 41 
A1AIM C2  C3  SING Y N 42 
A1AIM C3  C4  DOUB Y N 43 
A1AIM C4  C5  SING Y N 44 
A1AIM C5  C6  DOUB Y N 45 
A1AIM C6  C7  SING Y N 46 
A1AIM C7  C2  DOUB Y N 47 
A1AIM N06 H14 SING N N 48 
A1AIM C1  H9  SING N N 49 
A1AIM C1  H11 SING N N 50 
A1AIM C3  H12 SING N N 51 
A1AIM C4  H13 SING N N 52 
A1AIM C5  H15 SING N N 53 
A1AIM C6  H16 SING N N 54 
A1AIM C7  H17 SING N N 55 
# 
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 
A1AIM SMILES           ACDLabs              12.01 "FS(=O)(=O)Oc1cc(ccc1c1cccc2c1NC=C(C2=O)C(=O)O)C(=O)NCc1ccccc1"                                                                                                                 
A1AIM InChI            InChI                1.06  "InChI=1S/C24H17FN2O7S/c25-35(32,33)34-20-11-15(23(29)27-12-14-5-2-1-3-6-14)9-10-16(20)17-7-4-8-18-21(17)26-13-19(22(18)28)24(30)31/h1-11,13H,12H2,(H,26,28)(H,27,29)(H,30,31)" 
A1AIM InChIKey         InChI                1.06  OZKSCFDEHDSVKF-UHFFFAOYSA-N                                                                                                                                                     
A1AIM SMILES_CANONICAL CACTVS               3.385 "OC(=O)C1=CNc2c(cccc2c3ccc(cc3O[S](F)(=O)=O)C(=O)NCc4ccccc4)C1=O"                                                                                                               
A1AIM SMILES           CACTVS               3.385 "OC(=O)C1=CNc2c(cccc2c3ccc(cc3O[S](F)(=O)=O)C(=O)NCc4ccccc4)C1=O"                                                                                                               
A1AIM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CNC(=O)c2ccc(c(c2)OS(=O)(=O)F)c3cccc4c3NC=C(C4=O)C(=O)O"                                                                                                             
A1AIM SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CNC(=O)c2ccc(c(c2)OS(=O)(=O)F)c3cccc4c3NC=C(C4=O)C(=O)O"                                                                                                             
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AIM "SYSTEMATIC NAME" ACDLabs              12.01 "(8M)-8-{4-(benzylcarbamoyl)-2-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid"     
A1AIM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "8-[2-fluorosulfonyloxy-4-[(phenylmethyl)carbamoyl]phenyl]-4-oxidanylidene-1~{H}-quinoline-3-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 
A1AIM "Create component" 2024-03-19 RCSB 
A1AIM "Initial release"  2024-09-25 RCSB 
A1AIM "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AIM 
_pdbx_chem_comp_pcm.modified_residue_id                TYR 
_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               S26 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OH 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
