data_A1AEF
# 
_chem_comp.id                                    A1AEF 
_chem_comp.name                                  "3-(2-{[(2-fluorophenyl)methyl]amino}-2-oxoethyl)-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H23 F N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         365A-088 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-02-07 
_chem_comp.pdbx_modified_date                    2025-02-14 
_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                        456.554 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AEF 
_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        8VY1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AEF C1  C1  C 0 1 N N N N N N 4.677  39.222 -24.921 6.568  -2.099 -0.603 C1  A1AEF 1  
A1AEF C2  C2  C 0 1 N N N N N N 6.215  38.621 -23.151 4.786  -0.507 -1.104 C2  A1AEF 2  
A1AEF C3  C3  C 0 1 N N N N N N 6.969  37.728 -22.422 3.569  0.023  -0.878 C3  A1AEF 3  
A1AEF C4  C4  C 0 1 N N N N N N 7.097  36.421 -22.849 2.607  -0.725 -0.056 C4  A1AEF 4  
A1AEF C7  C5  C 0 1 Y N N N N N 9.536  35.827 -18.708 1.426  3.743  0.054  C7  A1AEF 5  
A1AEF C8  C6  C 0 1 Y N N N N N 10.393 36.191 -17.672 1.599  5.111  -0.137 C8  A1AEF 6  
A1AEF C9  C7  C 0 1 Y N N N N N 10.801 35.207 -16.802 0.564  5.984  0.119  C9  A1AEF 7  
A1AEF C11 C8  C 0 1 Y N N N N N 9.523  33.518 -17.964 -0.846 4.155  0.761  C11 A1AEF 8  
A1AEF C12 C9  C 0 1 Y N N N N N 9.113  34.497 -18.858 0.200  3.241  0.506  C12 A1AEF 9  
A1AEF C13 C10 C 0 1 N N N N N N 7.435  33.150 -20.174 -0.997 1.191  1.100  C13 A1AEF 10 
A1AEF C14 C11 C 0 1 N N N N N N 7.960  32.265 -21.278 -1.848 0.815  -0.086 C14 A1AEF 11 
A1AEF C16 C12 C 0 1 Y N N N N N 6.585  30.312 -23.963 -5.060 -0.950 -0.579 C16 A1AEF 12 
A1AEF C17 C13 C 0 1 Y N N N N N 6.809  29.328 -24.922 -6.285 -0.311 -0.566 C17 A1AEF 13 
A1AEF C18 C14 C 0 1 Y N N N N N 6.041  29.293 -26.076 -7.412 -0.985 -0.135 C18 A1AEF 14 
A1AEF C19 C15 C 0 1 Y N N N N N 5.051  30.227 -26.283 -7.316 -2.299 0.284  C19 A1AEF 15 
A1AEF C20 C16 C 0 1 Y N N N N N 4.811  31.205 -25.349 -6.092 -2.941 0.271  C20 A1AEF 16 
A1AEF C21 C17 C 0 1 Y N N N N N 5.579  31.227 -24.213 -4.962 -2.267 -0.160 C21 A1AEF 17 
A1AEF C22 C18 C 0 1 Y N N N N N 6.568  36.058 -24.123 2.930  -2.139 0.234  C22 A1AEF 18 
A1AEF C23 C19 C 0 1 Y N N N N N 6.756  34.789 -24.704 1.988  -3.007 0.776  C23 A1AEF 19 
A1AEF C26 C20 C 0 1 Y N N N N N 5.255  36.686 -26.080 4.559  -3.919 0.204  C26 A1AEF 20 
A1AEF C27 C21 C 0 1 Y N N N N N 5.800  37.013 -24.830 4.228  -2.594 -0.055 C27 A1AEF 21 
A1AEF C10 C22 C 0 1 Y N N N N N 10.372 33.894 -16.949 -0.656 5.500  0.567  C10 A1AEF 22 
A1AEF C15 C23 C 0 1 N N N N N N 7.419  30.352 -22.706 -3.832 -0.217 -1.054 C15 A1AEF 23 
A1AEF C24 C24 C 0 1 Y N N N N N 6.222  34.492 -25.924 2.336  -4.318 1.027  C24 A1AEF 24 
A1AEF C25 C25 C 0 1 Y N N N N N 5.469  35.446 -26.612 3.615  -4.770 0.741  C25 A1AEF 25 
A1AEF C5  C26 C 0 1 N N N N N N 7.715  35.399 -22.062 1.453  -0.134 0.425  C5  A1AEF 26 
A1AEF C6  C27 C 0 1 Y N N N N N 8.233  35.417 -20.764 1.289  1.264  0.341  C6  A1AEF 27 
A1AEF F1  F1  F 0 1 N N N N N N 5.345  32.190 -23.290 -3.765 -2.893 -0.172 F1  A1AEF 28 
A1AEF N1  N1  N 0 1 N N N N N N 5.594  38.263 -24.269 5.153  -1.720 -0.592 N1  A1AEF 29 
A1AEF N2  N2  N 1 1 Y N N N N N 8.247  34.339 -19.942 0.197  1.903  0.638  N2  A1AEF 30 
A1AEF N3  N3  N 0 1 N N N N N N 7.064  31.417 -21.778 -3.004 0.148  0.099  N3  A1AEF 31 
A1AEF O1  O1  O 0 1 N N N N N N 9.119  32.352 -21.686 -1.492 1.113  -1.206 O1  A1AEF 32 
A1AEF S1  S1  S 0 1 Y N N N N N 8.861  36.825 -19.949 2.535  2.392  -0.172 S1  A1AEF 33 
A1AEF H2  H1  H 0 1 N N N N N N 4.252  38.766 -25.827 7.156  -1.298 -1.050 H2  A1AEF 34 
A1AEF H1  H2  H 0 1 N N N N N N 3.865  39.482 -24.227 6.906  -2.271 0.419  H1  A1AEF 35 
A1AEF H3  H3  H 0 1 N N N N N N 5.232  40.132 -25.194 6.695  -3.012 -1.186 H3  A1AEF 36 
A1AEF H4  H4  H 0 1 N N N N N N 6.126  39.640 -22.804 5.491  0.040  -1.712 H4  A1AEF 37 
A1AEF H5  H5  H 0 1 N N N N N N 7.460  38.050 -21.516 3.304  0.983  -1.294 H5  A1AEF 38 
A1AEF H7  H6  H 0 1 N N N N N N 10.726 37.212 -17.556 2.549  5.489  -0.486 H7  A1AEF 39 
A1AEF H8  H7  H 0 1 N N N N N N 11.467 35.460 -15.990 0.703  7.044  -0.030 H8  A1AEF 40 
A1AEF H10 H8  H 0 1 N N N N N N 9.187  32.496 -18.062 -1.801 3.793  1.111  H10 A1AEF 41 
A1AEF H12 H9  H 0 1 N N N N N N 7.403  32.564 -19.244 -1.569 1.835  1.768  H12 A1AEF 42 
A1AEF H11 H10 H 0 1 N N N N N N 6.417  33.471 -20.440 -0.698 0.288  1.633  H11 A1AEF 43 
A1AEF H16 H11 H 0 1 N N N N N N 7.582  28.590 -24.767 -6.361 0.715  -0.892 H16 A1AEF 44 
A1AEF H17 H12 H 0 1 N N N N N N 6.221  28.528 -26.817 -8.369 -0.484 -0.125 H17 A1AEF 45 
A1AEF H18 H13 H 0 1 N N N N N N 4.459  30.190 -27.186 -8.197 -2.824 0.621  H18 A1AEF 46 
A1AEF H19 H14 H 0 1 N N N N N N 4.035  31.940 -25.506 -6.016 -3.967 0.599  H19 A1AEF 47 
A1AEF H20 H15 H 0 1 N N N N N N 7.330  34.041 -24.177 0.991  -2.656 0.999  H20 A1AEF 48 
A1AEF H23 H16 H 0 1 N N N N N N 4.667  37.413 -26.621 5.552  -4.281 -0.015 H23 A1AEF 49 
A1AEF H9  H17 H 0 1 N N N N N N 10.714 33.148 -16.247 -1.464 6.189  0.766  H9  A1AEF 50 
A1AEF H14 H18 H 0 1 N N N N N N 8.471  30.486 -22.996 -3.260 -0.861 -1.722 H14 A1AEF 51 
A1AEF H15 H19 H 0 1 N N N N N N 7.302  29.390 -22.186 -4.131 0.685  -1.587 H15 A1AEF 52 
A1AEF H21 H20 H 0 1 N N N N N N 6.382  33.516 -26.359 1.608  -4.996 1.448  H21 A1AEF 53 
A1AEF H22 H21 H 0 1 N N N N N N 5.051  35.200 -27.577 3.875  -5.799 0.941  H22 A1AEF 54 
A1AEF H6  H22 H 0 1 N N N N N N 7.796  34.444 -22.559 0.677  -0.743 0.865  H6  A1AEF 55 
A1AEF H13 H23 H 0 1 N N N N N N 6.107  31.515 -21.505 -3.289 -0.091 0.995  H13 A1AEF 56 
# 
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 
A1AEF C1  N1  SING N N 1  
A1AEF N1  C2  SING N N 2  
A1AEF C2  C3  DOUB N N 3  
A1AEF C3  C4  SING N N 4  
A1AEF C4  C5  DOUB N E 5  
A1AEF C5  C6  SING N N 6  
A1AEF C6  S1  SING Y N 7  
A1AEF S1  C7  SING Y N 8  
A1AEF C7  C8  DOUB Y N 9  
A1AEF C8  C9  SING Y N 10 
A1AEF C9  C10 DOUB Y N 11 
A1AEF C10 C11 SING Y N 12 
A1AEF C11 C12 DOUB Y N 13 
A1AEF C12 N2  SING Y N 14 
A1AEF N2  C13 SING N N 15 
A1AEF C13 C14 SING N N 16 
A1AEF C14 O1  DOUB N N 17 
A1AEF C14 N3  SING N N 18 
A1AEF N3  C15 SING N N 19 
A1AEF C15 C16 SING N N 20 
A1AEF C16 C17 DOUB Y N 21 
A1AEF C17 C18 SING Y N 22 
A1AEF C18 C19 DOUB Y N 23 
A1AEF C19 C20 SING Y N 24 
A1AEF C20 C21 DOUB Y N 25 
A1AEF C21 F1  SING N N 26 
A1AEF C4  C22 SING N N 27 
A1AEF C22 C23 DOUB Y N 28 
A1AEF C23 C24 SING Y N 29 
A1AEF C24 C25 DOUB Y N 30 
A1AEF C25 C26 SING Y N 31 
A1AEF C26 C27 DOUB Y N 32 
A1AEF N1  C27 SING N N 33 
A1AEF C6  N2  DOUB Y N 34 
A1AEF C16 C21 SING Y N 35 
A1AEF C22 C27 SING Y N 36 
A1AEF C7  C12 SING Y N 37 
A1AEF C1  H2  SING N N 38 
A1AEF C1  H1  SING N N 39 
A1AEF C1  H3  SING N N 40 
A1AEF C2  H4  SING N N 41 
A1AEF C3  H5  SING N N 42 
A1AEF C8  H7  SING N N 43 
A1AEF C9  H8  SING N N 44 
A1AEF C11 H10 SING N N 45 
A1AEF C13 H12 SING N N 46 
A1AEF C13 H11 SING N N 47 
A1AEF C17 H16 SING N N 48 
A1AEF C18 H17 SING N N 49 
A1AEF C19 H18 SING N N 50 
A1AEF C20 H19 SING N N 51 
A1AEF C23 H20 SING N N 52 
A1AEF C26 H23 SING N N 53 
A1AEF C10 H9  SING N N 54 
A1AEF C15 H14 SING N N 55 
A1AEF C15 H15 SING N N 56 
A1AEF C24 H21 SING N N 57 
A1AEF C25 H22 SING N N 58 
A1AEF C5  H6  SING N N 59 
A1AEF N3  H13 SING N N 60 
# 
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 
A1AEF SMILES           ACDLabs              12.01 "Fc1ccccc1CNC(=O)C[n+]1c2ccccc2sc1\C=C1/C=CN(C)c2ccccc21"                                                                                               
A1AEF InChI            InChI                1.06  "InChI=1S/C27H22FN3OS/c1-30-15-14-19(21-9-3-5-11-23(21)30)16-27-31(24-12-6-7-13-25(24)33-27)18-26(32)29-17-20-8-2-4-10-22(20)28/h2-16H,17-18H2,1H3/p+1" 
A1AEF InChIKey         InChI                1.06  OXVKKJDNZJSEON-UHFFFAOYSA-O                                                                                                                             
A1AEF SMILES_CANONICAL CACTVS               3.385 "CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4ccccc4F)c5ccccc15"                                                                                               
A1AEF SMILES           CACTVS               3.385 "CN1C=CC(=Cc2sc3ccccc3[n+]2CC(=O)NCc4ccccc4F)c5ccccc15"                                                                                                 
A1AEF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(=O)NCc4ccccc4F)/c5c1cccc5"                                                                                            
A1AEF SMILES           "OpenEye OEToolkits" 2.0.7 "CN1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCc4ccccc4F)c5c1cccc5"                                                                                               
# 
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 
A1AEF "SYSTEMATIC NAME" ACDLabs              12.01 "3-(2-{[(2-fluorophenyl)methyl]amino}-2-oxoethyl)-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium" 
A1AEF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2-fluorophenyl)methyl]-2-[2-[(~{E})-(1-methylquinolin-4-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanamide"  
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1AEF 
_pdbx_chem_comp_synonyms.name         365A-088 
_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 
A1AEF "Create component" 2024-02-07 RCSB 
A1AEF "Initial release"  2025-02-19 RCSB 
# 
