data_A1AEC
# 
_chem_comp.id                                    A1AEC 
_chem_comp.name                                  "3-[2-({[(6P)-2-fluoro-6-(1H-pyrazol-1-yl)phenyl]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                               "C30 H25 F N5 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         365A-061 
_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                        522.616 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AEC 
_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        8VXX 
_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 
A1AEC N1  N1  N 0 1 N N N N N N 5.802  36.766 -25.320 -6.179 1.097  0.522  N1  A1AEC 1  
A1AEC N2  N2  N 1 1 Y N N N N N 8.308  33.328 -20.308 -0.753 -1.795 -0.672 N2  A1AEC 2  
A1AEC N3  N3  N 0 1 N N N N N N 8.057  30.467 -22.524 2.142  0.460  -0.275 N3  A1AEC 3  
A1AEC N4  N4  N 0 1 Y N N N N N 7.869  27.314 -21.055 5.506  0.000  0.235  N4  A1AEC 4  
A1AEC C5  C1  C 0 1 N N N N N N 7.231  34.233 -22.288 -2.308 0.032  -0.534 C5  A1AEC 5  
A1AEC C6  C2  C 0 1 Y N N N N N 7.957  34.372 -21.103 -1.928 -1.318 -0.387 C6  A1AEC 6  
A1AEC C7  C3  C 0 1 Y N N N N N 9.254  35.090 -19.113 -1.677 -3.772 0.016  C7  A1AEC 7  
A1AEC C8  C4  C 0 1 Y N N N N N 9.961  35.653 -18.055 -1.634 -5.139 0.272  C8  A1AEC 8  
A1AEC C9  C5  C 0 1 Y N N N N N 10.442 34.809 -17.080 -0.479 -5.854 0.036  C9  A1AEC 9  
A1AEC C10 C6  C 0 1 Y N N N N N 10.227 33.439 -17.149 0.646  -5.210 -0.457 C10 A1AEC 10 
A1AEC C11 C7  C 0 1 Y N N N N N 9.529  32.866 -18.188 0.623  -3.862 -0.715 C11 A1AEC 11 
A1AEC C12 C8  C 0 1 Y N N N N N 9.040  33.703 -19.180 -0.549 -3.109 -0.482 C12 A1AEC 12 
A1AEC C13 C9  C 0 1 N N N N N N 7.953  31.948 -20.625 0.311  -0.930 -1.189 C13 A1AEC 13 
A1AEC C14 C10 C 0 1 N N N N N N 8.636  31.478 -21.882 1.105  -0.368 -0.038 C14 A1AEC 14 
A1AEC C15 C11 C 0 1 N N N N N N 6.801  29.861 -22.126 2.914  1.005  0.844  C15 A1AEC 15 
A1AEC C16 C12 C 0 1 Y N N N N N 6.637  28.541 -22.824 4.008  1.895  0.312  C16 A1AEC 16 
A1AEC C17 C13 C 0 1 Y N N N N N 5.982  28.487 -24.041 3.769  3.243  0.112  C17 A1AEC 17 
A1AEC C18 C14 C 0 1 Y N N N N N 5.806  27.329 -24.745 4.775  4.060  -0.376 C18 A1AEC 18 
A1AEC C20 C15 C 0 1 Y N N N N N 6.988  26.173 -23.002 6.265  2.188  -0.461 C20 A1AEC 19 
A1AEC C21 C16 C 0 1 Y N N N N N 7.178  27.350 -22.310 5.259  1.365  0.028  C21 A1AEC 20 
A1AEC C22 C17 C 0 1 Y N N N N N 8.721  28.224 -20.448 6.572  -0.526 0.878  C22 A1AEC 21 
A1AEC C23 C18 C 0 1 Y N N N N N 9.100  27.689 -19.260 6.436  -1.873 0.868  C23 A1AEC 22 
A1AEC C24 C19 C 0 1 Y N N N N N 8.458  26.452 -19.182 5.247  -2.180 0.196  C24 A1AEC 23 
A1AEC C26 C20 C 0 1 Y N N N N N 6.276  33.152 -24.747 -3.163 2.846  -0.662 C26 A1AEC 24 
A1AEC C27 C21 C 0 1 Y N N N N N 5.795  32.640 -25.917 -3.587 4.157  -0.592 C27 A1AEC 25 
A1AEC C28 C22 C 0 1 Y N N N N N 5.310  33.498 -26.908 -4.868 4.456  -0.155 C28 A1AEC 26 
A1AEC C29 C23 C 0 1 Y N N N N N 5.308  34.852 -26.723 -5.738 3.451  0.216  C29 A1AEC 27 
A1AEC C1  C24 C 0 1 N N N N N N 5.214  37.665 -26.335 -7.402 1.414  1.264  C1  A1AEC 28 
A1AEC C19 C25 C 0 1 Y N N N N N 6.321  26.165 -24.217 6.019  3.531  -0.665 C19 A1AEC 29 
A1AEC C2  C26 C 0 1 N N N N N N 6.325  37.290 -24.216 -5.911 -0.205 0.207  C2  A1AEC 30 
A1AEC C25 C27 C 0 1 Y N N N N N 6.293  34.543 -24.515 -4.032 1.824  -0.291 C25 A1AEC 31 
A1AEC C3  C28 C 0 1 N N N N N N 6.832  36.503 -23.204 -4.697 -0.599 -0.219 C3  A1AEC 32 
A1AEC C30 C29 C 0 1 Y N N N N N 5.800  35.397 -25.528 -5.330 2.125  0.154  C30 A1AEC 33 
A1AEC C4  C30 C 0 1 N N N N N N 6.787  35.128 -23.310 -3.629 0.402  -0.355 C4  A1AEC 34 
A1AEC F1  F1  F 0 1 N N N N N N 5.476  29.633 -24.563 2.554  3.762  0.393  F1  A1AEC 35 
A1AEC N5  N5  N 0 1 Y N N N N N 7.707  26.200 -20.256 4.690  -1.058 -0.184 N5  A1AEC 36 
A1AEC O1  O1  O 0 1 N N N N N N 9.650  32.035 -22.299 0.812  -0.662 1.102  O1  A1AEC 37 
A1AEC S1  S1  S 0 1 Y N N N N N 8.537  35.888 -20.469 -2.977 -2.598 0.207  S1  A1AEC 38 
A1AEC H13 H1  H 0 1 N N N N N N 8.517  30.101 -23.333 2.376  0.695  -1.187 H13 A1AEC 39 
A1AEC H6  H2  H 0 1 N N N N N N 6.936  33.211 -22.476 -1.568 0.777  -0.787 H6  A1AEC 40 
A1AEC H7  H3  H 0 1 N N N N N N 10.127 36.719 -18.001 -2.509 -5.642 0.656  H7  A1AEC 41 
A1AEC H8  H4  H 0 1 N N N N N N 10.995 35.219 -16.248 -0.450 -6.915 0.237  H8  A1AEC 42 
A1AEC H9  H5  H 0 1 N N N N N N 10.618 32.806 -16.366 1.549  -5.775 -0.639 H9  A1AEC 43 
A1AEC H10 H6  H 0 1 N N N N N N 9.367  31.799 -18.229 1.507  -3.375 -1.098 H10 A1AEC 44 
A1AEC H12 H7  H 0 1 N N N N N N 8.256  31.300 -19.790 0.969  -1.510 -1.836 H12 A1AEC 45 
A1AEC H11 H8  H 0 1 N N N N N N 6.864  31.882 -20.764 -0.131 -0.112 -1.759 H11 A1AEC 46 
A1AEC H15 H9  H 0 1 N N N N N N 6.799  29.703 -21.037 2.256  1.585  1.491  H15 A1AEC 47 
A1AEC H14 H10 H 0 1 N N N N N N 5.970  30.527 -22.401 3.356  0.188  1.413  H14 A1AEC 48 
A1AEC H16 H11 H 0 1 N N N N N N 5.279  27.326 -25.688 4.587  5.112  -0.532 H16 A1AEC 49 
A1AEC H18 H12 H 0 1 N N N N N N 7.363  25.247 -22.593 7.239  1.777  -0.683 H18 A1AEC 50 
A1AEC H19 H13 H 0 1 N N N N N N 9.026  29.180 -20.846 7.387  0.028  1.321  H19 A1AEC 51 
A1AEC H20 H14 H 0 1 N N N N N N 9.761  28.129 -18.527 7.122  -2.585 1.301  H20 A1AEC 52 
A1AEC H21 H15 H 0 1 N N N N N N 8.558  25.775 -18.346 4.858  -3.172 0.021  H21 A1AEC 53 
A1AEC H22 H16 H 0 1 N N N N N N 6.649  32.482 -23.987 -2.165 2.614  -1.002 H22 A1AEC 54 
A1AEC H23 H17 H 0 1 N N N N N N 5.789  31.572 -26.077 -2.917 4.954  -0.878 H23 A1AEC 55 
A1AEC H24 H18 H 0 1 N N N N N N 4.932  33.086 -27.832 -5.189 5.486  -0.105 H24 A1AEC 56 
A1AEC H25 H19 H 0 1 N N N N N N 4.928  35.502 -27.497 -6.734 3.696  0.556  H25 A1AEC 57 
A1AEC H3  H20 H 0 1 N N N N N N 4.831  37.068 -27.176 -7.952 0.496  1.467  H3  A1AEC 58 
A1AEC H1  H21 H 0 1 N N N N N N 4.389  38.236 -25.885 -7.141 1.897  2.206  H1  A1AEC 59 
A1AEC H2  H22 H 0 1 N N N N N N 5.985  38.360 -26.700 -8.023 2.086  0.671  H2  A1AEC 60 
A1AEC H17 H23 H 0 1 N N N N N N 6.204  25.236 -24.756 6.802  4.171  -1.046 H17 A1AEC 61 
A1AEC H4  H24 H 0 1 N N N N N N 6.354  38.364 -24.109 -6.697 -0.939 0.302  H4  A1AEC 62 
A1AEC H5  H25 H 0 1 N N N N N N 7.265  36.963 -22.328 -4.510 -1.636 -0.457 H5  A1AEC 63 
# 
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 
A1AEC C1  N1  SING N N 1  
A1AEC N1  C2  SING N N 2  
A1AEC C2  C3  DOUB N N 3  
A1AEC C3  C4  SING N N 4  
A1AEC C4  C5  DOUB N E 5  
A1AEC C5  C6  SING N N 6  
A1AEC C6  S1  SING Y N 7  
A1AEC S1  C7  SING Y N 8  
A1AEC C7  C8  DOUB Y N 9  
A1AEC C8  C9  SING Y N 10 
A1AEC C9  C10 DOUB Y N 11 
A1AEC C10 C11 SING Y N 12 
A1AEC C11 C12 DOUB Y N 13 
A1AEC C12 N2  SING Y N 14 
A1AEC N2  C13 SING N N 15 
A1AEC C13 C14 SING N N 16 
A1AEC C14 O1  DOUB N N 17 
A1AEC C14 N3  SING N N 18 
A1AEC N3  C15 SING N N 19 
A1AEC C15 C16 SING N N 20 
A1AEC C16 C17 SING Y N 21 
A1AEC C17 F1  SING N N 22 
A1AEC C17 C18 DOUB Y N 23 
A1AEC C18 C19 SING Y N 24 
A1AEC C19 C20 DOUB Y N 25 
A1AEC C20 C21 SING Y N 26 
A1AEC C21 N4  SING N N 27 
A1AEC N4  C22 SING Y N 28 
A1AEC C22 C23 DOUB Y N 29 
A1AEC C23 C24 SING Y N 30 
A1AEC C24 N5  DOUB Y N 31 
A1AEC C4  C25 SING N N 32 
A1AEC C25 C26 SING Y N 33 
A1AEC C26 C27 DOUB Y N 34 
A1AEC C27 C28 SING Y N 35 
A1AEC C28 C29 DOUB Y N 36 
A1AEC C29 C30 SING Y N 37 
A1AEC N1  C30 SING N N 38 
A1AEC C6  N2  DOUB Y N 39 
A1AEC C16 C21 DOUB Y N 40 
A1AEC N4  N5  SING Y N 41 
A1AEC C25 C30 DOUB Y N 42 
A1AEC C7  C12 SING Y N 43 
A1AEC N3  H13 SING N N 44 
A1AEC C5  H6  SING N N 45 
A1AEC C8  H7  SING N N 46 
A1AEC C9  H8  SING N N 47 
A1AEC C10 H9  SING N N 48 
A1AEC C11 H10 SING N N 49 
A1AEC C13 H12 SING N N 50 
A1AEC C13 H11 SING N N 51 
A1AEC C15 H15 SING N N 52 
A1AEC C15 H14 SING N N 53 
A1AEC C18 H16 SING N N 54 
A1AEC C20 H18 SING N N 55 
A1AEC C22 H19 SING N N 56 
A1AEC C23 H20 SING N N 57 
A1AEC C24 H21 SING N N 58 
A1AEC C26 H22 SING N N 59 
A1AEC C27 H23 SING N N 60 
A1AEC C28 H24 SING N N 61 
A1AEC C29 H25 SING N N 62 
A1AEC C1  H3  SING N N 63 
A1AEC C1  H1  SING N N 64 
A1AEC C1  H2  SING N N 65 
A1AEC C19 H17 SING N N 66 
A1AEC C2  H4  SING N N 67 
A1AEC C3  H5  SING N N 68 
# 
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 
A1AEC SMILES           ACDLabs              12.01 "Fc1cccc(n2cccn2)c1CNC(=O)C[n+]1c2ccccc2sc1\C=C1/C=CN(C)c2ccccc21"                                                                                                        
A1AEC InChI            InChI                1.06  "InChI=1S/C30H24FN5OS/c1-34-17-14-21(22-8-2-3-10-25(22)34)18-30-35(27-11-4-5-13-28(27)38-30)20-29(37)32-19-23-24(31)9-6-12-26(23)36-16-7-15-33-36/h2-18H,19-20H2,1H3/p+1" 
A1AEC InChIKey         InChI                1.06  WJZSCZPHSLKFLO-UHFFFAOYSA-O                                                                                                                                               
A1AEC SMILES_CANONICAL CACTVS               3.385 "CN1C=CC(=C\c2sc3ccccc3[n+]2CC(=O)NCc4c(F)cccc4n5cccn5)/c6ccccc16"                                                                                                        
A1AEC SMILES           CACTVS               3.385 "CN1C=CC(=Cc2sc3ccccc3[n+]2CC(=O)NCc4c(F)cccc4n5cccn5)c6ccccc16"                                                                                                          
A1AEC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(=O)NCc4c(cccc4F)n5cccn5)/c6c1cccc6"                                                                                                     
A1AEC SMILES           "OpenEye OEToolkits" 2.0.7 "CN1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCc4c(cccc4F)n5cccn5)c6c1cccc6"                                                                                                        
# 
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 
A1AEC "SYSTEMATIC NAME" ACDLabs              12.01 "3-[2-({[(6P)-2-fluoro-6-(1H-pyrazol-1-yl)phenyl]methyl}amino)-2-oxoethyl]-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium" 
A1AEC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2-fluoranyl-6-pyrazol-1-yl-phenyl)methyl]-2-[2-[(~{E})-(1-methylquinolin-4-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanamide"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AEC "Create component" 2024-02-07 RCSB 
A1AEC "Initial release"  2025-02-19 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1AEC 
_pdbx_chem_comp_synonyms.name         365A-061 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
