data_A1EIH
# 
_chem_comp.id                                    A1EIH 
_chem_comp.name                                  "(2~{Z})-2-[(1,2-dimethylquinolin-1-ium-4-yl)methylidene]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-1,3-benzothiazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H31 N3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2024-12-25 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        417.609 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EIH 
_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        9L4E 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EIH C1  C1  C 0 1 Y N N N N N 55.896 -15.743 -44.185 -3.466 -4.361 0.520  C1  A1EIH 1  
A1EIH C2  C2  C 0 1 N N N N N N 55.742 -22.483 -47.677 -5.395 3.302  0.108  C2  A1EIH 2  
A1EIH C3  C3  C 0 1 Y N N N N N 55.499 -16.449 -45.316 -3.129 -3.053 0.781  C3  A1EIH 3  
A1EIH C4  C4  C 0 1 Y N N N N N 55.318 -14.697 -55.031 5.175  2.072  0.730  C4  A1EIH 4  
A1EIH C5  C5  C 0 1 Y N N N N N 56.262 -14.602 -46.701 -0.901 -3.489 0.023  C5  A1EIH 5  
A1EIH C6  C6  C 0 1 Y N N N N N 54.569 -15.832 -55.270 4.815  2.837  1.798  C6  A1EIH 6  
A1EIH C7  C7  C 0 1 N N N N N N 55.676 -15.565 -48.923 -0.031 -1.066 0.434  C7  A1EIH 7  
A1EIH N1  N1  N 1 1 Y N N N N N 56.502 -13.250 -53.432 4.557  0.446  -0.909 N1  A1EIH 8  
A1EIH C8  C8  C 0 1 Y N N N N N 55.800 -14.984 -51.336 1.960  0.235  0.067  C8  A1EIH 9  
A1EIH C9  C9  C 0 1 N N N N N N 55.001 -20.157 -48.339 -3.774 1.597  0.687  C9  A1EIH 10 
A1EIH C10 C10 C 0 1 Y N N N N N 54.616 -16.431 -52.916 2.591  1.945  1.780  C10 A1EIH 11 
A1EIH C11 C11 C 0 1 N N N N N N 55.342 -23.244 -49.960 -4.128 4.376  -1.654 C11 A1EIH 12 
A1EIH C12 C12 C 0 1 Y N N N N N 55.743 -14.395 -53.701 4.236  1.207  0.145  C12 A1EIH 13 
A1EIH N2  N2  N 0 1 N N N N N N 55.357 -16.409 -47.849 -1.339 -1.307 0.744  N2  A1EIH 14 
A1EIH C17 C13 C 0 1 N N N N N N 56.834 -12.394 -54.554 5.916  0.530  -1.450 C17 A1EIH 15 
A1EIH C15 C14 C 0 1 Y N N N N N 54.218 -16.700 -54.211 3.528  2.775  2.324  C15 A1EIH 16 
A1EIH C25 C15 C 0 1 Y N N N N N 55.386 -15.275 -52.638 2.931  1.144  0.687  C25 A1EIH 17 
A1EIH C18 C16 C 0 1 Y N N N N N 56.558 -13.831 -51.095 2.404  -0.525 -1.026 C18 A1EIH 18 
A1EIH C26 C17 C 0 1 Y N N N N N 56.903 -12.971 -52.161 3.700  -0.373 -1.477 C26 A1EIH 19 
A1EIH C22 C18 C 0 1 N N N N N N 57.716 -11.740 -51.891 4.155  -1.188 -2.659 C22 A1EIH 20 
A1EIH C19 C19 C 0 1 N N N N N N 55.456 -15.852 -50.265 0.640  0.113  0.564  C19 A1EIH 21 
A1EIH C16 C20 C 0 1 Y N N N N N 55.684 -15.876 -46.577 -1.829 -2.583 0.537  C16 A1EIH 22 
A1EIH C13 C21 C 0 1 Y N N N N N 56.470 -14.478 -44.310 -2.529 -5.246 0.015  C13 A1EIH 23 
A1EIH C23 C22 C 0 1 Y N N N N N 56.654 -13.905 -45.566 -1.243 -4.806 -0.233 C23 A1EIH 24 
A1EIH S1  S1  S 0 1 N N N N N N 56.384 -14.116 -48.312 0.615  -2.600 -0.171 S1  A1EIH 25 
A1EIH C14 C23 C 0 1 N N N N N N 54.753 -17.702 -47.998 -2.195 -0.246 1.281  C14 A1EIH 26 
A1EIH C24 C24 C 0 1 N N N N N N 55.719 -18.818 -48.400 -2.879 0.489  0.127  C24 A1EIH 27 
A1EIH N3  N3  N 1 1 N N N N N N 55.932 -21.278 -48.600 -4.431 2.303  -0.421 N3  A1EIH 28 
A1EIH C20 C25 C 0 1 N N N N N N 55.607 -23.737 -48.541 -5.556 4.301  -1.065 C20 A1EIH 29 
A1EIH C21 C26 C 0 1 N N N N N N 55.884 -21.816 -50.018 -3.435 3.075  -1.196 C21 A1EIH 30 
A1EIH H2  H2  H 0 1 N N N N N N 55.759 -16.177 -43.205 -4.472 -4.702 0.715  H2  A1EIH 31 
A1EIH H22 H22 H 0 1 N N N N N N 56.612 -22.582 -47.012 -6.348 2.829  0.344  H22 A1EIH 32 
A1EIH H8  H8  H 0 1 N N N N N N 54.833 -22.348 -47.073 -4.987 3.802  0.986  H8  A1EIH 33 
A1EIH H17 H17 H 0 1 N N N N N N 55.053 -17.428 -45.221 -3.874 -2.380 1.179  H17 A1EIH 34 
A1EIH H27 H27 H 0 1 N N N N N N 55.582 -14.040 -55.847 6.177  2.134  0.332  H27 A1EIH 35 
A1EIH H4  H4  H 0 1 N N N N N N 54.248 -16.059 -56.276 5.540  3.501  2.246  H4  A1EIH 36 
A1EIH H6  H6  H 0 1 N N N N N N 54.203 -20.170 -49.096 -4.530 1.158  1.338  H6  A1EIH 37 
A1EIH H21 H21 H 0 1 N N N N N N 54.560 -20.282 -47.339 -3.167 2.300  1.257  H21 A1EIH 38 
A1EIH H20 H20 H 0 1 N N N N N N 54.340 -17.102 -52.116 1.596  1.900  2.197  H20 A1EIH 39 
A1EIH H11 H11 H 0 1 N N N N N N 54.263 -23.252 -50.172 -4.170 4.421  -2.742 H11 A1EIH 40 
A1EIH H19 H19 H 0 1 N N N N N N 55.864 -23.881 -50.690 -3.602 5.245  -1.260 H19 A1EIH 41 
A1EIH H10 H10 H 0 1 N N N N N N 57.428 -11.539 -54.200 5.954  1.303  -2.218 H10 A1EIH 42 
A1EIH H5  H5  H 0 1 N N N N N N 57.417 -12.966 -55.291 6.611  0.780  -0.649 H5  A1EIH 43 
A1EIH H13 H13 H 0 1 N N N N N N 55.908 -12.028 -55.023 6.193  -0.430 -1.886 H13 A1EIH 44 
A1EIH H28 H28 H 0 1 N N N N N N 53.632 -17.584 -54.417 3.267  3.392  3.171  H28 A1EIH 45 
A1EIH H18 H18 H 0 1 N N N N N N 56.880 -13.599 -50.091 1.737  -1.224 -1.510 H18 A1EIH 46 
A1EIH H26 H26 H 0 1 N N N N N N 57.044 -10.898 -51.670 4.564  -2.137 -2.311 H26 A1EIH 47 
A1EIH H12 H12 H 0 1 N N N N N N 58.376 -11.919 -51.030 3.307  -1.378 -3.318 H12 A1EIH 48 
A1EIH H16 H16 H 0 1 N N N N N N 58.324 -11.501 -52.776 4.923  -0.640 -3.205 H16 A1EIH 49 
A1EIH H32 H32 H 0 1 N N N N N N 54.993 -16.797 -50.510 0.165  0.954  1.047  H32 A1EIH 50 
A1EIH H24 H24 H 0 1 N N N N N N 56.774 -13.938 -43.425 -2.801 -6.273 -0.183 H24 A1EIH 51 
A1EIH H25 H25 H 0 1 N N N N N N 57.099 -12.925 -45.656 -0.507 -5.488 -0.632 H25 A1EIH 52 
A1EIH H1  H1  H 0 1 N N N N N N 53.974 -17.629 -48.771 -2.952 -0.685 1.932  H1  A1EIH 53 
A1EIH H30 H30 H 0 1 N N N N N N 54.292 -17.977 -47.038 -1.589 0.457  1.851  H30 A1EIH 54 
A1EIH H3  H3  H 0 1 N N N N N N 56.575 -18.829 -47.709 -3.486 -0.214 -0.444 H3  A1EIH 55 
A1EIH H15 H15 H 0 1 N N N N N N 56.078 -18.641 -49.425 -2.123 0.928  -0.524 H15 A1EIH 56 
A1EIH H7  H7  H 0 1 N N N N N N 54.768 -24.355 -48.188 -6.258 3.915  -1.804 H7  A1EIH 57 
A1EIH H23 H23 H 0 1 N N N N N N 56.536 -24.325 -48.508 -5.875 5.277  -0.701 H23 A1EIH 58 
A1EIH H14 H14 H 0 1 N N N N N N 56.895 -21.817 -50.452 -3.113 2.500  -2.064 H14 A1EIH 59 
A1EIH H29 H29 H 0 1 N N N N N N 55.222 -21.189 -50.633 -2.578 3.313  -0.566 H29 A1EIH 60 
A1EIH H31 H31 H 0 1 N N N N N N 56.860 -20.939 -48.447 -4.906 1.645  -1.021 H31 A1EIH 61 
# 
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 
A1EIH C6  C4  DOUB Y N 1  
A1EIH C6  C15 SING Y N 2  
A1EIH C4  C12 SING Y N 3  
A1EIH C17 N1  SING N N 4  
A1EIH C15 C10 DOUB Y N 5  
A1EIH C12 N1  DOUB Y N 6  
A1EIH C12 C25 SING Y N 7  
A1EIH N1  C26 SING Y N 8  
A1EIH C10 C25 SING Y N 9  
A1EIH C25 C8  DOUB Y N 10 
A1EIH C26 C22 SING N N 11 
A1EIH C26 C18 DOUB Y N 12 
A1EIH C8  C18 SING Y N 13 
A1EIH C8  C19 SING N N 14 
A1EIH C19 C7  DOUB N Z 15 
A1EIH C21 C11 SING N N 16 
A1EIH C21 N3  SING N N 17 
A1EIH C11 C20 SING N N 18 
A1EIH C7  S1  SING N N 19 
A1EIH C7  N2  SING N N 20 
A1EIH N3  C9  SING N N 21 
A1EIH N3  C2  SING N N 22 
A1EIH C20 C2  SING N N 23 
A1EIH C24 C9  SING N N 24 
A1EIH C24 C14 SING N N 25 
A1EIH S1  C5  SING N N 26 
A1EIH C14 N2  SING N N 27 
A1EIH N2  C16 SING N N 28 
A1EIH C5  C16 DOUB Y N 29 
A1EIH C5  C23 SING Y N 30 
A1EIH C16 C3  SING Y N 31 
A1EIH C23 C13 DOUB Y N 32 
A1EIH C3  C1  DOUB Y N 33 
A1EIH C13 C1  SING Y N 34 
A1EIH C1  H2  SING N N 35 
A1EIH C2  H22 SING N N 36 
A1EIH C2  H8  SING N N 37 
A1EIH C3  H17 SING N N 38 
A1EIH C4  H27 SING N N 39 
A1EIH C6  H4  SING N N 40 
A1EIH C9  H6  SING N N 41 
A1EIH C9  H21 SING N N 42 
A1EIH C10 H20 SING N N 43 
A1EIH C11 H11 SING N N 44 
A1EIH C11 H19 SING N N 45 
A1EIH C17 H10 SING N N 46 
A1EIH C17 H5  SING N N 47 
A1EIH C17 H13 SING N N 48 
A1EIH C15 H28 SING N N 49 
A1EIH C18 H18 SING N N 50 
A1EIH C22 H26 SING N N 51 
A1EIH C22 H12 SING N N 52 
A1EIH C22 H16 SING N N 53 
A1EIH C19 H32 SING N N 54 
A1EIH C13 H24 SING N N 55 
A1EIH C23 H25 SING N N 56 
A1EIH C14 H1  SING N N 57 
A1EIH C14 H30 SING N N 58 
A1EIH C24 H3  SING N N 59 
A1EIH C24 H15 SING N N 60 
A1EIH C20 H7  SING N N 61 
A1EIH C20 H23 SING N N 62 
A1EIH C21 H14 SING N N 63 
A1EIH C21 H29 SING N N 64 
A1EIH N3  H31 SING N N 65 
# 
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 
A1EIH InChI            InChI                1.06  "InChI=1S/C26H30N3S/c1-20-18-21(22-10-3-4-11-23(22)27(20)2)19-26-29(17-9-16-28-14-7-8-15-28)24-12-5-6-13-25(24)30-26/h3-6,10-13,18-19H,7-9,14-17H2,1-2H3/q+1/p+1" 
A1EIH InChIKey         InChI                1.06  LMLSIKADABVQQP-UHFFFAOYSA-O                                                                                                                                       
A1EIH SMILES_CANONICAL CACTVS               3.385 "Cc1cc(\C=C\2Sc3ccccc3N\2CCC[NH+]4CCCC4)c5ccccc5[n+]1C"                                                                                                           
A1EIH SMILES           CACTVS               3.385 "Cc1cc(C=C2Sc3ccccc3N2CCC[NH+]4CCCC4)c5ccccc5[n+]1C"                                                                                                              
A1EIH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c2ccccc2[n+]1C)/C=C\3/N(c4ccccc4S3)CCC[NH+]5CCCC5"                                                                                                         
A1EIH SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(c2ccccc2[n+]1C)C=C3N(c4ccccc4S3)CCC[NH+]5CCCC5"                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1EIH 
_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~{Z})-2-[(1,2-dimethylquinolin-1-ium-4-yl)methylidene]-3-(3-pyrrolidin-1-ium-1-ylpropyl)-1,3-benzothiazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EIH "Create component" 2024-12-25 PDBC 
A1EIH "Modify charge"    2024-12-26 PDBC 
A1EIH "Initial release"  2025-12-24 RCSB 
# 
