data_A1AED
# 
_chem_comp.id                                    A1AED 
_chem_comp.name                                  "3-[2-(benzylamino)-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 H24 N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         365A-084 
_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                        438.564 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AED 
_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        8VXZ 
_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 
A1AED C12 C1  C 0 1 Y N N N N N 9.127  34.308 -19.083 0.173  3.125  -0.483 C12 A1AED 1  
A1AED C1  C2  C 0 1 N N N N N N 4.559  39.364 -24.764 -6.560 -1.778 0.521  C1  A1AED 2  
A1AED C5  C3  C 0 1 N N N N N N 7.706  35.399 -22.229 -1.315 -0.154 -0.435 C5  A1AED 3  
A1AED C3  C4  C 0 1 N N N N N N 6.921  37.734 -22.422 -3.440 0.155  0.827  C3  A1AED 4  
A1AED C10 C5  C 0 1 Y N N N N N 10.339 33.638 -17.164 1.187  5.319  -0.523 C10 A1AED 5  
A1AED C13 C6  C 0 1 N N N N N N 7.731  32.925 -20.664 1.226  0.999  -1.085 C13 A1AED 6  
A1AED C14 C7  C 0 1 N N N N N N 8.553  32.217 -21.704 2.040  0.556  0.103  C14 A1AED 7  
A1AED C16 C8  C 0 1 Y N N N N N 5.955  30.879 -23.693 5.116  -1.436 0.603  C16 A1AED 8  
A1AED C17 C9  C 0 1 Y N N N N N 4.768  31.502 -24.051 6.313  -0.813 0.307  C17 A1AED 9  
A1AED N2  N1  N 1 1 Y N N N N N 8.343  34.177 -20.230 0.083  1.791  -0.625 N2  A1AED 10 
A1AED C6  C10 C 0 1 Y N N N N N 8.225  35.329 -20.934 -1.054 1.229  -0.340 C6  A1AED 11 
A1AED C11 C11 C 0 1 Y N N N N N 9.575  33.289 -18.254 1.283  3.965  -0.725 C11 A1AED 12 
A1AED C15 C12 C 0 1 N N N N N N 6.510  31.010 -22.304 3.939  -0.621 1.076  C15 A1AED 13 
A1AED C18 C13 C 0 1 Y N N N N N 4.263  31.378 -25.333 7.391  -1.560 -0.132 C18 A1AED 14 
A1AED C19 C14 C 0 1 Y N N N N N 4.932  30.627 -26.272 7.270  -2.930 -0.275 C19 A1AED 15 
A1AED C2  C15 C 0 1 N N N N N N 6.137  38.660 -23.071 -4.691 -0.294 1.038  C2  A1AED 16 
A1AED C20 C16 C 0 1 Y N N N N N 6.107  29.999 -25.932 6.072  -3.553 0.022  C20 A1AED 17 
A1AED C21 C17 C 0 1 Y N N N N N 6.619  30.121 -24.655 4.995  -2.806 0.460  C21 A1AED 18 
A1AED C22 C18 C 0 1 Y N N N N N 6.500  36.175 -24.221 -2.911 -2.064 -0.227 C22 A1AED 19 
A1AED C23 C19 C 0 1 Y N N N N N 6.687  34.949 -24.891 -2.014 -2.999 -0.732 C23 A1AED 20 
A1AED C24 C20 C 0 1 Y N N N N N 6.128  34.727 -26.117 -2.438 -4.291 -0.968 C24 A1AED 21 
A1AED C25 C21 C 0 1 Y N N N N N 5.347  35.716 -26.721 -3.749 -4.656 -0.704 C25 A1AED 22 
A1AED C26 C22 C 0 1 Y N N N N N 5.131  36.914 -26.100 -4.649 -3.737 -0.204 C26 A1AED 23 
A1AED C27 C23 C 0 1 Y N N N N N 5.703  37.164 -24.844 -4.242 -2.432 0.039  C27 A1AED 24 
A1AED C4  C24 C 0 1 N N N N N N 7.056  36.459 -22.936 -2.510 -0.666 0.038  C4  A1AED 25 
A1AED C7  C25 C 0 1 Y N N N N N 9.439  35.648 -18.801 -1.019 3.710  -0.040 C7  A1AED 26 
A1AED C8  C26 C 0 1 Y N N N N N 10.211 35.984 -17.693 -1.097 5.085  0.159  C8  A1AED 27 
A1AED C9  C27 C 0 1 Y N N N N N 10.653 34.961 -16.884 0.001  5.884  -0.080 C9  A1AED 28 
A1AED N1  N2  N 0 1 N N N N N N 5.495  38.371 -24.197 -5.124 -1.489 0.535  N1  A1AED 29 
A1AED N3  N3  N 0 1 N N N N N N 7.955  31.179 -22.288 3.148  -0.190 -0.079 N3  A1AED 30 
A1AED O1  O1  O 0 1 N N N N N N 9.675  32.617 -22.012 1.699  0.871  1.224  O1  A1AED 31 
A1AED S1  S1  S 0 1 Y N N N N N 8.748  36.699 -19.990 -2.218 2.438  0.180  S1  A1AED 32 
A1AED H2  H1  H 0 1 N N N N N N 4.118  38.966 -25.690 -7.105 -0.934 0.945  H2  A1AED 33 
A1AED H1  H2  H 0 1 N N N N N N 3.760  39.572 -24.037 -6.888 -1.943 -0.505 H1  A1AED 34 
A1AED H3  H3  H 0 1 N N N N N N 5.102  40.294 -24.987 -6.756 -2.672 1.113  H3  A1AED 35 
A1AED H6  H4  H 0 1 N N N N N N 7.815  34.488 -22.799 -0.582 -0.813 -0.877 H6  A1AED 36 
A1AED H5  H5  H 0 1 N N N N N N 7.431  38.004 -21.509 -3.125 1.107  1.229  H5  A1AED 37 
A1AED H9  H6  H 0 1 N N N N N N 10.704 32.861 -16.508 2.043  5.950  -0.712 H9  A1AED 38 
A1AED H12 H7  H 0 1 N N N N N N 7.620  32.265 -19.791 1.847  1.606  -1.745 H12 A1AED 39 
A1AED H11 H8  H 0 1 N N N N N N 6.739  33.144 -21.086 0.868  0.124  -1.627 H11 A1AED 40 
A1AED H16 H9  H 0 1 N N N N N N 4.232  32.090 -23.321 6.408  0.257  0.418  H16 A1AED 41 
A1AED H10 H10 H 0 1 N N N N N N 9.332  32.257 -18.458 2.213  3.538  -1.071 H10 A1AED 42 
A1AED H15 H11 H 0 1 N N N N N N 6.256  30.102 -21.737 3.319  -1.228 1.735  H15 A1AED 43 
A1AED H14 H12 H 0 1 N N N N N N 6.048  31.885 -21.822 4.298  0.254  1.618  H14 A1AED 44 
A1AED H17 H13 H 0 1 N N N N N N 3.340  31.873 -25.598 8.326  -1.073 -0.364 H17 A1AED 45 
A1AED H18 H14 H 0 1 N N N N N N 4.536  30.531 -27.272 8.112  -3.513 -0.619 H18 A1AED 46 
A1AED H4  H15 H 0 1 N N N N N N 6.041  39.651 -22.652 -5.372 0.306  1.621  H4  A1AED 47 
A1AED H19 H16 H 0 1 N N N N N N 6.632  29.407 -26.667 5.978  -4.623 -0.090 H19 A1AED 48 
A1AED H20 H17 H 0 1 N N N N N N 7.543  29.624 -24.400 4.059  -3.292 0.692  H20 A1AED 49 
A1AED H21 H18 H 0 1 N N N N N N 7.281  34.174 -24.428 -0.992 -2.716 -0.939 H21 A1AED 50 
A1AED H22 H19 H 0 1 N N N N N N 6.290  33.785 -26.621 -1.745 -5.021 -1.360 H22 A1AED 51 
A1AED H23 H20 H 0 1 N N N N N N 4.909  35.531 -27.691 -4.069 -5.670 -0.891 H23 A1AED 52 
A1AED H24 H21 H 0 1 N N N N N N 4.521  37.667 -26.576 -5.668 -4.032 -0.002 H24 A1AED 53 
A1AED H7  H22 H 0 1 N N N N N N 10.455 37.013 -17.475 -2.020 5.528  0.501  H7  A1AED 54 
A1AED H8  H23 H 0 1 N N N N N N 11.254 35.192 -16.017 -0.064 6.951  0.075  H8  A1AED 55 
A1AED H13 H24 H 0 1 N N N N N N 8.523  30.487 -22.734 3.421  -0.442 -0.975 H13 A1AED 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 
A1AED C1  N1  SING N N 1  
A1AED N1  C2  SING N N 2  
A1AED C2  C3  DOUB N N 3  
A1AED C3  C4  SING N N 4  
A1AED C4  C5  DOUB N E 5  
A1AED C5  C6  SING N N 6  
A1AED C6  S1  SING Y N 7  
A1AED S1  C7  SING Y N 8  
A1AED C7  C8  DOUB Y N 9  
A1AED C8  C9  SING Y N 10 
A1AED C9  C10 DOUB Y N 11 
A1AED C10 C11 SING Y N 12 
A1AED C11 C12 DOUB Y N 13 
A1AED C12 N2  SING Y N 14 
A1AED N2  C13 SING N N 15 
A1AED C13 C14 SING N N 16 
A1AED C14 O1  DOUB N N 17 
A1AED C14 N3  SING N N 18 
A1AED N3  C15 SING N N 19 
A1AED C15 C16 SING N N 20 
A1AED C16 C17 DOUB Y N 21 
A1AED C17 C18 SING Y N 22 
A1AED C18 C19 DOUB Y N 23 
A1AED C19 C20 SING Y N 24 
A1AED C20 C21 DOUB Y N 25 
A1AED C4  C22 SING N N 26 
A1AED C22 C23 DOUB Y N 27 
A1AED C23 C24 SING Y N 28 
A1AED C24 C25 DOUB Y N 29 
A1AED C25 C26 SING Y N 30 
A1AED C26 C27 DOUB Y N 31 
A1AED N1  C27 SING N N 32 
A1AED C6  N2  DOUB Y N 33 
A1AED C16 C21 SING Y N 34 
A1AED C22 C27 SING Y N 35 
A1AED C7  C12 SING Y N 36 
A1AED C1  H2  SING N N 37 
A1AED C1  H1  SING N N 38 
A1AED C1  H3  SING N N 39 
A1AED C5  H6  SING N N 40 
A1AED C3  H5  SING N N 41 
A1AED C10 H9  SING N N 42 
A1AED C13 H12 SING N N 43 
A1AED C13 H11 SING N N 44 
A1AED C17 H16 SING N N 45 
A1AED C11 H10 SING N N 46 
A1AED C15 H15 SING N N 47 
A1AED C15 H14 SING N N 48 
A1AED C18 H17 SING N N 49 
A1AED C19 H18 SING N N 50 
A1AED C2  H4  SING N N 51 
A1AED C20 H19 SING N N 52 
A1AED C21 H20 SING N N 53 
A1AED C23 H21 SING N N 54 
A1AED C24 H22 SING N N 55 
A1AED C25 H23 SING N N 56 
A1AED C26 H24 SING N N 57 
A1AED C8  H7  SING N N 58 
A1AED C9  H8  SING N N 59 
A1AED 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 
A1AED SMILES           ACDLabs              12.01 "CN1C=C/C(=C\c2sc3ccccc3[n+]2CC(=O)NCc2ccccc2)c2ccccc21"                                                                                            
A1AED InChI            InChI                1.06  "InChI=1S/C27H23N3OS/c1-29-16-15-21(22-11-5-6-12-23(22)29)17-27-30(24-13-7-8-14-25(24)32-27)19-26(31)28-18-20-9-3-2-4-10-20/h2-17H,18-19H2,1H3/p+1" 
A1AED InChIKey         InChI                1.06  ODRPVHJDFXJROA-UHFFFAOYSA-O                                                                                                                         
A1AED SMILES_CANONICAL CACTVS               3.385 "CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4ccccc4)c5ccccc15"                                                                                            
A1AED SMILES           CACTVS               3.385 "CN1C=CC(=Cc2sc3ccccc3[n+]2CC(=O)NCc4ccccc4)c5ccccc15"                                                                                              
A1AED SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(=O)NCc4ccccc4)/c5c1cccc5"                                                                                         
A1AED SMILES           "OpenEye OEToolkits" 2.0.7 "CN1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCc4ccccc4)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 
A1AED "SYSTEMATIC NAME" ACDLabs              12.01 "3-[2-(benzylamino)-2-oxoethyl]-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium"        
A1AED "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[2-[(~{E})-(1-methylquinolin-4-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]-~{N}-(phenylmethyl)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 
A1AED "Create component" 2024-02-07 RCSB 
A1AED "Initial release"  2025-02-19 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1AED 
_pdbx_chem_comp_synonyms.name         365A-084 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
