data_A1AEE
# 
_chem_comp.id                                    A1AEE 
_chem_comp.name                                  "2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-[2-oxo-2-({[(2P)-2-(1H-pyrazol-1-yl)phenyl]methyl}amino)ethyl]-1,3-benzothiazol-3-ium" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H26 N5 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         365A-087 
_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                        504.625 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AEE 
_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        8VY0 
_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 
A1AEE C1  C1  C 0 1 N N N N N N 5.089  38.588 -25.707 7.576  -1.057 -0.549 C1  A1AEE 1  
A1AEE C2  C2  C 0 1 N N N N N N 6.391  38.270 -23.693 5.523  0.158  -1.071 C2  A1AEE 2  
A1AEE C3  C3  C 0 1 N N N N N N 7.036  37.513 -22.741 4.225  0.442  -0.857 C3  A1AEE 3  
A1AEE C4  C4  C 0 1 N N N N N N 7.097  36.139 -22.874 3.419  -0.475 -0.039 C4  A1AEE 4  
A1AEE C5  C5  C 0 1 N N N N N N 7.652  35.281 -21.872 2.168  -0.118 0.430  C5  A1AEE 5  
A1AEE C8  C6  C 0 1 Y N N N N N 10.580 36.843 -17.858 1.299  5.054  -0.154 C8  A1AEE 6  
A1AEE C11 C7  C 0 1 Y N N N N N 9.545  34.234 -17.520 -0.926 3.642  0.718  C11 A1AEE 7  
A1AEE C12 C8  C 0 1 Y N N N N N 9.154  35.019 -18.596 0.282  2.949  0.480  C12 A1AEE 8  
A1AEE C13 C9  C 0 1 N N N N N N 7.373  33.511 -19.527 -0.498 0.708  1.080  C13 A1AEE 9  
A1AEE C15 C10 C 0 1 N N N N N N 6.324  30.490 -20.362 -2.980 -1.241 -1.087 C15 A1AEE 10 
A1AEE C16 C11 C 0 1 Y N N N N N 6.546  30.000 -21.770 -4.046 -2.197 -0.617 C16 A1AEE 11 
A1AEE C17 C12 C 0 1 Y N N N N N 5.941  30.644 -22.847 -3.826 -3.559 -0.673 C17 A1AEE 12 
A1AEE C18 C13 C 0 1 Y N N N N N 6.140  30.202 -24.137 -4.804 -4.437 -0.242 C18 A1AEE 13 
A1AEE C19 C14 C 0 1 Y N N N N N 6.950  29.116 -24.370 -6.004 -3.954 0.247  C19 A1AEE 14 
A1AEE C20 C15 C 0 1 Y N N N N N 7.566  28.462 -23.317 -6.229 -2.592 0.306  C20 A1AEE 15 
A1AEE C21 C16 C 0 1 Y N N N N N 7.374  28.905 -22.021 -5.247 -1.709 -0.120 C21 A1AEE 16 
A1AEE C24 C17 C 0 1 Y N N N N N 8.267  26.760 -19.425 -5.139 1.836  -0.250 C24 A1AEE 17 
A1AEE C10 C18 C 0 1 Y N N N N N 10.458 34.768 -16.639 -1.000 4.997  0.514  C10 A1AEE 18 
A1AEE C14 C19 C 0 1 N N N N N N 7.928  32.327 -20.268 -1.247 0.166  -0.110 C14 A1AEE 19 
A1AEE C22 C20 C 0 1 Y N N N N N 9.118  28.590 -20.253 -6.590 0.278  0.402  C22 A1AEE 20 
A1AEE C23 C21 C 0 1 Y N N N N N 9.318  27.660 -19.287 -6.408 1.615  0.297  C23 A1AEE 21 
A1AEE C25 C22 C 0 1 Y N N N N N 6.566  35.534 -24.054 4.008  -1.799 0.260  C25 A1AEE 22 
A1AEE C26 C23 C 0 1 Y N N N N N 6.643  34.149 -24.317 3.247  -2.831 0.799  C26 A1AEE 23 
A1AEE C27 C24 C 0 1 Y N N N N N 6.115  33.620 -25.459 3.841  -4.049 1.059  C27 A1AEE 24 
A1AEE C28 C25 C 0 1 Y N N N N N 5.481  34.450 -26.387 5.186  -4.245 0.785  C28 A1AEE 25 
A1AEE C29 C26 C 0 1 Y N N N N N 5.379  35.797 -26.169 5.951  -3.229 0.250  C29 A1AEE 26 
A1AEE C30 C27 C 0 1 Y N N N N N 5.919  36.360 -25.002 5.372  -1.995 -0.017 C30 A1AEE 27 
A1AEE C6  C28 C 0 1 Y N N N N N 8.236  35.551 -20.630 1.737  1.221  0.338  C6  A1AEE 28 
A1AEE C7  C29 C 0 1 Y N N N N N 9.660  36.317 -18.760 1.392  3.679  0.041  C7  A1AEE 29 
A1AEE C9  C30 C 0 1 Y N N N N N 10.968 36.049 -16.802 0.110  5.709  0.084  C9  A1AEE 30 
A1AEE N1  N1  N 0 1 N N N N N N 5.824  37.722 -24.763 6.114  -0.959 -0.551 N1  A1AEE 31 
A1AEE N2  N2  N 1 1 Y N N N N N 8.237  34.681 -19.590 0.538  1.637  0.623  N2  A1AEE 32 
A1AEE N3  N3  N 0 1 N N N N N N 7.492  31.157 -19.812 -2.252 -0.714 0.070  N3  A1AEE 33 
A1AEE N4  N4  N 0 1 Y N N N N N 8.003  28.241 -20.929 -5.471 -0.326 -0.056 N4  A1AEE 34 
A1AEE N5  N5  N 0 1 Y N N N N N 7.452  27.105 -20.421 -4.578 0.673  -0.465 N5  A1AEE 35 
A1AEE O1  O1  O 0 1 N N N N N N 8.715  32.450 -21.209 -0.945 0.520  -1.230 O1  A1AEE 36 
A1AEE S1  S1  S 0 1 Y N N N N N 8.989  37.056 -20.174 2.744  2.569  -0.171 S1  A1AEE 37 
A1AEE H3  H1  H 0 1 N N N N N N 4.687  37.977 -26.529 8.000  -0.157 -0.996 H3  A1AEE 38 
A1AEE H1  H2  H 0 1 N N N N N N 4.261  39.085 -25.180 7.932  -1.156 0.476  H1  A1AEE 39 
A1AEE H2  H3  H 0 1 N N N N N N 5.772  39.348 -26.115 7.882  -1.929 -1.127 H2  A1AEE 40 
A1AEE H4  H4  H 0 1 N N N N N N 6.344  39.342 -23.567 6.113  0.830  -1.676 H4  A1AEE 41 
A1AEE H5  H5  H 0 1 N N N N N N 7.495  37.994 -21.889 3.782  1.332  -1.280 H5  A1AEE 42 
A1AEE H6  H6  H 0 1 N N N N N N 7.613  34.231 -22.121 1.521  -0.865 0.866  H6  A1AEE 43 
A1AEE H7  H7  H 0 1 N N N N N N 10.976 37.840 -17.982 2.162  5.610  -0.489 H7  A1AEE 44 
A1AEE H10 H8  H 0 1 N N N N N N 9.147  33.240 -17.379 -1.796 3.103  1.061  H10 A1AEE 45 
A1AEE H12 H9  H 0 1 N N N N N N 7.238  33.232 -18.472 -1.191 1.232  1.738  H12 A1AEE 46 
A1AEE H11 H10 H 0 1 N N N N N N 6.398  33.772 -19.964 -0.034 -0.115 1.623  H11 A1AEE 47 
A1AEE H15 H11 H 0 1 N N N N N N 6.077  29.629 -19.724 -2.286 -1.765 -1.744 H15 A1AEE 48 
A1AEE H14 H12 H 0 1 N N N N N N 5.482  31.198 -20.364 -3.444 -0.418 -1.630 H14 A1AEE 49 
A1AEE H16 H13 H 0 1 N N N N N N 5.308  31.501 -22.669 -2.891 -3.939 -1.055 H16 A1AEE 50 
A1AEE H17 H14 H 0 1 N N N N N N 5.661  30.707 -24.963 -4.630 -5.502 -0.288 H17 A1AEE 51 
A1AEE H18 H15 H 0 1 N N N N N N 7.107  28.771 -25.381 -6.766 -4.642 0.583  H18 A1AEE 52 
A1AEE H19 H16 H 0 1 N N N N N N 8.196  27.606 -23.507 -7.167 -2.216 0.688  H19 A1AEE 53 
A1AEE H22 H17 H 0 1 N N N N N N 8.128  25.889 -18.802 -4.700 2.799  -0.462 H22 A1AEE 54 
A1AEE H9  H18 H 0 1 N N N N N N 10.786 34.175 -15.798 -1.929 5.516  0.699  H9  A1AEE 55 
A1AEE H20 H19 H 0 1 N N N N N N 9.738  29.453 -20.446 -7.469 -0.216 0.788  H20 A1AEE 56 
A1AEE H21 H20 H 0 1 N N N N N N 10.121 27.626 -18.565 -7.117 2.378  0.584  H21 A1AEE 57 
A1AEE H23 H21 H 0 1 N N N N N N 7.127  33.498 -23.604 2.200  -2.680 1.013  H23 A1AEE 58 
A1AEE H24 H22 H 0 1 N N N N N N 6.187  32.559 -25.646 3.255  -4.854 1.478  H24 A1AEE 59 
A1AEE H25 H23 H 0 1 N N N N N N 5.066  34.023 -27.288 5.639  -5.203 0.992  H25 A1AEE 60 
A1AEE H26 H24 H 0 1 N N N N N N 4.884  36.426 -26.894 6.998  -3.392 0.041  H26 A1AEE 61 
A1AEE H8  H25 H 0 1 N N N N N N 11.682 36.430 -16.087 0.042  6.777  -0.064 H8  A1AEE 62 
A1AEE H13 H26 H 0 1 N N N N N N 7.987  30.719 -19.062 -2.494 -0.998 0.966  H13 A1AEE 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 
A1AEE C1  N1  SING N N 1  
A1AEE N1  C2  SING N N 2  
A1AEE C2  C3  DOUB N N 3  
A1AEE C3  C4  SING N N 4  
A1AEE C4  C5  DOUB N E 5  
A1AEE C5  C6  SING N N 6  
A1AEE C6  S1  SING Y N 7  
A1AEE S1  C7  SING Y N 8  
A1AEE C7  C8  DOUB Y N 9  
A1AEE C8  C9  SING Y N 10 
A1AEE C9  C10 DOUB Y N 11 
A1AEE C10 C11 SING Y N 12 
A1AEE C11 C12 DOUB Y N 13 
A1AEE C12 N2  SING Y N 14 
A1AEE N2  C13 SING N N 15 
A1AEE C13 C14 SING N N 16 
A1AEE C14 O1  DOUB N N 17 
A1AEE C14 N3  SING N N 18 
A1AEE N3  C15 SING N N 19 
A1AEE C15 C16 SING N N 20 
A1AEE C16 C17 DOUB Y N 21 
A1AEE C17 C18 SING Y N 22 
A1AEE C18 C19 DOUB Y N 23 
A1AEE C19 C20 SING Y N 24 
A1AEE C20 C21 DOUB Y N 25 
A1AEE C21 N4  SING N N 26 
A1AEE N4  C22 SING Y N 27 
A1AEE C22 C23 DOUB Y N 28 
A1AEE C23 C24 SING Y N 29 
A1AEE C24 N5  DOUB Y N 30 
A1AEE C4  C25 SING N N 31 
A1AEE C25 C26 DOUB Y N 32 
A1AEE C26 C27 SING Y N 33 
A1AEE C27 C28 DOUB Y N 34 
A1AEE C28 C29 SING Y N 35 
A1AEE C29 C30 DOUB Y N 36 
A1AEE N1  C30 SING N N 37 
A1AEE C6  N2  DOUB Y N 38 
A1AEE C16 C21 SING Y N 39 
A1AEE N4  N5  SING Y N 40 
A1AEE C25 C30 SING Y N 41 
A1AEE C7  C12 SING Y N 42 
A1AEE C1  H3  SING N N 43 
A1AEE C1  H1  SING N N 44 
A1AEE C1  H2  SING N N 45 
A1AEE C2  H4  SING N N 46 
A1AEE C3  H5  SING N N 47 
A1AEE C5  H6  SING N N 48 
A1AEE C8  H7  SING N N 49 
A1AEE C11 H10 SING N N 50 
A1AEE C13 H12 SING N N 51 
A1AEE C13 H11 SING N N 52 
A1AEE C15 H15 SING N N 53 
A1AEE C15 H14 SING N N 54 
A1AEE C17 H16 SING N N 55 
A1AEE C18 H17 SING N N 56 
A1AEE C19 H18 SING N N 57 
A1AEE C20 H19 SING N N 58 
A1AEE C24 H22 SING N N 59 
A1AEE C10 H9  SING N N 60 
A1AEE C22 H20 SING N N 61 
A1AEE C23 H21 SING N N 62 
A1AEE C26 H23 SING N N 63 
A1AEE C27 H24 SING N N 64 
A1AEE C28 H25 SING N N 65 
A1AEE C29 H26 SING N N 66 
A1AEE C9  H8  SING N N 67 
A1AEE N3  H13 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 
A1AEE SMILES           ACDLabs              12.01 "CN1C=C/C(=C\c2sc3ccccc3[n+]2CC(=O)NCc2ccccc2n2cccn2)c2ccccc21"                                                                                                       
A1AEE InChI            InChI                1.06  "InChI=1S/C30H25N5OS/c1-33-18-15-22(24-10-3-5-12-26(24)33)19-30-34(27-13-6-7-14-28(27)37-30)21-29(36)31-20-23-9-2-4-11-25(23)35-17-8-16-32-35/h2-19H,20-21H2,1H3/p+1" 
A1AEE InChIKey         InChI                1.06  IPCKTFJCCLGQKH-UHFFFAOYSA-O                                                                                                                                           
A1AEE SMILES_CANONICAL CACTVS               3.385 "CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4ccccc4n5cccn5)c6ccccc16"                                                                                                       
A1AEE SMILES           CACTVS               3.385 "CN1C=CC(=Cc2sc3ccccc3[n+]2CC(=O)NCc4ccccc4n5cccn5)c6ccccc16"                                                                                                         
A1AEE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(=O)NCc4ccccc4n5cccn5)/c6c1cccc6"                                                                                                    
A1AEE SMILES           "OpenEye OEToolkits" 2.0.7 "CN1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCc4ccccc4n5cccn5)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 
A1AEE "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-[2-oxo-2-({[(2P)-2-(1H-pyrazol-1-yl)phenyl]methyl}amino)ethyl]-1,3-benzothiazol-3-ium" 
A1AEE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[2-[(~{E})-(1-methylquinolin-4-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]-~{N}-[(2-pyrazol-1-ylphenyl)methyl]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 
A1AEE "Create component" 2024-02-07 RCSB 
A1AEE "Initial release"  2025-02-19 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1AEE 
_pdbx_chem_comp_synonyms.name         365A-087 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
