data_EKJ
# 
_chem_comp.id                                    EKJ 
_chem_comp.name                                  "4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H25 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2018-01-18 
_chem_comp.pdbx_modified_date                    2018-08-03 
_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                        407.529 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EKJ 
_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        6C65 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
EKJ C10  C1  C 0 1 Y N N 8.426  33.791 -20.656 -0.304 0.887  -0.681 C10  EKJ 1  
EKJ C11  C2  C 0 1 N N N 7.833  33.171 -21.944 -0.514 -0.498 -1.237 C11  EKJ 2  
EKJ C12  C3  C 0 1 Y N N 7.137  33.879 -22.913 -1.482 -1.250 -0.360 C12  EKJ 3  
EKJ C01  C4  C 0 1 N N N 8.687  26.090 -19.912 6.125  -4.211 0.105  C01  EKJ 4  
EKJ C03  C5  C 0 1 N N N 9.848  27.078 -18.076 5.898  -1.854 -0.267 C03  EKJ 5  
EKJ C04  C6  C 0 1 N N N 10.146 28.494 -17.534 4.927  -0.797 -0.799 C04  EKJ 6  
EKJ C06  C7  C 0 1 N N N 9.323  30.742 -18.533 2.749  0.122  -0.211 C06  EKJ 7  
EKJ C08  C8  C 0 1 N N N 9.091  31.643 -19.792 1.533  0.179  0.677  C08  EKJ 8  
EKJ C13  C9  C 0 1 Y N N 6.978  35.280 -22.947 -1.034 -2.076 0.631  C13  EKJ 9  
EKJ C14  C10 C 0 1 Y N N 6.262  35.916 -23.964 -1.947 -2.762 1.430  C14  EKJ 10 
EKJ C16  C11 C 0 1 N N N 4.966  35.840 -25.994 -4.153 -3.386 2.130  C16  EKJ 11 
EKJ C17  C12 C 0 1 Y N N 5.839  33.806 -24.977 -3.745 -1.843 0.312  C17  EKJ 12 
EKJ C18  C13 C 0 1 Y N N 5.227  33.063 -26.046 -5.133 -1.711 0.138  C18  EKJ 13 
EKJ C19  C14 C 0 1 Y N N 5.344  31.659 -26.072 -5.617 -0.893 -0.836 C19  EKJ 14 
EKJ C20  C15 C 0 1 Y N N 6.058  30.955 -25.062 -4.757 -0.180 -1.669 C20  EKJ 15 
EKJ C21  C16 C 0 1 Y N N 6.659  31.674 -24.006 -3.406 -0.282 -1.531 C21  EKJ 16 
EKJ C22  C17 C 0 1 Y N N 6.539  33.134 -23.977 -2.872 -1.117 -0.536 C22  EKJ 17 
EKJ C24  C18 C 0 1 Y N N 9.256  35.272 -18.733 -0.299 3.269  -0.029 C24  EKJ 18 
EKJ C25  C19 C 0 1 Y N N 9.639  36.189 -17.765 -0.383 4.627  0.270  C25  EKJ 19 
EKJ C26  C20 C 0 1 Y N N 10.275 35.725 -16.619 0.497  5.188  1.168  C26  EKJ 20 
EKJ C27  C21 C 0 1 Y N N 10.492 34.352 -16.485 1.466  4.403  1.776  C27  EKJ 21 
EKJ C28  C22 C 0 1 Y N N 10.102 33.458 -17.457 1.563  3.073  1.495  C28  EKJ 22 
EKJ C29  C23 C 0 1 Y N N 9.450  33.913 -18.620 0.676  2.471  0.580  C29  EKJ 23 
EKJ N05  N1  N 0 1 N N N 9.910  29.392 -18.692 3.745  -0.742 0.065  N05  EKJ 24 
EKJ N09  N2  N 1 1 Y N N 8.993  33.132 -19.657 0.603  1.191  0.169  N09  EKJ 25 
EKJ N15  N3  N 1 1 Y N N 5.703  35.188 -24.958 -3.241 -2.640 1.260  N15  EKJ 26 
EKJ O02  O1  O 0 1 N N N 9.120  27.274 -19.275 5.297  -3.146 -0.367 O02  EKJ 27 
EKJ O07  O2  O 0 1 N N N 9.026  31.071 -17.436 2.831  0.855  -1.174 O07  EKJ 28 
EKJ S23  S1  S 0 1 Y N N 8.489  35.489 -20.257 -1.241 2.246  -1.110 S23  EKJ 29 
EKJ H111 H1  H 0 0 N N N 8.684  32.712 -22.469 -0.919 -0.426 -2.247 H111 EKJ 30 
EKJ H1   H2  H 0 1 N N N 7.144  32.384 -21.602 0.438  -1.027 -1.265 H1   EKJ 31 
EKJ H011 H3  H 0 0 N N N 8.135  26.347 -20.828 5.597  -5.158 -0.005 H011 EKJ 32 
EKJ H012 H4  H 0 0 N N N 9.560  25.473 -20.171 7.047  -4.239 -0.476 H012 EKJ 33 
EKJ H013 H5  H 0 0 N N N 8.029  25.528 -19.233 6.363  -4.047 1.156  H013 EKJ 34 
EKJ H031 H6  H 0 0 N N N 10.785 26.540 -18.280 6.815  -1.834 -0.856 H031 EKJ 35 
EKJ H032 H7  H 0 0 N N N 9.248  26.508 -17.351 6.131  -1.641 0.776  H032 EKJ 36 
EKJ H042 H8  H 0 0 N N N 9.468  28.743 -16.704 5.418  0.176  -0.805 H042 EKJ 37 
EKJ H041 H9  H 0 0 N N N 11.189 28.568 -17.191 4.625  -1.059 -1.812 H041 EKJ 38 
EKJ H081 H10 H 0 0 N N N 9.926  31.444 -20.480 1.042  -0.794 0.684  H081 EKJ 39 
EKJ H082 H11 H 0 0 N N N 8.150  31.306 -20.251 1.835  0.440  1.691  H082 EKJ 40 
EKJ H131 H12 H 0 0 N N N 7.422  35.878 -22.165 0.026  -2.198 0.796  H131 EKJ 41 
EKJ H141 H13 H 0 0 N N N 6.154  36.991 -23.957 -1.579 -3.412 2.210  H141 EKJ 42 
EKJ H163 H14 H 0 0 N N N 4.591  35.090 -26.706 -4.392 -2.785 3.007  H163 EKJ 43 
EKJ H161 H15 H 0 0 N N N 4.117  36.384 -25.554 -5.069 -3.615 1.585  H161 EKJ 44 
EKJ H162 H16 H 0 0 N N N 5.622  36.549 -26.520 -3.677 -4.315 2.445  H162 EKJ 45 
EKJ H181 H17 H 0 0 N N N 4.682  33.578 -26.823 -5.814 -2.257 0.774  H181 EKJ 46 
EKJ H191 H18 H 0 0 N N N 4.882  31.105 -26.876 -6.685 -0.795 -0.966 H191 EKJ 47 
EKJ H201 H19 H 0 0 N N N 6.139  29.879 -25.103 -5.167 0.462  -2.434 H201 EKJ 48 
EKJ H211 H20 H 0 0 N N N 7.200  31.154 -23.229 -2.750 0.275  -2.182 H211 EKJ 49 
EKJ H251 H21 H 0 0 N N N 9.447  37.243 -17.899 -1.137 5.239  -0.202 H251 EKJ 50 
EKJ H261 H22 H 0 0 N N N 10.594 36.412 -15.849 0.432  6.241  1.401  H261 EKJ 51 
EKJ H271 H23 H 0 0 N N N 10.979 33.981 -15.595 2.152  4.851  2.479  H271 EKJ 52 
EKJ H281 H24 H 0 0 N N N 10.297 32.404 -17.327 2.323  2.477  1.977  H281 EKJ 53 
EKJ H051 H25 H 0 0 N N N 10.155 29.075 -19.608 3.679  -1.328 0.835  H051 EKJ 54 
# 
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 
EKJ C10 C11  SING N N 1  
EKJ C10 N09  DOUB Y N 2  
EKJ C10 S23  SING Y N 3  
EKJ C11 C12  SING N N 4  
EKJ C12 C13  DOUB Y N 5  
EKJ C12 C22  SING Y N 6  
EKJ C01 O02  SING N N 7  
EKJ C03 C04  SING N N 8  
EKJ C03 O02  SING N N 9  
EKJ C04 N05  SING N N 10 
EKJ C06 C08  SING N N 11 
EKJ C06 N05  SING N N 12 
EKJ C06 O07  DOUB N N 13 
EKJ C08 N09  SING N N 14 
EKJ C13 C14  SING Y N 15 
EKJ C14 N15  DOUB Y N 16 
EKJ C16 N15  SING N N 17 
EKJ C17 C18  DOUB Y N 18 
EKJ C17 C22  SING Y N 19 
EKJ C17 N15  SING Y N 20 
EKJ C18 C19  SING Y N 21 
EKJ C19 C20  DOUB Y N 22 
EKJ C20 C21  SING Y N 23 
EKJ C21 C22  DOUB Y N 24 
EKJ C24 C25  DOUB Y N 25 
EKJ C24 C29  SING Y N 26 
EKJ C24 S23  SING Y N 27 
EKJ C25 C26  SING Y N 28 
EKJ C26 C27  DOUB Y N 29 
EKJ C27 C28  SING Y N 30 
EKJ C28 C29  DOUB Y N 31 
EKJ C29 N09  SING Y N 32 
EKJ C11 H111 SING N N 33 
EKJ C11 H1   SING N N 34 
EKJ C01 H011 SING N N 35 
EKJ C01 H012 SING N N 36 
EKJ C01 H013 SING N N 37 
EKJ C03 H031 SING N N 38 
EKJ C03 H032 SING N N 39 
EKJ C04 H042 SING N N 40 
EKJ C04 H041 SING N N 41 
EKJ C08 H081 SING N N 42 
EKJ C08 H082 SING N N 43 
EKJ C13 H131 SING N N 44 
EKJ C14 H141 SING N N 45 
EKJ C16 H163 SING N N 46 
EKJ C16 H161 SING N N 47 
EKJ C16 H162 SING N N 48 
EKJ C18 H181 SING N N 49 
EKJ C19 H191 SING N N 50 
EKJ C20 H201 SING N N 51 
EKJ C21 H211 SING N N 52 
EKJ C25 H251 SING N N 53 
EKJ C26 H261 SING N N 54 
EKJ C27 H271 SING N N 55 
EKJ C28 H281 SING N N 56 
EKJ N05 H051 SING N N 57 
# 
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 
EKJ SMILES           ACDLabs              12.01 "c4(Cc1cc[n+](C)c2ccccc12)[n+](CC(NCCOC)=O)c3c(cccc3)s4"                                                                                             
EKJ InChI            InChI                1.03  "InChI=1S/C23H24N3O2S/c1-25-13-11-17(18-7-3-4-8-19(18)25)15-23-26(16-22(27)24-12-14-28-2)20-9-5-6-10-21(20)29-23/h3-11,13H,12,14-16H2,1-2H3/q+1/p+1" 
EKJ InChIKey         InChI                1.03  WEFGJTSJMBBARG-UHFFFAOYSA-O                                                                                                                          
EKJ SMILES_CANONICAL CACTVS               3.385 "COCCNC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc4ccccc14"                                                                                                 
EKJ SMILES           CACTVS               3.385 "COCCNC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc4ccccc14"                                                                                                 
EKJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[n+]1ccc(c2c1cccc2)Cc3[n+](c4ccccc4s3)CC(=O)NCCOC"                                                                                                 
EKJ SMILES           "OpenEye OEToolkits" 2.0.6 "C[n+]1ccc(c2c1cccc2)Cc3[n+](c4ccccc4s3)CC(=O)NCCOC"                                                                                                 
# 
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 
EKJ "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium" 
EKJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(2-methoxyethyl)-2-[2-[(1-methylquinolin-1-ium-4-yl)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 
EKJ "Create component" 2018-01-18 RCSB 
EKJ "Initial release"  2018-08-08 RCSB 
# 
