data_VK0
# 
_chem_comp.id                                    VK0 
_chem_comp.name                                  "2-[(~{E})-[6-(4-methoxyphenyl)-1-methyl-quinolin-4-ylidene]methyl]-3-methyl-1,3-benzothiazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H23 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2023-09-13 
_chem_comp.pdbx_modified_date                    2024-03-22 
_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                        411.539 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VK0 
_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        8U5K 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
VK0 C1  C1  C 0 1 N N N N N N 7.401  27.049 -21.134 6.727  4.121  -0.049 C1  VK0 1  
VK0 C2  C2  C 0 1 Y N N N N N 6.698  28.237 -23.075 6.089  1.834  0.052  C2  VK0 2  
VK0 C3  C3  C 0 1 Y N N N N N 7.101  29.343 -22.346 6.379  0.480  0.155  C3  VK0 3  
VK0 C4  C4  C 0 1 Y N N N N N 6.927  30.606 -22.874 5.359  -0.448 0.142  C4  VK0 4  
VK0 C5  C5  C 0 1 Y N N N N N 6.358  30.807 -24.132 4.036  -0.026 0.025  C5  VK0 5  
VK0 C6  C6  C 0 1 Y N N N N N 6.191  32.201 -24.607 2.937  -1.022 0.011  C6  VK0 6  
VK0 C7  C7  C 0 1 Y N N N N N 5.684  32.552 -25.870 3.227  -2.384 0.115  C7  VK0 7  
VK0 C8  C8  C 0 1 Y N N N N N 5.541  33.875 -26.243 2.216  -3.319 0.105  C8  VK0 8  
VK0 C9  C9  C 0 1 Y N N N N N 5.894  34.909 -25.352 0.892  -2.911 -0.009 C9  VK0 9  
VK0 C10 C10 C 0 1 Y N N N N N 6.393  34.558 -24.076 0.596  -1.540 -0.118 C10 VK0 10 
VK0 C11 C11 C 0 1 Y N N N N N 6.528  33.221 -23.737 1.616  -0.598 -0.101 C11 VK0 11 
VK0 C12 C12 C 0 1 N N N N N N 6.759  35.566 -23.167 -0.823 -1.142 -0.249 C12 VK0 12 
VK0 C16 C13 C 0 1 Y N N N N N 9.709  36.964 -17.778 -6.474 0.580  0.182  C16 VK0 13 
VK0 C17 C14 C 0 1 Y N N N N N 10.192 36.229 -16.718 -7.199 1.752  0.188  C17 VK0 14 
VK0 C18 C15 C 0 1 Y N N N N N 10.142 34.841 -16.720 -6.544 2.972  0.114  C18 VK0 15 
VK0 C19 C16 C 0 1 Y N N N N N 9.612  34.136 -17.775 -5.175 3.027  0.034  C19 VK0 16 
VK0 C20 C17 C 0 1 Y N N N N N 9.120  34.865 -18.850 -4.411 1.839  0.026  C20 VK0 17 
VK0 C21 C18 C 0 1 N N N N N N 8.493  32.925 -20.272 -2.197 2.869  -0.132 C21 VK0 18 
VK0 O1  O1  O 0 1 N N N N N N 6.905  27.024 -22.471 7.096  2.745  0.060  O1  VK0 19 
VK0 N1  N1  N 1 1 Y N N N N N 8.543  34.362 -20.012 -3.076 1.701  -0.047 N1  VK0 20 
VK0 C13 C19 C 0 1 N N N N N N 7.249  34.999 -21.945 -1.221 0.175  -0.109 C13 VK0 21 
VK0 C14 C20 C 0 1 Y N N N N N 8.021  35.306 -20.833 -2.592 0.494  -0.039 C14 VK0 22 
VK0 C15 C21 C 0 1 Y N N N N N 9.168  36.269 -18.854 -5.084 0.615  0.107  C15 VK0 23 
VK0 C22 C22 C 0 1 N N N N N N 6.595  36.888 -23.529 -1.791 -2.211 -0.535 C22 VK0 24 
VK0 C23 C23 C 0 1 N N N N N N 6.093  37.190 -24.781 -1.403 -3.494 -0.408 C23 VK0 25 
VK0 C24 C24 C 0 1 N N N N N N 5.276  36.659 -27.001 0.131  -5.207 0.413  C24 VK0 26 
VK0 C25 C25 C 0 1 Y N N N N N 5.946  29.683 -24.844 3.748  1.334  -0.078 C25 VK0 27 
VK0 C26 C26 C 0 1 Y N N N N N 6.114  28.403 -24.324 4.772  2.257  -0.064 C26 VK0 28 
VK0 N2  N2  N 0 1 N N N N N N 5.774  36.246 -25.663 -0.139 -3.832 -0.015 N2  VK0 29 
VK0 S1  S1  S 0 1 Y N N N N N 8.487  36.903 -20.319 -3.893 -0.683 0.071  S1  VK0 30 
VK0 H1  H1  H 0 1 N N N N N N 7.522  26.019 -20.768 7.623  4.741  -0.030 H1  VK0 31 
VK0 H2  H2  H 0 1 N N N N N N 8.374  27.562 -21.113 6.195  4.281  -0.987 H2  VK0 32 
VK0 H3  H3  H 0 1 N N N N N N 6.690  27.586 -20.489 6.081  4.392  0.786  H3  VK0 33 
VK0 H4  H4  H 0 1 N N N N N N 7.548  29.218 -21.371 7.405  0.153  0.246  H4  VK0 34 
VK0 H5  H5  H 0 1 N N N N N N 7.240  31.463 -22.297 5.585  -1.501 0.222  H5  VK0 35 
VK0 H6  H6  H 0 1 N N N N N N 5.401  31.773 -26.562 4.254  -2.707 0.203  H6  VK0 36 
VK0 H7  H7  H 0 1 N N N N N N 5.157  34.118 -27.223 2.451  -4.370 0.187  H7  VK0 37 
VK0 H8  H8  H 0 1 N N N N N N 6.910  32.967 -22.759 1.386  0.455  -0.176 H8  VK0 38 
VK0 H10 H9  H 0 1 N N N N N N 9.749  38.043 -17.774 -6.986 -0.370 0.239  H10 VK0 39 
VK0 H11 H10 H 0 1 N N N N N N 10.618 36.742 -15.869 -8.276 1.720  0.251  H11 VK0 40 
VK0 H12 H11 H 0 1 N N N N N N 10.530 34.300 -15.869 -7.117 3.888  0.119  H12 VK0 41 
VK0 H13 H12 H 0 1 N N N N N N 9.580  33.057 -17.768 -4.679 3.985  -0.024 H13 VK0 42 
VK0 H14 H13 H 0 1 N N N N N N 7.999  32.744 -21.238 -1.919 3.189  0.873  H14 VK0 43 
VK0 H16 H14 H 0 1 N N N N N N 9.516  32.522 -20.302 -1.298 2.608  -0.691 H16 VK0 44 
VK0 H15 H15 H 0 1 N N N N N N 7.926  32.427 -19.471 -2.718 3.680  -0.640 H15 VK0 45 
VK0 H9  H16 H 0 1 N N N N N N 6.896  33.982 -21.860 -0.480 0.960  -0.054 H9  VK0 46 
VK0 H17 H17 H 0 1 N N N N N N 6.856  37.678 -22.841 -2.799 -1.971 -0.841 H17 VK0 47 
VK0 H18 H18 H 0 1 N N N N N N 5.955  38.226 -25.052 -2.112 -4.279 -0.625 H18 VK0 48 
VK0 H21 H19 H 0 1 N N N N N N 5.060  35.765 -27.604 -0.035 -5.293 1.487  H21 VK0 49 
VK0 H19 H20 H 0 1 N N N N N N 4.357  37.253 -26.883 -0.537 -5.889 -0.114 H19 VK0 50 
VK0 H20 H21 H 0 1 N N N N N N 6.042  37.265 -27.506 1.165  -5.462 0.183  H20 VK0 51 
VK0 H22 H22 H 0 1 N N N N N N 5.489  29.807 -25.815 2.724  1.664  -0.170 H22 VK0 52 
VK0 H23 H23 H 0 1 N N N N N N 5.791  27.542 -24.890 4.550  3.311  -0.144 H23 VK0 53 
# 
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 
VK0 C1  O1  SING N N 1  
VK0 O1  C2  SING N N 2  
VK0 C2  C3  DOUB Y N 3  
VK0 C3  C4  SING Y N 4  
VK0 C4  C5  DOUB Y N 5  
VK0 C5  C6  SING N N 6  
VK0 C6  C7  DOUB Y N 7  
VK0 C7  C8  SING Y N 8  
VK0 C8  C9  DOUB Y N 9  
VK0 C9  C10 SING Y N 10 
VK0 C10 C11 DOUB Y N 11 
VK0 C10 C12 SING N N 12 
VK0 C12 C13 DOUB N E 13 
VK0 C13 C14 SING N N 14 
VK0 C14 S1  SING Y N 15 
VK0 S1  C15 SING Y N 16 
VK0 C15 C16 DOUB Y N 17 
VK0 C16 C17 SING Y N 18 
VK0 C17 C18 DOUB Y N 19 
VK0 C18 C19 SING Y N 20 
VK0 C19 C20 DOUB Y N 21 
VK0 C20 N1  SING Y N 22 
VK0 N1  C21 SING N N 23 
VK0 C12 C22 SING N N 24 
VK0 C22 C23 DOUB N N 25 
VK0 C23 N2  SING N N 26 
VK0 N2  C24 SING N N 27 
VK0 C5  C25 SING Y N 28 
VK0 C25 C26 DOUB Y N 29 
VK0 C2  C26 SING Y N 30 
VK0 C6  C11 SING Y N 31 
VK0 C14 N1  DOUB Y N 32 
VK0 C9  N2  SING N N 33 
VK0 C15 C20 SING Y N 34 
VK0 C1  H1  SING N N 35 
VK0 C1  H2  SING N N 36 
VK0 C1  H3  SING N N 37 
VK0 C3  H4  SING N N 38 
VK0 C4  H5  SING N N 39 
VK0 C7  H6  SING N N 40 
VK0 C8  H7  SING N N 41 
VK0 C11 H8  SING N N 42 
VK0 C16 H10 SING N N 43 
VK0 C17 H11 SING N N 44 
VK0 C18 H12 SING N N 45 
VK0 C19 H13 SING N N 46 
VK0 C21 H14 SING N N 47 
VK0 C21 H16 SING N N 48 
VK0 C21 H15 SING N N 49 
VK0 C13 H9  SING N N 50 
VK0 C22 H17 SING N N 51 
VK0 C23 H18 SING N N 52 
VK0 C24 H21 SING N N 53 
VK0 C24 H19 SING N N 54 
VK0 C24 H20 SING N N 55 
VK0 C25 H22 SING N N 56 
VK0 C26 H23 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 
VK0 SMILES           ACDLabs              12.01 "COc1ccc(cc1)c1ccc2c(c1)C(\C=CN2C)=C\c1sc2ccccc2[n+]1C"                                                                                 
VK0 InChI            InChI                1.06  "InChI=1S/C26H23N2OS/c1-27-15-14-20(17-26-28(2)24-6-4-5-7-25(24)30-26)22-16-19(10-13-23(22)27)18-8-11-21(29-3)12-9-18/h4-17H,1-3H3/q+1" 
VK0 InChIKey         InChI                1.06  STDKZFOWAXBTNR-UHFFFAOYSA-N                                                                                                             
VK0 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)c2ccc3N(C)C=CC(=C\c4sc5ccccc5[n+]4C)/c3c2"                                                                                 
VK0 SMILES           CACTVS               3.385 "COc1ccc(cc1)c2ccc3N(C)C=CC(=Cc4sc5ccccc5[n+]4C)c3c2"                                                                                   
VK0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[n+]1c2ccccc2sc1/C=C/3\C=CN(c4c3cc(cc4)c5ccc(cc5)OC)C"                                                                                
VK0 SMILES           "OpenEye OEToolkits" 2.0.7 "C[n+]1c2ccccc2sc1C=C3C=CN(c4c3cc(cc4)c5ccc(cc5)OC)C"                                                                                   
# 
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 
VK0 "SYSTEMATIC NAME" ACDLabs              12.01 "2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-3-methyl-1,3-benzothiazol-3-ium" 
VK0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(~{E})-[6-(4-methoxyphenyl)-1-methyl-quinolin-4-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VK0 "Create component" 2023-09-13 RCSB 
VK0 "Initial release"  2024-03-27 RCSB 
# 
