data_LQ6
# 
_chem_comp.id                                    LQ6 
_chem_comp.name                                  "(2~{S})-4-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonyl]-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H19 Cl2 N5 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-07-07 
_chem_comp.pdbx_modified_date                    2022-09-23 
_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                        508.378 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LQ6 
_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        8ACD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
LQ6 N1  N1  N  0 1 N N N 11.503 1.564  19.625 2.202  -0.739 0.853  N1  LQ6 1  
LQ6 N3  N2  N  0 1 N N N 11.803 -0.184 16.994 4.650  -0.210 -1.325 N3  LQ6 2  
LQ6 C4  C1  C  0 1 Y N N 9.906  2.014  23.512 -0.927 1.950  0.953  C4  LQ6 3  
LQ6 C5  C2  C  0 1 N N N 11.142 2.914  21.613 1.402  1.563  0.856  C5  LQ6 4  
LQ6 C6  C3  C  0 1 N N N 12.120 2.522  20.534 2.497  0.613  1.350  C6  LQ6 5  
LQ6 C7  C4  C  0 1 N N N 11.062 0.363  20.331 0.856  -1.287 1.081  C7  LQ6 6  
LQ6 C8  C5  C  0 1 N N S 10.082 0.728  21.443 -0.175 -0.261 0.598  C8  LQ6 7  
LQ6 C10 C6  C  0 1 N N N 10.113 -2.100 23.982 -3.366 -2.362 0.833  C10 LQ6 8  
LQ6 C13 C7  C  0 1 Y N N 8.760  -0.653 27.226 -3.700 -5.968 -0.080 C13 LQ6 9  
LQ6 C15 C8  C  0 1 N N N 11.373 1.796  18.313 3.138  -1.456 0.199  C15 LQ6 10 
LQ6 C17 C9  C  0 1 N N N 11.469 -1.234 16.184 5.831  0.353  -1.629 C17 LQ6 11 
LQ6 C20 C10 C  0 1 Y N N 8.529  1.755  23.571 -1.251 2.237  -0.366 C20 LQ6 12 
LQ6 N   N3  N  0 1 N N N 10.650 1.736  22.347 0.087  1.033  1.241  N   LQ6 13 
LQ6 C   C11 C  0 1 Y N N 7.821  2.039  24.728 -2.251 3.149  -0.648 C   LQ6 14 
LQ6 O   O1  O  0 1 N N N 8.790  -1.276 21.657 -2.261 -0.054 1.681  O   LQ6 15 
LQ6 C1  C12 C  0 1 Y N N 8.475  2.569  25.829 -2.928 3.776  0.384  C1  LQ6 16 
LQ6 C11 C13 C  0 1 Y N N 9.343  -1.573 25.149 -3.633 -3.691 0.175  C11 LQ6 17 
LQ6 C12 C14 C  0 1 Y N N 9.834  -1.034 26.366 -3.367 -4.883 0.712  C12 LQ6 18 
LQ6 C14 C15 C  0 1 Y N N 7.548  -0.893 26.672 -4.232 -5.657 -1.264 C14 LQ6 19 
LQ6 C16 C16 C  0 1 N N N 10.872 0.720  17.441 4.452  -0.845 -0.118 C16 LQ6 20 
LQ6 C18 C17 C  0 1 N N N 9.563  0.605  17.101 5.471  -0.906 0.778  C18 LQ6 21 
LQ6 C19 C18 C  0 1 N N N 9.146  -0.460 16.258 6.753  -0.288 0.421  C19 LQ6 22 
LQ6 C2  C19 C  0 1 Y N N 9.829  2.838  25.771 -2.606 3.492  1.699  C2  LQ6 23 
LQ6 C3  C20 C  0 1 Y N N 10.542 2.564  24.618 -1.608 2.581  1.986  C3  LQ6 24 
LQ6 C9  C21 C  0 1 N N N 9.720  -0.604 22.101 -1.560 -0.732 0.959  C9  LQ6 25 
LQ6 N2  N4  N  0 1 N N N 10.492 -0.999 23.121 -2.020 -1.905 0.481  N2  LQ6 26 
LQ6 N4  N5  N  0 1 N N N 10.147 -1.320 15.838 6.869  0.325  -0.775 N4  LQ6 27 
LQ6 O1  O2  O  0 1 N N N 12.295 -2.067 15.822 5.964  0.904  -2.705 O1  LQ6 28 
LQ6 O2  O3  O  0 1 N N N 7.986  -0.674 15.906 7.693  -0.320 1.194  O2  LQ6 29 
LQ6 O3  O4  O  0 1 N N N 11.661 2.877  17.815 2.906  -2.602 -0.129 O3  LQ6 30 
LQ6 S   S1  S  0 1 Y N N 7.642  -1.581 25.112 -4.341 -3.909 -1.421 S   LQ6 31 
LQ6 CL  CL1 CL 0 0 N N N 6.105  1.754  24.763 -2.658 3.508  -2.297 CL  LQ6 32 
LQ6 CL1 CL2 CL 0 0 N N N 7.622  2.867  27.308 -4.182 4.922  0.027  CL1 LQ6 33 
LQ6 H15 H1  H  0 1 N N N 12.758 -0.071 17.270 3.922  -0.166 -1.965 H15 LQ6 34 
LQ6 H3  H2  H  0 1 N N N 11.642 3.593  22.320 1.543  2.546  1.306  H3  LQ6 35 
LQ6 H4  H3  H  0 1 N N N 10.288 3.430  21.151 1.456  1.648  -0.229 H4  LQ6 36 
LQ6 H6  H4  H  0 1 N N N 13.008 2.066  20.996 2.513  0.606  2.440  H6  LQ6 37 
LQ6 H5  H5  H  0 1 N N N 12.419 3.418  19.971 3.465  0.940  0.970  H5  LQ6 38 
LQ6 H7  H6  H  0 1 N N N 10.567 -0.314 19.620 0.739  -2.215 0.522  H7  LQ6 39 
LQ6 H8  H7  H  0 1 N N N 11.936 -0.141 20.769 0.714  -1.475 2.145  H8  LQ6 40 
LQ6 H   H8  H  0 1 N N N 9.173  1.138  20.978 -0.099 -0.151 -0.484 H   LQ6 41 
LQ6 H11 H9  H  0 1 N N N 9.487  -2.808 23.419 -4.099 -1.633 0.489  H11 LQ6 42 
LQ6 H10 H10 H  0 1 N N N 11.017 -2.614 24.340 -3.442 -2.471 1.915  H10 LQ6 43 
LQ6 H13 H11 H  0 1 N N N 8.898  -0.222 28.207 -3.537 -6.988 0.234  H13 LQ6 44 
LQ6 H18 H12 H  0 1 N N N 8.021  1.335  22.716 -0.723 1.748  -1.171 H18 LQ6 45 
LQ6 H12 H13 H  0 1 N N N 10.881 -0.926 26.609 -2.925 -4.993 1.692  H12 LQ6 46 
LQ6 H14 H14 H  0 1 N N N 6.614  -0.671 27.168 -4.547 -6.370 -2.011 H14 LQ6 47 
LQ6 H17 H15 H  0 1 N N N 8.842  1.320  17.469 5.341  -1.398 1.731  H17 LQ6 48 
LQ6 H1  H16 H  0 1 N N N 10.331 3.263  26.627 -3.135 3.983  2.503  H1  LQ6 49 
LQ6 H2  H17 H  0 1 N N N 11.600 2.779  24.577 -1.357 2.361  3.013  H2  LQ6 50 
LQ6 H9  H18 H  0 1 N N N 11.353 -0.521 23.293 -1.459 -2.447 -0.096 H9  LQ6 51 
LQ6 H16 H19 H  0 1 N N N 9.881  -2.068 15.230 7.709  0.741  -1.025 H16 LQ6 52 
# 
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 
LQ6 O1  C17 DOUB N N 1  
LQ6 N4  C17 SING N N 2  
LQ6 N4  C19 SING N N 3  
LQ6 O2  C19 DOUB N N 4  
LQ6 C17 N3  SING N N 5  
LQ6 C19 C18 SING N N 6  
LQ6 N3  C16 SING N N 7  
LQ6 C18 C16 DOUB N N 8  
LQ6 C16 C15 SING N N 9  
LQ6 O3  C15 DOUB N N 10 
LQ6 C15 N1  SING N N 11 
LQ6 N1  C7  SING N N 12 
LQ6 N1  C6  SING N N 13 
LQ6 C7  C8  SING N N 14 
LQ6 C6  C5  SING N N 15 
LQ6 C8  C9  SING N N 16 
LQ6 C8  N   SING N N 17 
LQ6 C5  N   SING N N 18 
LQ6 O   C9  DOUB N N 19 
LQ6 C9  N2  SING N N 20 
LQ6 N   C4  SING N N 21 
LQ6 N2  C10 SING N N 22 
LQ6 C4  C20 DOUB Y N 23 
LQ6 C4  C3  SING Y N 24 
LQ6 C20 C   SING Y N 25 
LQ6 C10 C11 SING N N 26 
LQ6 C3  C2  DOUB Y N 27 
LQ6 C   CL  SING N N 28 
LQ6 C   C1  DOUB Y N 29 
LQ6 S   C11 SING Y N 30 
LQ6 S   C14 SING Y N 31 
LQ6 C11 C12 DOUB Y N 32 
LQ6 C2  C1  SING Y N 33 
LQ6 C1  CL1 SING N N 34 
LQ6 C12 C13 SING Y N 35 
LQ6 C14 C13 DOUB Y N 36 
LQ6 N3  H15 SING N N 37 
LQ6 C5  H3  SING N N 38 
LQ6 C5  H4  SING N N 39 
LQ6 C6  H6  SING N N 40 
LQ6 C6  H5  SING N N 41 
LQ6 C7  H7  SING N N 42 
LQ6 C7  H8  SING N N 43 
LQ6 C8  H   SING N N 44 
LQ6 C10 H11 SING N N 45 
LQ6 C10 H10 SING N N 46 
LQ6 C13 H13 SING N N 47 
LQ6 C20 H18 SING N N 48 
LQ6 C12 H12 SING N N 49 
LQ6 C14 H14 SING N N 50 
LQ6 C18 H17 SING N N 51 
LQ6 C2  H1  SING N N 52 
LQ6 C3  H2  SING N N 53 
LQ6 N2  H9  SING N N 54 
LQ6 N4  H16 SING N N 55 
# 
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 
LQ6 InChI            InChI                1.06  "InChI=1S/C21H19Cl2N5O4S/c22-14-4-3-12(8-15(14)23)28-6-5-27(20(31)16-9-18(29)26-21(32)25-16)11-17(28)19(30)24-10-13-2-1-7-33-13/h1-4,7-9,17H,5-6,10-11H2,(H,24,30)(H2,25,26,29,32)/t17-/m0/s1" 
LQ6 InChIKey         InChI                1.06  PBLOKSLGZKWIQI-KRWDZBQOSA-N                                                                                                                                                                    
LQ6 SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(cc1Cl)N2CCN(C[C@H]2C(=O)NCc3sccc3)C(=O)C4=CC(=O)NC(=O)N4"                                                                                                                             
LQ6 SMILES           CACTVS               3.385 "Clc1ccc(cc1Cl)N2CCN(C[CH]2C(=O)NCc3sccc3)C(=O)C4=CC(=O)NC(=O)N4"                                                                                                                              
LQ6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(sc1)CNC(=O)[C@@H]2CN(CCN2c3ccc(c(c3)Cl)Cl)C(=O)C4=CC(=O)NC(=O)N4"                                                                                                                        
LQ6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(sc1)CNC(=O)C2CN(CCN2c3ccc(c(c3)Cl)Cl)C(=O)C4=CC(=O)NC(=O)N4"                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           LQ6 
_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~{S})-4-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonyl]-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LQ6 "Create component"  2022-07-07 PDBE 
LQ6 "Modify descriptor" 2022-08-22 RCSB 
LQ6 "Initial release"   2022-09-28 RCSB 
# 
