data_1QE
# 
_chem_comp.id                                    1QE 
_chem_comp.name                                  "N,N'-(ethane-1,2-diyldibenzene-3,1-diyl)dithiophene-2-carboximidamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H22 N4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-04-26 
_chem_comp.pdbx_modified_date                    2014-02-07 
_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                        430.588 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1QE 
_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        4KCI 
_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 
1QE N08 N08 N 0 1 N N N 14.515 -0.526 23.847 5.982   -1.622 1.161  N08 1QE 1  
1QE C06 C06 C 0 1 N N N 13.438 0.219  23.528 6.190   -0.629 0.337  C06 1QE 2  
1QE C05 C05 C 0 1 Y N N 13.466 1.000  22.278 7.508   0.024  0.290  C05 1QE 3  
1QE S01 S01 S 0 1 Y N N 14.963 1.626  21.871 7.943   1.367  -0.758 S01 1QE 4  
1QE C02 C02 C 0 1 Y N N 14.415 2.368  20.414 9.529   1.405  -0.128 C02 1QE 5  
1QE C03 C03 C 0 1 Y N N 13.062 2.065  20.283 9.695   0.463  0.805  C03 1QE 6  
1QE C04 C04 C 0 1 Y N N 12.522 1.299  21.323 8.584   -0.311 1.057  C04 1QE 7  
1QE N07 N07 N 0 1 N N N 12.335 0.324  24.325 5.174   -0.193 -0.489 N07 1QE 8  
1QE C11 C11 C 0 1 Y N N 11.469 1.401  24.341 3.964   -0.893 -0.539 C11 1QE 9  
1QE C16 C16 C 0 1 Y N N 10.079 1.206  24.559 2.762   -0.201 -0.613 C16 1QE 10 
1QE C12 C12 C 0 1 Y N N 11.911 2.679  23.994 3.963   -2.282 -0.521 C12 1QE 11 
1QE C13 C13 C 0 1 Y N N 10.992 3.709  23.867 2.766   -2.970 -0.571 C13 1QE 12 
1QE C14 C14 C 0 1 Y N N 9.642  3.504  24.101 1.571   -2.278 -0.638 C14 1QE 13 
1QE C15 C15 C 0 1 Y N N 9.164  2.259  24.470 1.569   -0.895 -0.662 C15 1QE 14 
1QE C17 C17 C 0 1 N N N 7.675  2.059  24.686 0.264   -0.145 -0.735 C17 1QE 15 
1QE C37 C37 C 0 1 N N N 7.037  3.106  25.610 -0.244  0.133  0.680  C37 1QE 16 
1QE C35 C35 C 0 1 Y N N 5.574  2.828  25.979 -1.549  0.883  0.607  C35 1QE 17 
1QE C34 C34 C 0 1 Y N N 4.982  1.561  25.851 -1.551  2.266  0.578  C34 1QE 18 
1QE C33 C33 C 0 1 Y N N 3.643  1.379  26.195 -2.746  2.958  0.511  C33 1QE 19 
1QE C32 C32 C 0 1 Y N N 2.889  2.455  26.666 -3.943  2.270  0.472  C32 1QE 20 
1QE C36 C36 C 0 1 Y N N 4.797  3.897  26.461 -2.743  0.189  0.563  C36 1QE 21 
1QE C31 C31 C 0 1 Y N N 3.441  3.743  26.810 -3.945  0.881  0.501  C31 1QE 22 
1QE N27 N27 N 0 1 N N N 2.796  4.858  27.309 -5.155  0.182  0.463  N27 1QE 23 
1QE C26 C26 C 0 1 N N N 1.581  4.952  27.898 -6.206  0.662  -0.294 C26 1QE 24 
1QE N28 N28 N 0 1 N N N 1.217  6.157  28.356 -6.038  1.709  -1.057 N28 1QE 25 
1QE C25 C25 C 0 1 Y N N 0.634  3.786  28.084 -7.516  -0.006 -0.240 C25 1QE 26 
1QE S21 S21 S 0 1 Y N N -0.682 3.590  26.963 -7.903  -1.414 0.740  S21 1QE 27 
1QE C22 C22 C 0 1 Y N N -1.290 2.156  27.720 -9.510  -1.429 0.167  C22 1QE 28 
1QE C23 C23 C 0 1 Y N N -0.498 1.829  28.815 -9.717  -0.434 -0.701 C23 1QE 29 
1QE C24 C24 C 0 1 Y N N 0.572  2.735  29.024 -8.625  0.372  -0.936 C24 1QE 30 
1QE H1  H1  H 0 1 N N N 14.405 -0.985 24.729 5.091   -1.993 1.258  H1  1QE 31 
1QE H2  H2  H 0 1 N N N 15.009 2.957  19.731 10.296  2.097  -0.443 H2  1QE 32 
1QE H3  H3  H 0 1 N N N 12.473 2.397  19.441 10.630  0.322  1.326  H3  1QE 33 
1QE H4  H4  H 0 1 N N N 11.491 0.982  21.370 8.569   -1.110 1.784  H4  1QE 34 
1QE H5  H5  H 0 1 N N N 12.139 -0.436 24.944 5.298   0.599  -1.036 H5  1QE 35 
1QE H6  H6  H 0 1 N N N 9.719  0.217  24.800 2.760   0.879  -0.631 H6  1QE 36 
1QE H7  H7  H 0 1 N N N 12.962 2.864  23.826 4.896   -2.823 -0.468 H7  1QE 37 
1QE H8  H8  H 0 1 N N N 11.336 4.692  23.580 2.764   -4.050 -0.557 H8  1QE 38 
1QE H9  H9  H 0 1 N N N 8.952  4.328  23.994 0.637   -2.818 -0.678 H9  1QE 39 
1QE H10 H10 H 0 1 N N N 7.173  2.107  23.708 0.417   0.799  -1.259 H10 1QE 40 
1QE H11 H11 H 0 1 N N N 7.519  1.064  25.129 -0.470  -0.745 -1.274 H11 1QE 41 
1QE H12 H12 H 0 1 N N N 7.623  3.145  26.540 -0.397  -0.811 1.204  H12 1QE 42 
1QE H13 H13 H 0 1 N N N 7.084  4.082  25.105 0.490   0.733  1.219  H13 1QE 43 
1QE H14 H14 H 0 1 N N N 5.564  0.728  25.486 -0.616  2.806  0.607  H14 1QE 44 
1QE H15 H15 H 0 1 N N N 3.189  0.404  26.097 -2.744  4.038  0.489  H15 1QE 45 
1QE H16 H16 H 0 1 N N N 1.853  2.296  26.927 -4.876  2.811  0.421  H16 1QE 46 
1QE H17 H17 H 0 1 N N N 5.256  4.869  26.567 -2.741  -0.891 0.582  H17 1QE 47 
1QE H18 H18 H 0 1 N N N 3.298  5.718  27.223 -5.256  -0.641 0.967  H18 1QE 48 
1QE H19 H19 H 0 1 N N N 0.315  6.137  28.788 -6.776  2.046  -1.588 H19 1QE 49 
1QE H20 H20 H 0 1 N N N -2.155 1.599  27.391 -10.259 -2.147 0.464  H20 1QE 50 
1QE H21 H21 H 0 1 N N N -0.680 0.970  29.444 -10.672 -0.271 -1.179 H21 1QE 51 
1QE H22 H22 H 0 1 N N N 1.279  2.630  29.833 -8.645  1.217  -1.608 H22 1QE 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 
1QE C03 C02 DOUB Y N 1  
1QE C03 C04 SING Y N 2  
1QE C02 S01 SING Y N 3  
1QE C04 C05 DOUB Y N 4  
1QE S01 C05 SING Y N 5  
1QE C05 C06 SING N N 6  
1QE C06 N08 DOUB N N 7  
1QE C06 N07 SING N N 8  
1QE C13 C12 DOUB Y N 9  
1QE C13 C14 SING Y N 10 
1QE C12 C11 SING Y N 11 
1QE C14 C15 DOUB Y N 12 
1QE N07 C11 SING N N 13 
1QE C11 C16 DOUB Y N 14 
1QE C15 C16 SING Y N 15 
1QE C15 C17 SING N N 16 
1QE C17 C37 SING N N 17 
1QE C37 C35 SING N N 18 
1QE C34 C35 DOUB Y N 19 
1QE C34 C33 SING Y N 20 
1QE C35 C36 SING Y N 21 
1QE C33 C32 DOUB Y N 22 
1QE C36 C31 DOUB Y N 23 
1QE C32 C31 SING Y N 24 
1QE C31 N27 SING N N 25 
1QE S21 C22 SING Y N 26 
1QE S21 C25 SING Y N 27 
1QE N27 C26 SING N N 28 
1QE C22 C23 DOUB Y N 29 
1QE C26 C25 SING N N 30 
1QE C26 N28 DOUB N N 31 
1QE C25 C24 DOUB Y N 32 
1QE C23 C24 SING Y N 33 
1QE N08 H1  SING N N 34 
1QE C02 H2  SING N N 35 
1QE C03 H3  SING N N 36 
1QE C04 H4  SING N N 37 
1QE N07 H5  SING N N 38 
1QE C16 H6  SING N N 39 
1QE C12 H7  SING N N 40 
1QE C13 H8  SING N N 41 
1QE C14 H9  SING N N 42 
1QE C17 H10 SING N N 43 
1QE C17 H11 SING N N 44 
1QE C37 H12 SING N N 45 
1QE C37 H13 SING N N 46 
1QE C34 H14 SING N N 47 
1QE C33 H15 SING N N 48 
1QE C32 H16 SING N N 49 
1QE C36 H17 SING N N 50 
1QE N27 H18 SING N N 51 
1QE N28 H19 SING N N 52 
1QE C22 H20 SING N N 53 
1QE C23 H21 SING N N 54 
1QE C24 H22 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 
1QE SMILES           ACDLabs              12.01 "s1cccc1C(=[N@H])Nc2cccc(c2)CCc3cc(ccc3)NC(=[N@H])c4sccc4"                                                                                                    
1QE InChI            InChI                1.03  "InChI=1S/C24H22N4S2/c25-23(21-9-3-13-29-21)27-19-7-1-5-17(15-19)11-12-18-6-2-8-20(16-18)28-24(26)22-10-4-14-30-22/h1-10,13-16H,11-12H2,(H2,25,27)(H2,26,28)" 
1QE InChIKey         InChI                1.03  MNMWXAHXXVXJBB-UHFFFAOYSA-N                                                                                                                                   
1QE SMILES_CANONICAL CACTVS               3.370 "N=C(Nc1cccc(CCc2cccc(NC(=N)c3sccc3)c2)c1)c4sccc4"                                                                                                            
1QE SMILES           CACTVS               3.370 "N=C(Nc1cccc(CCc2cccc(NC(=N)c3sccc3)c2)c1)c4sccc4"                                                                                                            
1QE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\Nc1cc(ccc1)CCc2cc(ccc2)N/C(=N/[H])/c3sccc3)/c4sccc4"                                                                                                
1QE SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)NC(=N)c2cccs2)CCc3cccc(c3)NC(=N)c4cccs4"                                                                                                          
# 
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 
1QE "SYSTEMATIC NAME" ACDLabs              12.01 "N,N'-(ethane-1,2-diyldibenzene-3,1-diyl)dithiophene-2-carboximidamide"                           
1QE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3-[2-[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenyl]ethyl]phenyl]thiophene-2-carboximidamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1QE "Create component" 2013-04-26 RCSB 
1QE "Initial release"  2014-02-12 RCSB 
# 
