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 #