data_1QF # _chem_comp.id 1QF _chem_comp.name "N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H29 N5 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 487.683 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1QF _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 4KCM _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 1QF N06 N06 N 0 1 N N N 0.625 2.172 28.978 -6.336 0.623 -0.834 N06 1QF 1 1QF C06 C06 C 0 1 N N N 0.001 3.129 28.441 -6.192 -0.614 -0.441 C06 1QF 2 1QF C05 C05 C 0 1 Y N N -1.372 2.947 27.863 -7.286 -1.291 0.273 C05 1QF 3 1QF S01 S01 S 0 1 Y N N -2.437 1.806 28.626 -7.247 -2.946 0.866 S01 1QF 4 1QF C02 C02 C 0 1 Y N N -3.769 2.089 27.543 -8.829 -2.810 1.489 C02 1QF 5 1QF C03 C03 C 0 1 Y N N -3.356 3.063 26.628 -9.332 -1.594 1.256 C03 1QF 6 1QF C04 C04 C 0 1 Y N N -2.046 3.547 26.796 -8.490 -0.733 0.587 C04 1QF 7 1QF N07 N07 N 0 1 N N N 0.510 4.362 28.407 -5.014 -1.288 -0.696 N07 1QF 8 1QF C11 C11 C 0 1 Y N N 1.805 4.719 28.257 -3.932 -0.611 -1.267 C11 1QF 9 1QF C16 C16 C 0 1 Y N N 2.759 3.890 27.645 -3.656 0.699 -0.897 C16 1QF 10 1QF C12 C12 C 0 1 Y N N 2.172 5.981 28.729 -3.127 -1.249 -2.202 C12 1QF 11 1QF C13 C13 C 0 1 Y N N 3.489 6.412 28.601 -2.059 -0.578 -2.764 C13 1QF 12 1QF C14 C14 C 0 1 Y N N 4.443 5.582 27.995 -1.790 0.728 -2.397 C14 1QF 13 1QF C15 C15 C 0 1 Y N N 4.086 4.315 27.517 -2.586 1.365 -1.463 C15 1QF 14 1QF C17 C17 C 0 1 N N N 5.117 3.401 26.868 -2.287 2.786 -1.062 C17 1QF 15 1QF N18 N18 N 0 1 N N N 5.858 3.967 25.724 -1.467 2.789 0.157 N18 1QF 16 1QF C19 C19 C 0 1 N N N 4.953 4.225 24.590 -1.449 4.120 0.777 C19 1QF 17 1QF C20 C20 C 0 1 N N N 5.190 5.616 24.018 -2.788 4.377 1.472 C20 1QF 18 1QF C38 C38 C 0 1 N N N 6.924 3.009 25.377 -0.103 2.321 -0.125 C38 1QF 19 1QF C37 C37 C 0 1 N N N 7.918 3.591 24.375 0.643 2.100 1.192 C37 1QF 20 1QF C34 C34 C 0 1 Y N N 9.138 2.688 24.307 2.042 1.620 0.903 C34 1QF 21 1QF C35 C35 C 0 1 Y N N 8.948 1.310 24.185 2.298 0.266 0.791 C35 1QF 22 1QF C33 C33 C 0 1 Y N N 10.437 3.207 24.343 3.066 2.536 0.744 C33 1QF 23 1QF C32 C32 C 0 1 Y N N 11.548 2.360 24.301 4.349 2.100 0.478 C32 1QF 24 1QF C31 C31 C 0 1 Y N N 11.344 0.974 24.173 4.610 0.740 0.371 C31 1QF 25 1QF C36 C36 C 0 1 Y N N 10.036 0.464 24.121 3.578 -0.177 0.521 C36 1QF 26 1QF N27 N27 N 0 1 N N N 12.372 0.054 24.144 5.908 0.295 0.101 N27 1QF 27 1QF C26 C26 C 0 1 N N N 13.494 0.153 23.432 6.369 -0.877 0.669 C26 1QF 28 1QF N26 N26 N 0 1 N N N 14.537 -0.537 23.711 5.643 -1.501 1.559 N26 1QF 29 1QF C25 C25 C 0 1 Y N N 13.475 1.055 22.246 7.676 -1.422 0.272 C25 1QF 30 1QF S21 S21 S 0 1 Y N N 14.992 1.766 21.885 8.766 -0.704 -0.906 S21 1QF 31 1QF C22 C22 C 0 1 Y N N 14.362 2.631 20.505 9.903 -1.957 -0.687 C22 1QF 32 1QF C23 C23 C 0 1 Y N N 13.003 2.323 20.415 9.470 -2.843 0.214 C23 1QF 33 1QF C24 C24 C 0 1 Y N N 12.500 1.453 21.365 8.238 -2.563 0.763 C24 1QF 34 1QF H1 H1 H 0 1 N N N 1.506 2.462 29.352 -5.649 1.043 -1.375 H1 1QF 35 1QF H2 H2 H 0 1 N N N -4.733 1.604 27.572 -9.355 -3.601 2.003 H2 1QF 36 1QF H3 H3 H 0 1 N N N -4.003 3.421 25.841 -10.322 -1.305 1.575 H3 1QF 37 1QF H4 H4 H 0 1 N N N -1.606 4.305 26.165 -8.759 0.281 0.330 H4 1QF 38 1QF H5 H5 H 0 1 N N N -0.145 5.111 28.504 -4.936 -2.230 -0.478 H5 1QF 39 1QF H6 H6 H 0 1 N N N 2.467 2.920 27.271 -4.278 1.197 -0.167 H6 1QF 40 1QF H7 H7 H 0 1 N N N 1.436 6.621 29.192 -3.336 -2.269 -2.489 H7 1QF 41 1QF H8 H8 H 0 1 N N N 3.776 7.386 28.969 -1.432 -1.074 -3.491 H8 1QF 42 1QF H9 H9 H 0 1 N N N 5.463 5.923 27.896 -0.954 1.250 -2.838 H9 1QF 43 1QF H10 H10 H 0 1 N N N 4.593 2.500 26.516 -1.744 3.283 -1.866 H10 1QF 44 1QF H11 H11 H 0 1 N N N 5.851 3.122 27.638 -3.221 3.315 -0.873 H11 1QF 45 1QF H13 H13 H 0 1 N N N 3.911 4.149 24.935 -0.644 4.169 1.510 H13 1QF 46 1QF H14 H14 H 0 1 N N N 5.135 3.476 23.805 -1.288 4.877 0.009 H14 1QF 47 1QF H15 H15 H 0 1 N N N 4.505 5.788 23.174 -2.800 5.390 1.874 H15 1QF 48 1QF H16 H16 H 0 1 N N N 5.006 6.369 24.798 -3.599 4.263 0.752 H16 1QF 49 1QF H17 H17 H 0 1 N N N 6.230 5.696 23.668 -2.919 3.662 2.283 H17 1QF 50 1QF H18 H18 H 0 1 N N N 6.464 2.111 24.939 -0.147 1.384 -0.679 H18 1QF 51 1QF H19 H19 H 0 1 N N N 7.465 2.734 26.294 0.422 3.070 -0.719 H19 1QF 52 1QF H20 H20 H 0 1 N N N 8.222 4.597 24.699 0.687 3.037 1.747 H20 1QF 53 1QF H21 H21 H 0 1 N N N 7.448 3.652 23.382 0.118 1.351 1.786 H21 1QF 54 1QF H22 H22 H 0 1 N N N 7.948 0.906 24.141 1.496 -0.447 0.916 H22 1QF 55 1QF H23 H23 H 0 1 N N N 10.583 4.275 24.404 2.862 3.593 0.828 H23 1QF 56 1QF H24 H24 H 0 1 N N N 12.548 2.763 24.366 5.148 2.815 0.354 H24 1QF 57 1QF H25 H25 H 0 1 N N N 9.881 -0.601 24.030 3.778 -1.235 0.438 H25 1QF 58 1QF H26 H26 H 0 1 N N N 12.265 -0.763 24.710 6.485 0.809 -0.485 H26 1QF 59 1QF H27 H27 H 0 1 N N N 14.392 -1.131 24.502 4.827 -1.095 1.890 H27 1QF 60 1QF H28 H28 H 0 1 N N N 14.918 3.281 19.846 10.846 -2.025 -1.209 H28 1QF 61 1QF H29 H29 H 0 1 N N N 12.376 2.743 19.642 10.046 -3.713 0.495 H29 1QF 62 1QF H30 H30 H 0 1 N N N 11.471 1.128 21.408 7.763 -3.188 1.504 H30 1QF 63 # 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 1QF C23 C22 DOUB Y N 1 1QF C23 C24 SING Y N 2 1QF C22 S21 SING Y N 3 1QF C24 C25 DOUB Y N 4 1QF S21 C25 SING Y N 5 1QF C25 C26 SING N N 6 1QF C26 N26 DOUB N N 7 1QF C26 N27 SING N N 8 1QF C20 C19 SING N N 9 1QF C36 C31 DOUB Y N 10 1QF C36 C35 SING Y N 11 1QF N27 C31 SING N N 12 1QF C31 C32 SING Y N 13 1QF C35 C34 DOUB Y N 14 1QF C32 C33 DOUB Y N 15 1QF C34 C33 SING Y N 16 1QF C34 C37 SING N N 17 1QF C37 C38 SING N N 18 1QF C19 N18 SING N N 19 1QF C38 N18 SING N N 20 1QF N18 C17 SING N N 21 1QF C03 C04 SING Y N 22 1QF C03 C02 DOUB Y N 23 1QF C04 C05 DOUB Y N 24 1QF C17 C15 SING N N 25 1QF C15 C16 DOUB Y N 26 1QF C15 C14 SING Y N 27 1QF C02 S01 SING Y N 28 1QF C16 C11 SING Y N 29 1QF C05 C06 SING N N 30 1QF C05 S01 SING Y N 31 1QF C14 C13 DOUB Y N 32 1QF C11 N07 SING N N 33 1QF C11 C12 DOUB Y N 34 1QF N07 C06 SING N N 35 1QF C06 N06 DOUB N N 36 1QF C13 C12 SING Y N 37 1QF N06 H1 SING N N 38 1QF C02 H2 SING N N 39 1QF C03 H3 SING N N 40 1QF C04 H4 SING N N 41 1QF N07 H5 SING N N 42 1QF C16 H6 SING N N 43 1QF C12 H7 SING N N 44 1QF C13 H8 SING N N 45 1QF C14 H9 SING N N 46 1QF C17 H10 SING N N 47 1QF C17 H11 SING N N 48 1QF C19 H13 SING N N 49 1QF C19 H14 SING N N 50 1QF C20 H15 SING N N 51 1QF C20 H16 SING N N 52 1QF C20 H17 SING N N 53 1QF C38 H18 SING N N 54 1QF C38 H19 SING N N 55 1QF C37 H20 SING N N 56 1QF C37 H21 SING N N 57 1QF C35 H22 SING N N 58 1QF C33 H23 SING N N 59 1QF C32 H24 SING N N 60 1QF C36 H25 SING N N 61 1QF N27 H26 SING N N 62 1QF N26 H27 SING N N 63 1QF C22 H28 SING N N 64 1QF C23 H29 SING N N 65 1QF C24 H30 SING N N 66 # 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 1QF SMILES ACDLabs 12.01 "s1cccc1C(=[N@H])Nc2ccc(cc2)CCN(CC)Cc3cc(ccc3)NC(=[N@H])c4sccc4" 1QF InChI InChI 1.03 "InChI=1S/C27H29N5S2/c1-2-32(19-21-6-3-7-23(18-21)31-27(29)25-9-5-17-34-25)15-14-20-10-12-22(13-11-20)30-26(28)24-8-4-16-33-24/h3-13,16-18H,2,14-15,19H2,1H3,(H2,28,30)(H2,29,31)" 1QF InChIKey InChI 1.03 ZAOJVZLLICOZMJ-UHFFFAOYSA-N 1QF SMILES_CANONICAL CACTVS 3.370 "CCN(CCc1ccc(NC(=N)c2sccc2)cc1)Cc3cccc(NC(=N)c4sccc4)c3" 1QF SMILES CACTVS 3.370 "CCN(CCc1ccc(NC(=N)c2sccc2)cc1)Cc3cccc(NC(=N)c4sccc4)c3" 1QF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\c1cccs1)/Nc2ccc(cc2)CCN(CC)Cc3cccc(c3)N/C(=N/[H])/c4cccs4" 1QF SMILES "OpenEye OEToolkits" 1.7.6 "CCN(CCc1ccc(cc1)NC(=N)c2cccs2)Cc3cccc(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 1QF "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide" 1QF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[4-[2-[ethyl-[[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenyl]methyl]amino]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 1QF "Create component" 2013-04-26 RCSB 1QF "Initial release" 2014-02-12 RCSB #