data_N4C # _chem_comp.id N4C _chem_comp.name "N-(trans-4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H29 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-06 _chem_comp.pdbx_modified_date 2014-02-21 _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 487.554 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N4C _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 4JZI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 N4C O3 O3 O 0 1 N N N 12.962 62.556 26.521 3.750 1.893 1.132 O3 N4C 1 N4C C8 C8 C 0 1 N N N 14.155 62.785 26.647 3.345 1.013 0.398 C8 N4C 2 N4C N2 N2 N 0 1 N N N 14.830 62.704 27.791 4.218 0.287 -0.328 N2 N4C 3 N4C C9 C9 C 0 1 N N N 14.301 62.353 29.103 5.655 0.559 -0.233 C9 N4C 4 N4C C14 C14 C 0 1 N N N 12.890 61.788 29.116 6.347 0.103 -1.519 C14 N4C 5 N4C C13 C13 C 0 1 N N N 12.443 61.596 30.560 7.847 0.387 -1.419 C13 N4C 6 N4C C12 C12 C 0 1 N N N 12.239 62.971 31.162 8.432 -0.373 -0.228 C12 N4C 7 N4C N3 N3 N 0 1 N N N 11.624 62.901 32.467 9.872 -0.101 -0.132 N3 N4C 8 N4C C11 C11 C 0 1 N N N 13.639 63.564 31.275 7.740 0.083 1.058 C11 N4C 9 N4C C10 C10 C 0 1 N N N 14.309 63.657 29.902 6.240 -0.201 0.959 C10 N4C 10 N4C C5 C5 C 0 1 Y N N 14.955 63.206 25.460 1.893 0.734 0.306 C5 N4C 11 N4C C1 C1 C 0 1 Y N N 15.939 62.393 24.910 0.973 1.471 1.056 C1 N4C 12 N4C C4 C4 C 0 1 Y N N 14.722 64.455 24.916 1.408 -0.270 -0.536 C4 N4C 13 N4C C3 C3 C 0 1 Y N N 15.464 64.863 23.823 0.041 -0.500 -0.594 C3 N4C 14 N4C O2 O2 O 0 1 N N N 15.230 66.102 23.304 -0.441 -1.472 -1.408 O2 N4C 15 N4C C6 C6 C 0 1 Y N N 14.834 66.318 22.018 -1.365 -2.328 -0.902 C6 N4C 16 N4C C24 C24 C 0 1 Y N N 13.480 66.328 21.744 -1.977 -3.258 -1.733 C24 N4C 17 N4C C23 C23 C 0 1 Y N N 13.056 66.590 20.449 -2.915 -4.129 -1.222 C23 N4C 18 N4C C22 C22 C 0 1 Y N N 13.972 66.828 19.422 -3.249 -4.076 0.132 C22 N4C 19 N4C C26 C26 C 0 1 N N N 13.457 67.110 18.027 -4.259 -5.005 0.684 C26 N4C 20 N4C N7 N7 N 0 1 N N N 12.268 67.536 17.871 -4.785 -6.002 -0.111 N7 N4C 21 N4C N6 N6 N 0 1 N N N 14.238 66.932 16.960 -4.652 -4.883 1.920 N6 N4C 22 N4C C21 C21 C 0 1 Y N N 15.335 66.827 19.713 -2.632 -3.140 0.964 C21 N4C 23 N4C C20 C20 C 0 1 Y N N 15.763 66.574 21.012 -1.692 -2.276 0.448 C20 N4C 24 N4C N1 N1 N 0 1 Y N N 16.415 64.066 23.283 -0.798 0.217 0.136 N1 N4C 25 N4C C2 C2 C 0 1 Y N N 16.666 62.845 23.802 -0.379 1.179 0.941 C2 N4C 26 N4C O1 O1 O 0 1 N N N 17.642 62.092 23.216 -1.281 1.884 1.668 O1 N4C 27 N4C C7 C7 C 0 1 Y N N 18.251 61.091 23.914 -2.397 2.332 1.038 C7 N4C 28 N4C C19 C19 C 0 1 Y N N 18.882 61.351 25.137 -3.407 2.946 1.770 C19 N4C 29 N4C C18 C18 C 0 1 Y N N 19.484 60.316 25.841 -4.540 3.403 1.133 C18 N4C 30 N4C C17 C17 C 0 1 Y N N 19.468 59.022 25.322 -4.674 3.249 -0.247 C17 N4C 31 N4C C25 C25 C 0 1 N N N 20.135 57.921 26.096 -5.889 3.738 -0.934 C25 N4C 32 N4C N5 N5 N 0 1 N N N 20.097 56.671 25.677 -6.789 4.407 -0.269 N5 N4C 33 N4C N4 N4 N 0 1 N N N 20.756 58.190 27.148 -6.071 3.487 -2.276 N4 N4C 34 N4C C16 C16 C 0 1 Y N N 18.839 58.776 24.105 -3.658 2.632 -0.979 C16 N4C 35 N4C C15 C15 C 0 1 Y N N 18.225 59.806 23.401 -2.525 2.182 -0.337 C15 N4C 36 N4C H1 H1 H 0 1 N N N 15.808 62.906 27.745 3.896 -0.415 -0.914 H1 N4C 37 N4C H2 H2 H 0 1 N N N 14.975 61.635 29.593 5.813 1.629 -0.095 H2 N4C 38 N4C H3 H3 H 0 1 N N N 12.209 62.487 28.609 6.188 -0.967 -1.657 H3 N4C 39 N4C H4 H4 H 0 1 N N N 12.876 60.820 28.594 5.930 0.645 -2.368 H4 N4C 40 N4C H5 H5 H 0 1 N N N 11.500 61.030 30.589 8.340 0.062 -2.335 H5 N4C 41 N4C H6 H6 H 0 1 N N N 13.215 61.051 31.123 8.006 1.457 -1.281 H6 N4C 42 N4C H7 H7 H 0 1 N N N 11.633 63.587 30.481 8.273 -1.443 -0.366 H7 N4C 43 N4C H8 H8 H 0 1 N N N 11.506 63.825 32.830 10.282 -0.592 0.648 H8 N4C 44 N4C H9 H9 H 0 1 N N N 10.731 62.456 32.391 10.342 -0.334 -0.994 H9 N4C 45 N4C H11 H11 H 0 1 N N N 14.249 62.924 31.930 8.157 -0.458 1.907 H11 N4C 46 N4C H12 H12 H 0 1 N N N 13.568 64.572 31.710 7.899 1.153 1.196 H12 N4C 47 N4C H13 H13 H 0 1 N N N 15.355 63.963 30.050 5.747 0.124 1.875 H13 N4C 48 N4C H14 H14 H 0 1 N N N 13.783 64.423 29.314 6.081 -1.270 0.821 H14 N4C 49 N4C H15 H15 H 0 1 N N N 16.141 61.420 25.334 1.309 2.258 1.715 H15 N4C 50 N4C H16 H16 H 0 1 N N N 13.970 65.104 25.339 2.088 -0.858 -1.135 H16 N4C 51 N4C H17 H17 H 0 1 N N N 12.762 66.135 22.527 -1.718 -3.299 -2.780 H17 N4C 52 N4C H18 H18 H 0 1 N N N 11.998 66.610 20.231 -3.391 -4.851 -1.868 H18 N4C 53 N4C H19 H19 H 0 1 N N N 11.681 67.682 18.667 -4.492 -6.093 -1.031 H19 N4C 54 N4C H20 H20 H 0 1 N N N 11.921 67.724 16.952 -5.447 -6.611 0.251 H20 N4C 55 N4C H21 H21 H 0 1 N N N 15.149 66.607 17.213 -4.230 -4.230 2.500 H21 N4C 56 N4C H22 H22 H 0 1 N N N 16.056 67.022 18.933 -2.889 -3.096 2.012 H22 N4C 57 N4C H23 H23 H 0 1 N N N 16.818 66.576 21.241 -1.214 -1.552 1.091 H23 N4C 58 N4C H24 H24 H 0 1 N N N 18.900 62.356 25.533 -3.303 3.065 2.838 H24 N4C 59 N4C H25 H25 H 0 1 N N N 19.963 60.513 26.788 -5.325 3.880 1.703 H25 N4C 60 N4C H26 H26 H 0 1 N N N 20.598 56.056 26.286 -7.586 4.728 -0.719 H26 N4C 61 N4C H27 H27 H 0 1 N N N 21.214 57.462 27.658 -5.440 2.925 -2.754 H27 N4C 62 N4C H28 H28 H 0 1 N N N 20.794 59.133 27.479 -6.829 3.871 -2.744 H28 N4C 63 N4C H29 H29 H 0 1 N N N 18.828 57.774 23.703 -3.758 2.510 -2.047 H29 N4C 64 N4C H30 H30 H 0 1 N N N 17.732 59.605 22.461 -1.736 1.708 -0.903 H30 N4C 65 # 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 N4C N6 C26 DOUB N N 1 N4C N7 C26 SING N N 2 N4C C26 C22 SING N N 3 N4C C22 C21 DOUB Y N 4 N4C C22 C23 SING Y N 5 N4C C21 C20 SING Y N 6 N4C C23 C24 DOUB Y N 7 N4C C20 C6 DOUB Y N 8 N4C C24 C6 SING Y N 9 N4C C6 O2 SING N N 10 N4C O1 C2 SING N N 11 N4C O1 C7 SING N N 12 N4C N1 C2 DOUB Y N 13 N4C N1 C3 SING Y N 14 N4C O2 C3 SING N N 15 N4C C15 C7 DOUB Y N 16 N4C C15 C16 SING Y N 17 N4C C2 C1 SING Y N 18 N4C C3 C4 DOUB Y N 19 N4C C7 C19 SING Y N 20 N4C C16 C17 DOUB Y N 21 N4C C1 C5 DOUB Y N 22 N4C C4 C5 SING Y N 23 N4C C19 C18 DOUB Y N 24 N4C C17 C18 SING Y N 25 N4C C17 C25 SING N N 26 N4C C5 C8 SING N N 27 N4C N5 C25 DOUB N N 28 N4C C25 N4 SING N N 29 N4C O3 C8 DOUB N N 30 N4C C8 N2 SING N N 31 N4C N2 C9 SING N N 32 N4C C9 C14 SING N N 33 N4C C9 C10 SING N N 34 N4C C14 C13 SING N N 35 N4C C10 C11 SING N N 36 N4C C13 C12 SING N N 37 N4C C12 C11 SING N N 38 N4C C12 N3 SING N N 39 N4C N2 H1 SING N N 40 N4C C9 H2 SING N N 41 N4C C14 H3 SING N N 42 N4C C14 H4 SING N N 43 N4C C13 H5 SING N N 44 N4C C13 H6 SING N N 45 N4C C12 H7 SING N N 46 N4C N3 H8 SING N N 47 N4C N3 H9 SING N N 48 N4C C11 H11 SING N N 49 N4C C11 H12 SING N N 50 N4C C10 H13 SING N N 51 N4C C10 H14 SING N N 52 N4C C1 H15 SING N N 53 N4C C4 H16 SING N N 54 N4C C24 H17 SING N N 55 N4C C23 H18 SING N N 56 N4C N7 H19 SING N N 57 N4C N7 H20 SING N N 58 N4C N6 H21 SING N N 59 N4C C21 H22 SING N N 60 N4C C20 H23 SING N N 61 N4C C19 H24 SING N N 62 N4C C18 H25 SING N N 63 N4C N5 H26 SING N N 64 N4C N4 H27 SING N N 65 N4C N4 H28 SING N N 66 N4C C16 H29 SING N N 67 N4C C15 H30 SING N N 68 # 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 N4C SMILES ACDLabs 12.01 "O=C(c3cc(Oc1ccc(C(=[N@H])N)cc1)nc(Oc2ccc(C(=[N@H])N)cc2)c3)NC4CCC(N)CC4" N4C InChI InChI 1.03 "InChI=1S/C26H29N7O3/c27-18-5-7-19(8-6-18)32-26(34)17-13-22(35-20-9-1-15(2-10-20)24(28)29)33-23(14-17)36-21-11-3-16(4-12-21)25(30)31/h1-4,9-14,18-19H,5-8,27H2,(H3,28,29)(H3,30,31)(H,32,34)/t18-,19-" N4C InChIKey InChI 1.03 OAZHYXQXEBQDCU-WGSAOQKQSA-N N4C SMILES_CANONICAL CACTVS 3.385 "N[C@@H]1CC[C@H](CC1)NC(=O)c2cc(Oc3ccc(cc3)C(N)=N)nc(Oc4ccc(cc4)C(N)=N)c2" N4C SMILES CACTVS 3.385 "N[CH]1CC[CH](CC1)NC(=O)c2cc(Oc3ccc(cc3)C(N)=N)nc(Oc4ccc(cc4)C(N)=N)c2" N4C SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\N)/c1ccc(cc1)Oc2nc(cc(c2)C(=O)NC3CCC(CC3)N)Oc4ccc(cc4)/C(=N\[H])/N" N4C SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=N)N)Oc2cc(cc(n2)Oc3ccc(cc3)C(=N)N)C(=O)NC4CCC(CC4)N" # 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 N4C "SYSTEMATIC NAME" ACDLabs 12.01 "N-(trans-4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide" N4C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(4-azanylcyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-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 N4C "Create component" 2013-09-06 PDBJ N4C "Initial release" 2014-02-26 RCSB #