data_50I # _chem_comp.id 50I _chem_comp.name "3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-Ncarbamimidoyl-pyrazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-15 _chem_comp.pdbx_modified_date 2018-12-14 _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 393.442 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 50I _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 5ZA9 _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 50I C4 C1 C 0 1 N N N 24.276 14.487 -12.031 3.540 -1.200 -0.974 C4 50I 1 50I C5 C2 C 0 1 N N N 25.352 15.504 -12.402 2.102 -1.316 -1.194 C5 50I 2 50I C6 C3 C 0 1 N N N 26.739 13.444 -13.027 1.468 -3.326 -0.080 C6 50I 3 50I C11 C4 C 0 1 Y N N 28.920 14.953 -14.096 0.864 0.905 0.054 C11 50I 4 50I C7 C5 C 0 1 Y N N 27.768 15.398 -11.934 0.072 -1.466 -0.008 C7 50I 5 50I C10 C6 C 0 1 Y N N 28.863 16.487 -10.178 -2.175 -1.953 -0.001 C10 50I 6 50I C12 C7 C 0 1 N N N 31.234 17.246 -10.398 -3.878 -0.133 0.072 C12 50I 7 50I N3 N1 N 0 1 Y N N 27.759 15.893 -10.678 -0.910 -2.357 -0.026 N3 50I 8 50I C1 C8 C 0 1 N N N 25.865 13.414 -14.276 2.613 -3.868 0.797 C1 50I 9 50I C2 C9 C 0 1 N N N 24.479 12.869 -13.951 3.890 -3.012 0.684 C2 50I 10 50I C15 C10 C 0 1 Y N N 28.868 14.714 -16.325 2.115 2.753 -0.266 C15 50I 11 50I C16 C11 C 0 1 Y N N 28.798 15.702 -15.282 0.826 2.119 -0.548 C16 50I 12 50I C17 C12 C 0 1 Y N N 29.122 12.318 -16.496 4.116 2.145 0.935 C17 50I 13 50I C18 C13 C 0 1 Y N N 29.061 12.435 -17.882 4.665 3.366 0.601 C18 50I 14 50I C19 C14 C 0 1 Y N N 28.904 13.686 -18.479 3.950 4.280 -0.160 C19 50I 15 50I C20 C15 C 0 1 Y N N 28.805 14.841 -17.706 2.688 3.984 -0.593 C20 50I 16 50I O1 O1 O 0 1 N N N 31.438 17.209 -9.195 -4.774 -0.950 0.158 O1 50I 17 50I N5 N2 N 0 1 N N N 32.213 17.637 -11.398 -4.168 1.181 0.001 N5 50I 18 50I C13 C16 C 0 1 N N N 33.392 17.832 -11.050 -5.483 1.600 0.026 C13 50I 19 50I N7 N3 N 0 1 N N N 34.088 18.325 -11.923 -6.443 0.725 0.119 N7 50I 20 50I N6 N4 N 0 1 N N N 33.963 17.503 -9.840 -5.778 2.940 -0.046 N6 50I 21 50I C9 C17 C 0 1 Y N N 30.005 16.587 -10.953 -2.474 -0.580 0.044 C9 50I 22 50I N2 N5 N 0 1 Y N N 30.014 16.092 -12.209 -1.490 0.316 0.052 N2 50I 23 50I N4 N6 N 0 1 N N N 28.854 16.983 -8.918 -3.197 -2.882 -0.020 N4 50I 24 50I N1 N7 N 0 1 N N N 26.621 14.784 -12.453 1.386 -1.887 -0.034 N1 50I 25 50I C3 C18 C 0 1 N N N 23.608 13.928 -13.283 4.188 -2.581 -0.727 C3 50I 26 50I C8 C19 C 0 1 Y N N 28.910 15.499 -12.709 -0.228 -0.087 0.033 C8 50I 27 50I C14 C20 C 0 1 Y N N 29.021 13.485 -15.755 2.835 1.823 0.506 C14 50I 28 50I O2 O2 O 0 1 Y N N 29.053 13.621 -14.444 2.052 0.738 0.669 O2 50I 29 50I H1 H1 H 0 1 N N N 23.516 14.977 -11.405 3.999 -0.744 -1.851 H1 50I 30 50I H2 H2 H 0 1 N N N 24.738 13.662 -11.469 3.717 -0.564 -0.107 H2 50I 31 50I H3 H3 H 0 1 N N N 25.399 16.298 -11.643 1.699 -0.325 -1.403 H3 50I 32 50I H4 H4 H 0 1 N N N 25.130 15.948 -13.384 1.930 -1.954 -2.060 H4 50I 33 50I H5 H5 H 0 1 N N N 26.390 12.692 -12.304 1.633 -3.639 -1.111 H5 50I 34 50I H6 H6 H 0 1 N N N 27.786 13.239 -13.294 0.525 -3.746 0.271 H6 50I 35 50I H7 H7 H 0 1 N N N 26.338 12.770 -15.032 2.287 -3.880 1.837 H7 50I 36 50I H8 H8 H 0 1 N N N 25.767 14.435 -14.673 2.842 -4.888 0.489 H8 50I 37 50I H9 H9 H 0 1 N N N 23.995 12.543 -14.883 3.774 -2.124 1.304 H9 50I 38 50I H10 H10 H 0 1 N N N 24.582 12.010 -13.272 4.734 -3.591 1.059 H10 50I 39 50I H11 H11 H 0 1 N N N 28.679 16.771 -15.385 0.010 2.535 -1.121 H11 50I 40 50I H12 H12 H 0 1 N N N 29.243 11.357 -16.018 4.682 1.442 1.527 H12 50I 41 50I H13 H13 H 0 1 N N N 29.136 11.552 -18.499 5.661 3.614 0.937 H13 50I 42 50I H14 H14 H 0 1 N N N 28.859 13.760 -19.555 4.394 5.232 -0.412 H14 50I 43 50I H15 H15 H 0 1 N N N 28.683 15.809 -18.169 2.136 4.698 -1.185 H15 50I 44 50I H16 H16 H 0 1 N N N 31.943 17.748 -12.354 -3.453 1.832 -0.068 H16 50I 45 50I H17 H17 H 0 1 N N N 35.038 18.432 -11.629 -7.367 1.020 0.137 H17 50I 46 50I H18 H18 H 0 1 N N N 33.414 17.059 -9.132 -5.063 3.592 -0.115 H18 50I 47 50I H19 H19 H 0 1 N N N 34.927 17.709 -9.669 -6.702 3.235 -0.028 H19 50I 48 50I H20 H20 H 0 1 N N N 27.958 16.826 -8.504 -2.993 -3.824 -0.131 H20 50I 49 50I H21 H21 H 0 1 N N N 29.557 16.525 -8.374 -4.117 -2.593 0.077 H21 50I 50 50I H22 H22 H 0 1 N N N 23.435 14.750 -13.994 3.775 -3.309 -1.426 H22 50I 51 50I H23 H23 H 0 1 N N N 22.645 13.476 -13.004 5.266 -2.508 -0.867 H23 50I 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 50I C19 C18 DOUB Y N 1 50I C19 C20 SING Y N 2 50I C18 C17 SING Y N 3 50I C20 C15 DOUB Y N 4 50I C17 C14 DOUB Y N 5 50I C15 C14 SING Y N 6 50I C15 C16 SING Y N 7 50I C14 O2 SING Y N 8 50I C16 C11 DOUB Y N 9 50I O2 C11 SING Y N 10 50I C1 C2 SING N N 11 50I C1 C6 SING N N 12 50I C11 C8 SING N N 13 50I C2 C3 SING N N 14 50I C3 C4 SING N N 15 50I C6 N1 SING N N 16 50I C8 N2 DOUB Y N 17 50I C8 C7 SING Y N 18 50I N1 C5 SING N N 19 50I N1 C7 SING N N 20 50I C5 C4 SING N N 21 50I N2 C9 SING Y N 22 50I C7 N3 DOUB Y N 23 50I N7 C13 DOUB N N 24 50I N5 C13 SING N N 25 50I N5 C12 SING N N 26 50I C13 N6 SING N N 27 50I C9 C12 SING N N 28 50I C9 C10 DOUB Y N 29 50I N3 C10 SING Y N 30 50I C12 O1 DOUB N N 31 50I C10 N4 SING N N 32 50I C4 H1 SING N N 33 50I C4 H2 SING N N 34 50I C5 H3 SING N N 35 50I C5 H4 SING N N 36 50I C6 H5 SING N N 37 50I C6 H6 SING N N 38 50I C1 H7 SING N N 39 50I C1 H8 SING N N 40 50I C2 H9 SING N N 41 50I C2 H10 SING N N 42 50I C16 H11 SING N N 43 50I C17 H12 SING N N 44 50I C18 H13 SING N N 45 50I C19 H14 SING N N 46 50I C20 H15 SING N N 47 50I N5 H16 SING N N 48 50I N7 H17 SING N N 49 50I N6 H18 SING N N 50 50I N6 H19 SING N N 51 50I N4 H20 SING N N 52 50I N4 H21 SING N N 53 50I C3 H22 SING N N 54 50I C3 H23 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 50I InChI InChI 1.03 "InChI=1S/C20H23N7O2/c21-17-16(19(28)26-20(22)23)24-15(14-11-12-7-3-4-8-13(12)29-14)18(25-17)27-9-5-1-2-6-10-27/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,21,25)(H4,22,23,26,28)" 50I InChIKey InChI 1.03 FSPGYSVEHLETQR-UHFFFAOYSA-N 50I SMILES_CANONICAL CACTVS 3.385 "NC(=N)NC(=O)c1nc(c2oc3ccccc3c2)c(nc1N)N4CCCCCC4" 50I SMILES CACTVS 3.385 "NC(=N)NC(=O)c1nc(c2oc3ccccc3c2)c(nc1N)N4CCCCCC4" 50I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cc3ccccc3o2)N4CCCCCC4)N" 50I SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cc(o2)c3c(nc(c(n3)C(=O)NC(=N)N)N)N4CCCCCC4" # 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 50I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-~{N}-carbamimidoyl-pyrazine-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 50I "Create component" 2018-02-15 PDBJ 50I "Initial release" 2018-12-19 RCSB #