data_4N1 # _chem_comp.id 4N1 _chem_comp.name "4-methoxy-1-(5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl)-3,5-dimethyl-2-(sulfanylmethyl)pyridin-1-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2016-04-01 _chem_comp.pdbx_modified_date 2017-11-10 _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 331.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4N1 _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 2NB3 _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 4N1 C1 C1 C 0 1 Y N N -23.879 44.049 -33.474 -4.801 0.211 -0.008 C1 4N1 1 4N1 O1 O1 O 0 1 N N N -24.044 45.280 -33.966 -6.055 0.724 -0.085 O1 4N1 2 4N1 N2 N2 N 0 1 Y N N -25.038 43.438 -33.217 -3.764 1.029 -0.027 N2 4N1 3 4N1 C3 C3 C 0 1 Y N N -24.910 42.229 -32.709 -2.523 0.571 0.046 C3 4N1 4 4N1 C4 C4 C 0 1 Y N N -23.725 41.523 -32.421 -2.281 -0.811 0.148 C4 4N1 5 4N1 C5 C5 C 0 1 Y N N -22.515 42.183 -32.695 -3.369 -1.692 0.170 C5 4N1 6 4N1 C6 C6 C 0 1 Y N N -22.605 43.466 -33.228 -4.633 -1.167 0.097 C6 4N1 7 4N1 N7 N7 N 0 1 Y N N -25.940 41.376 -32.345 -1.284 1.176 0.049 N7 4N1 8 4N1 C8 C8 C 0 1 Y N N -25.332 40.232 -31.883 -0.345 0.184 0.148 C8 4N1 9 4N1 N9 N9 N 0 1 Y N N -24.024 40.268 -31.894 -0.938 -0.983 0.206 N9 4N1 10 4N1 C10 C10 C 0 1 N N N -25.238 45.999 -33.663 -6.169 2.145 -0.185 C10 4N1 11 4N1 N11 N11 N 1 1 Y N N -26.125 39.186 -31.309 1.012 0.383 0.182 N11 4N1 12 4N1 C12 C12 C 0 1 Y N N -26.062 37.861 -31.714 1.811 -0.648 0.436 C12 4N1 13 4N1 C13 C13 C 0 1 Y N N -26.894 36.935 -31.074 3.178 -0.486 0.477 C13 4N1 14 4N1 C14 C14 C 0 1 Y N N -27.805 37.363 -30.076 3.720 0.778 0.249 C14 4N1 15 4N1 O14 O14 O 0 1 N N N -28.577 36.395 -29.582 5.062 0.975 0.282 O14 4N1 16 4N1 C15 C15 C 0 1 Y N N -27.806 38.715 -29.639 2.850 1.837 -0.014 C15 4N1 17 4N1 C16 C16 C 0 1 Y N N -26.952 39.568 -30.288 1.495 1.600 -0.045 C16 4N1 18 4N1 C17 C17 C 0 1 N N N -25.117 37.466 -32.825 1.215 -2.010 0.681 C17 4N1 19 4N1 C18 C18 C 0 1 N N N -26.849 35.478 -31.449 4.077 -1.660 0.766 C18 4N1 20 4N1 C19 C19 C 0 1 N N N -28.580 39.250 -28.453 3.389 3.221 -0.266 C19 4N1 21 4N1 S20 S20 S 0 1 N N N -25.972 36.659 -34.264 0.890 -2.823 -0.908 S20 4N1 22 4N1 C21 C21 C 0 1 N N N -28.155 35.429 -28.597 5.771 0.815 -0.948 C21 4N1 23 4N1 H5 H5 H 0 1 N N N -21.560 41.717 -32.501 -3.217 -2.758 0.248 H5 4N1 24 4N1 H6 H6 H 0 1 N N N -21.706 44.020 -33.455 -5.493 -1.820 0.115 H6 4N1 25 4N1 H7 H7 H 0 1 N N N -26.922 41.555 -32.406 -1.110 2.129 -0.010 H7 4N1 26 4N1 H101 H101 H 0 0 N N N -25.205 46.986 -34.147 -5.717 2.609 0.692 H101 4N1 27 4N1 H102 H102 H 0 0 N N N -26.108 45.438 -34.035 -5.656 2.489 -1.083 H102 4N1 28 4N1 H103 H103 H 0 0 N N N -25.322 46.127 -32.574 -7.222 2.422 -0.239 H103 4N1 29 4N1 H16 H16 H 0 1 N N N -26.930 40.602 -29.975 0.815 2.413 -0.253 H16 4N1 30 4N1 H171 H171 H 0 0 N N N -24.604 38.370 -33.186 1.913 -2.613 1.262 H171 4N1 31 4N1 H181 H181 H 0 0 N N N -26.112 34.959 -30.818 4.349 -2.149 -0.170 H181 4N1 32 4N1 H182 H182 H 0 0 N N N -27.842 35.030 -31.298 4.979 -1.312 1.270 H182 4N1 33 4N1 H183 H183 H 0 0 N N N -26.560 35.380 -32.506 3.554 -2.369 1.407 H183 4N1 34 4N1 H191 H191 H 0 0 N N N -27.981 39.129 -27.539 3.573 3.350 -1.333 H191 4N1 35 4N1 H192 H192 H 0 0 N N N -28.799 40.317 -28.609 2.661 3.961 0.068 H192 4N1 36 4N1 H193 H193 H 0 0 N N N -29.523 38.693 -28.349 4.321 3.355 0.282 H193 4N1 37 4N1 H211 H211 H 0 0 N N N -28.989 34.748 -28.370 6.832 0.999 -0.782 H211 4N1 38 4N1 H212 H212 H 0 0 N N N -27.306 34.850 -28.991 5.633 -0.201 -1.318 H212 4N1 39 4N1 H213 H213 H 0 0 N N N -27.848 35.952 -27.679 5.389 1.524 -1.682 H213 4N1 40 4N1 H172 H172 H 0 0 N N N -24.376 36.762 -32.419 0.281 -1.904 1.232 H172 4N1 41 4N1 H1 H1 H 0 1 N N N -24.979 36.417 -35.067 0.369 -4.008 -0.540 H1 4N1 42 # 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 4N1 C1 O1 SING N N 1 4N1 C1 N2 DOUB Y N 2 4N1 C1 C6 SING Y N 3 4N1 O1 C10 SING N N 4 4N1 N2 C3 SING Y N 5 4N1 C3 C4 DOUB Y N 6 4N1 C3 N7 SING Y N 7 4N1 C4 C5 SING Y N 8 4N1 C4 N9 SING Y N 9 4N1 C5 C6 DOUB Y N 10 4N1 N7 C8 SING Y N 11 4N1 C8 N9 DOUB Y N 12 4N1 C8 N11 SING N N 13 4N1 N11 C12 DOUB Y N 14 4N1 N11 C16 SING Y N 15 4N1 C12 C13 SING Y N 16 4N1 C12 C17 SING N N 17 4N1 C13 C14 DOUB Y N 18 4N1 C13 C18 SING N N 19 4N1 C14 O14 SING N N 20 4N1 C14 C15 SING Y N 21 4N1 O14 C21 SING N N 22 4N1 C15 C16 DOUB Y N 23 4N1 C15 C19 SING N N 24 4N1 C17 S20 SING N N 25 4N1 C5 H5 SING N N 26 4N1 C6 H6 SING N N 27 4N1 N7 H7 SING N N 28 4N1 C10 H101 SING N N 29 4N1 C10 H102 SING N N 30 4N1 C10 H103 SING N N 31 4N1 C16 H16 SING N N 32 4N1 C17 H171 SING N N 33 4N1 C18 H181 SING N N 34 4N1 C18 H182 SING N N 35 4N1 C18 H183 SING N N 36 4N1 C19 H191 SING N N 37 4N1 C19 H192 SING N N 38 4N1 C19 H193 SING N N 39 4N1 C21 H211 SING N N 40 4N1 C21 H212 SING N N 41 4N1 C21 H213 SING N N 42 4N1 C17 H172 SING N N 43 4N1 S20 H1 SING N N 44 # 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 4N1 SMILES ACDLabs 12.01 "c1(OC)nc2c(cc1)nc(n2)[n+]3c(c(c(OC)c(c3)C)C)CS" 4N1 InChI InChI 1.03 "InChI=1S/C16H18N4O2S/c1-9-7-20(12(8-23)10(2)14(9)22-4)16-17-11-5-6-13(21-3)18-15(11)19-16/h5-7H,8H2,1-4H3,(H-,17,18,19,23)/p+1" 4N1 InChIKey InChI 1.03 IOWWPLTUCPQFIL-UHFFFAOYSA-O 4N1 SMILES_CANONICAL CACTVS 3.385 "COc1ccc2nc([nH]c2n1)[n+]3cc(C)c(OC)c(C)c3CS" 4N1 SMILES CACTVS 3.385 "COc1ccc2nc([nH]c2n1)[n+]3cc(C)c(OC)c(C)c3CS" 4N1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c[n+](c(c(c1OC)C)CS)c2[nH]c3c(n2)ccc(n3)OC" 4N1 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c[n+](c(c(c1OC)C)CS)c2[nH]c3c(n2)ccc(n3)OC" # 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 4N1 "SYSTEMATIC NAME" ACDLabs 12.01 "4-methoxy-1-(5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl)-3,5-dimethyl-2-(sulfanylmethyl)pyridin-1-ium" 4N1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[4-methoxy-1-(5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl)-3,5-dimethyl-pyridin-1-ium-2-yl]methanethiol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4N1 "Create component" 2016-04-01 RCSB 4N1 "Initial release" 2017-11-15 RCSB #