data_E0J # _chem_comp.id E0J _chem_comp.name "2-[(4-methoxy-2-methylphenoxy)methyl]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-20 _chem_comp.pdbx_modified_date 2018-08-31 _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 229.274 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E0J _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 6BNR _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 E0J C4 C1 C 0 1 Y N N 16.854 -9.347 -19.896 -3.600 -0.016 -0.004 C4 E0J 1 E0J C1 C2 C 0 1 N N N 14.709 -11.679 -22.120 -1.015 2.741 0.002 C1 E0J 2 E0J C2 C3 C 0 1 Y N N 15.164 -10.851 -20.922 -1.645 1.372 0.000 C2 E0J 3 E0J C3 C4 C 0 1 Y N N 16.398 -10.129 -20.997 -3.020 1.244 -0.001 C3 E0J 4 E0J C5 C5 C 0 1 Y N N 16.049 -9.288 -18.689 -2.799 -1.148 -0.004 C5 E0J 5 E0J C6 C6 C 0 1 Y N N 14.829 -10.005 -18.623 -1.423 -1.020 -0.003 C6 E0J 6 E0J C7 C7 C 0 1 Y N N 14.370 -10.793 -19.727 -0.844 0.240 -0.001 C7 E0J 7 E0J C9 C8 C 0 1 N N N 17.953 -7.207 -20.102 -5.482 -1.470 0.004 C9 E0J 8 E0J C11 C9 C 0 1 N N N 12.495 -12.030 -18.461 1.274 -0.842 -0.000 C11 E0J 9 E0J C13 C10 C 0 1 Y N N 11.349 -14.080 -19.495 3.143 0.815 0.004 C13 E0J 10 E0J C12 C11 C 0 1 Y N N 11.234 -12.775 -18.879 2.743 -0.508 0.002 C12 E0J 11 E0J C15 C12 C 0 1 Y N N 8.852 -14.158 -19.666 5.403 0.063 -0.007 C15 E0J 12 E0J C14 C13 C 0 1 Y N N 10.147 -14.762 -19.885 4.497 1.112 -0.000 C14 E0J 13 E0J O8 O1 O 0 1 N N N 18.069 -8.648 -19.981 -4.954 -0.142 0.001 O8 E0J 14 E0J O10 O2 O 0 1 N N N 13.140 -11.536 -19.680 0.511 0.365 0.001 O10 E0J 15 E0J C16 C14 C 0 1 Y N N 8.778 -12.853 -19.044 4.929 -1.235 0.003 C16 E0J 16 E0J N17 N1 N 0 1 Y N N 9.963 -12.210 -18.674 3.634 -1.481 0.002 N17 E0J 17 E0J H1 H1 H 0 1 N N N 15.105 -12.701 -22.031 -0.863 3.072 -1.025 H1 E0J 18 E0J H2 H2 H 0 1 N N N 13.610 -11.713 -22.146 -1.673 3.442 0.516 H2 E0J 19 E0J H3 H3 H 0 1 N N N 15.084 -11.220 -23.047 -0.056 2.699 0.516 H3 E0J 20 E0J H4 H4 H 0 1 N N N 16.991 -10.177 -21.899 -3.645 2.125 -0.001 H4 E0J 21 E0J H5 H5 H 0 1 N N N 16.379 -8.700 -17.845 -3.250 -2.129 -0.006 H5 E0J 22 E0J H6 H6 H 0 1 N N N 14.234 -9.956 -17.723 -0.799 -1.902 -0.003 H6 E0J 23 E0J H7 H7 H 0 1 N N N 18.957 -6.761 -20.161 -5.142 -1.999 -0.886 H7 E0J 24 E0J H8 H8 H 0 1 N N N 17.388 -6.960 -21.013 -5.136 -1.996 0.894 H8 E0J 25 E0J H9 H9 H 0 1 N N N 17.425 -6.807 -19.224 -6.571 -1.427 0.007 H9 E0J 26 E0J H10 H10 H 0 1 N N N 13.174 -12.711 -17.927 1.035 -1.423 -0.891 H10 E0J 27 E0J H11 H11 H 0 1 N N N 12.233 -11.186 -17.806 1.033 -1.425 0.889 H11 E0J 28 E0J H12 H12 H 0 1 N N N 12.317 -14.530 -19.658 2.409 1.608 0.004 H12 E0J 29 E0J H13 H13 H 0 1 N N N 7.951 -14.674 -19.963 6.465 0.258 -0.006 H13 E0J 30 E0J H14 H14 H 0 1 N N N 10.211 -15.736 -20.347 4.838 2.137 0.000 H14 E0J 31 E0J H15 H15 H 0 1 N N N 7.822 -12.383 -18.868 5.628 -2.059 0.012 H15 E0J 32 # 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 E0J C1 C2 SING N N 1 E0J C3 C2 DOUB Y N 2 E0J C3 C4 SING Y N 3 E0J C2 C7 SING Y N 4 E0J C9 O8 SING N N 5 E0J O8 C4 SING N N 6 E0J C4 C5 DOUB Y N 7 E0J C14 C15 DOUB Y N 8 E0J C14 C13 SING Y N 9 E0J C7 O10 SING N N 10 E0J C7 C6 DOUB Y N 11 E0J O10 C11 SING N N 12 E0J C15 C16 SING Y N 13 E0J C13 C12 DOUB Y N 14 E0J C16 N17 DOUB Y N 15 E0J C12 N17 SING Y N 16 E0J C12 C11 SING N N 17 E0J C5 C6 SING Y N 18 E0J C1 H1 SING N N 19 E0J C1 H2 SING N N 20 E0J C1 H3 SING N N 21 E0J C3 H4 SING N N 22 E0J C5 H5 SING N N 23 E0J C6 H6 SING N N 24 E0J C9 H7 SING N N 25 E0J C9 H8 SING N N 26 E0J C9 H9 SING N N 27 E0J C11 H10 SING N N 28 E0J C11 H11 SING N N 29 E0J C13 H12 SING N N 30 E0J C15 H13 SING N N 31 E0J C14 H14 SING N N 32 E0J C16 H15 SING N N 33 # 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 E0J SMILES ACDLabs 12.01 "c1(ccc(c(C)c1)OCc2ccccn2)OC" E0J InChI InChI 1.03 "InChI=1S/C14H15NO2/c1-11-9-13(16-2)6-7-14(11)17-10-12-5-3-4-8-15-12/h3-9H,10H2,1-2H3" E0J InChIKey InChI 1.03 IJQMLIQZWDSRCW-UHFFFAOYSA-N E0J SMILES_CANONICAL CACTVS 3.385 "COc1ccc(OCc2ccccn2)c(C)c1" E0J SMILES CACTVS 3.385 "COc1ccc(OCc2ccccn2)c(C)c1" E0J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1OCc2ccccn2)OC" E0J SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1OCc2ccccn2)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 E0J "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(4-methoxy-2-methylphenoxy)methyl]pyridine" E0J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(4-methoxy-2-methyl-phenoxy)methyl]pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E0J "Create component" 2017-11-20 RCSB E0J "Initial release" 2018-09-05 RCSB #