data_B78 # _chem_comp.id B78 _chem_comp.name "4-[(5-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 2009-07-21 _chem_comp.pdbx_modified_date 2011-06-04 _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 B78 _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 3IC2 _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 B78 C1 C1 C 0 1 N N N 34.608 19.824 28.354 -0.903 3.038 -0.003 C1 B78 1 B78 C2 C2 C 0 1 Y N N 35.586 20.684 29.144 -1.655 1.732 -0.002 C2 B78 2 B78 C3 C3 C 0 1 Y N N 35.188 21.520 30.247 -0.959 0.531 -0.001 C3 B78 3 B78 C4 C4 C 0 1 Y N N 36.201 22.299 30.925 -1.651 -0.670 0.001 C4 B78 4 B78 C5 C5 C 0 1 Y N N 37.574 22.244 30.516 -3.038 -0.668 0.000 C5 B78 5 B78 C6 C6 C 0 1 Y N N 37.939 21.412 29.429 -3.729 0.535 -0.001 C6 B78 6 B78 C7 C7 C 0 1 Y N N 36.956 20.638 28.747 -3.037 1.731 0.003 C7 B78 7 B78 O8 O8 O 0 1 N N N 38.544 23.011 31.183 -3.719 -1.844 0.001 O8 B78 8 B78 C9 C9 C 0 1 N N N 38.939 22.538 32.491 -5.146 -1.767 0.001 C9 B78 9 B78 O10 O10 O 0 1 N N N 33.816 21.555 30.630 0.400 0.533 -0.001 O10 B78 10 B78 C11 C11 C 0 1 N N N 33.502 21.634 32.041 1.050 -0.739 0.001 C11 B78 11 B78 C12 C12 C 0 1 Y N N 31.992 21.470 32.250 2.544 -0.540 0.001 C12 B78 12 B78 C13 C13 C 0 1 Y N N 31.205 22.569 32.676 3.247 -0.445 1.191 C13 B78 13 B78 C14 C14 C 0 1 Y N N 29.804 22.410 32.856 4.617 -0.263 1.152 C14 B78 14 B78 N15 N15 N 0 1 Y N N 29.224 21.186 32.623 5.253 -0.179 -0.000 N15 B78 15 B78 C16 C16 C 0 1 Y N N 29.966 20.098 32.214 4.617 -0.266 -1.152 C16 B78 16 B78 C17 C17 C 0 1 Y N N 31.370 20.213 32.017 3.248 -0.454 -1.191 C17 B78 17 B78 H1 H1 H 0 1 N N N 34.209 20.404 27.509 -0.721 3.352 -1.031 H1 B78 18 B78 H1A H1A H 0 1 N N N 35.128 18.932 27.974 -1.493 3.797 0.510 H1A B78 19 B78 H1B H1B H 0 1 N N N 33.780 19.514 29.009 0.049 2.909 0.512 H1B B78 20 B78 H4 H4 H 0 1 N N N 35.918 22.932 31.753 -1.112 -1.605 0.002 H4 B78 21 B78 H6 H6 H 0 1 N N N 38.971 21.364 29.115 -4.809 0.537 -0.002 H6 B78 22 B78 H7 H7 H 0 1 N N N 37.251 20.009 27.920 -3.577 2.666 0.006 H7 B78 23 B78 H9 H9 H 0 1 N N N 39.698 23.214 32.912 -5.481 -1.234 0.890 H9 B78 24 B78 H9A H9A H 0 1 N N N 38.061 22.515 33.153 -5.481 -1.235 -0.890 H9A B78 25 B78 H9B H9B H 0 1 N N N 39.359 21.525 32.403 -5.564 -2.773 0.001 H9B B78 26 B78 H11 H11 H 0 1 N N N 34.033 20.834 32.577 0.758 -1.296 0.892 H11 B78 27 B78 H11A H11A H 0 0 N N N 33.819 22.613 32.430 0.758 -1.298 -0.888 H11A B78 28 B78 H13 H13 H 0 1 N N N 31.669 23.526 32.864 2.732 -0.512 2.138 H13 B78 29 B78 H14 H14 H 0 1 N N N 29.199 23.246 33.174 5.172 -0.187 2.075 H14 B78 30 B78 H16 H16 H 0 1 N N N 29.477 19.151 32.042 5.172 -0.193 -2.075 H16 B78 31 B78 H17 H17 H 0 1 N N N 31.952 19.362 31.697 2.733 -0.529 -2.137 H17 B78 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 B78 C1 C2 SING N N 1 B78 C2 C3 DOUB Y N 2 B78 C2 C7 SING Y N 3 B78 C3 C4 SING Y N 4 B78 C3 O10 SING N N 5 B78 C4 C5 DOUB Y N 6 B78 C5 C6 SING Y N 7 B78 C5 O8 SING N N 8 B78 C6 C7 DOUB Y N 9 B78 O8 C9 SING N N 10 B78 O10 C11 SING N N 11 B78 C11 C12 SING N N 12 B78 C12 C13 DOUB Y N 13 B78 C12 C17 SING Y N 14 B78 C13 C14 SING Y N 15 B78 C14 N15 DOUB Y N 16 B78 N15 C16 SING Y N 17 B78 C16 C17 DOUB Y N 18 B78 C1 H1 SING N N 19 B78 C1 H1A SING N N 20 B78 C1 H1B SING N N 21 B78 C4 H4 SING N N 22 B78 C6 H6 SING N N 23 B78 C7 H7 SING N N 24 B78 C9 H9 SING N N 25 B78 C9 H9A SING N N 26 B78 C9 H9B SING N N 27 B78 C11 H11 SING N N 28 B78 C11 H11A SING N N 29 B78 C13 H13 SING N N 30 B78 C14 H14 SING N N 31 B78 C16 H16 SING N N 32 B78 C17 H17 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 B78 SMILES ACDLabs 11.02 "O(c1cc(OC)ccc1C)Cc2ccncc2" B78 SMILES_CANONICAL CACTVS 3.352 "COc1ccc(C)c(OCc2ccncc2)c1" B78 SMILES CACTVS 3.352 "COc1ccc(C)c(OCc2ccncc2)c1" B78 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1OCc2ccncc2)OC" B78 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1OCc2ccncc2)OC" B78 InChI InChI 1.03 "InChI=1S/C14H15NO2/c1-11-3-4-13(16-2)9-14(11)17-10-12-5-7-15-8-6-12/h3-9H,10H2,1-2H3" B78 InChIKey InChI 1.03 MBHBRRBLXCXQKV-UHFFFAOYSA-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 B78 "SYSTEMATIC NAME" ACDLabs 11.02 "4-[(5-methoxy-2-methylphenoxy)methyl]pyridine" B78 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-[(5-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 B78 "Create component" 2009-07-21 RCSB B78 "Modify aromatic_flag" 2011-06-04 RCSB B78 "Modify descriptor" 2011-06-04 RCSB #