data_B77 # _chem_comp.id B77 _chem_comp.name "2-[(2-methoxy-5-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 B77 _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 3IC0 _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 B77 C1 C1 C 0 1 N N N 35.227 19.298 28.135 -3.490 3.051 -0.001 C1 B77 1 B77 C2 C2 C 0 1 Y N N 36.262 20.199 28.793 -2.991 1.629 -0.001 C2 B77 2 B77 C3 C3 C 0 1 Y N N 37.390 20.661 28.060 -1.632 1.374 -0.000 C3 B77 3 B77 C4 C4 C 0 1 Y N N 38.366 21.542 28.660 -1.172 0.067 -0.000 C4 B77 4 B77 C5 C5 C 0 1 Y N N 38.211 21.941 30.000 -2.080 -0.987 -0.001 C5 B77 5 B77 C6 C6 C 0 1 Y N N 37.065 21.464 30.760 -3.441 -0.725 -0.001 C6 B77 6 B77 C7 C7 C 0 1 Y N N 36.089 20.597 30.145 -3.893 0.581 0.004 C7 B77 7 B77 O8 O8 O 0 1 N N N 39.198 22.811 30.565 -1.633 -2.271 -0.001 O8 B77 8 B77 C9 C9 C 0 1 N N N 38.997 23.207 31.947 -2.623 -3.302 -0.001 C9 B77 9 B77 O10 O10 O 0 1 N N N 39.495 22.048 27.953 0.165 -0.184 -0.000 O10 B77 10 B77 C11 C11 C 0 1 N N N 39.917 21.393 26.756 1.038 0.947 -0.000 C11 B77 11 B77 C12 C12 C 0 1 Y N N 40.861 20.217 27.099 2.470 0.476 -0.000 C12 B77 12 B77 N13 N13 N 0 1 Y N N 41.367 19.472 26.080 3.447 1.361 -0.001 N13 B77 13 B77 C14 C14 C 0 1 Y N N 42.224 18.415 26.283 4.714 0.995 -0.001 C14 B77 14 B77 C15 C15 C 0 1 Y N N 42.604 18.065 27.577 5.064 -0.341 -0.001 C15 B77 15 B77 C16 C16 C 0 1 Y N N 42.082 18.827 28.679 4.063 -1.302 -0.001 C16 B77 16 B77 C17 C17 C 0 1 Y N N 41.203 19.908 28.452 2.743 -0.879 0.005 C17 B77 17 B77 H1 H1 H 0 1 N N N 35.510 18.245 28.283 -3.609 3.394 -1.029 H1 B77 18 B77 H1A H1A H 0 1 N N N 34.241 19.480 28.588 -4.450 3.099 0.513 H1A B77 19 B77 H1B H1B H 0 1 N N N 35.182 19.518 27.058 -2.770 3.688 0.513 H1B B77 20 B77 H3 H3 H 0 1 N N N 37.520 20.347 27.035 -0.929 2.194 -0.001 H3 B77 21 B77 H6 H6 H 0 1 N N N 36.944 21.761 31.791 -4.148 -1.541 -0.001 H6 B77 22 B77 H7 H7 H 0 1 N N N 35.234 20.254 30.708 -4.954 0.784 0.009 H7 B77 23 B77 H9 H9 H 0 1 N N N 39.816 23.870 32.262 -2.133 -4.276 -0.002 H9 B77 24 B77 H9A H9A H 0 1 N N N 38.039 23.739 32.040 -3.245 -3.209 0.889 H9A B77 25 B77 H9B H9B H 0 1 N N N 38.984 22.312 32.586 -3.245 -3.208 -0.891 H9B B77 26 B77 H11 H11 H 0 1 N N N 39.035 21.007 26.223 0.853 1.548 -0.890 H11 B77 27 B77 H11A H11A H 0 0 N N N 40.450 22.112 26.117 0.853 1.548 0.890 H11A B77 28 B77 H14 H14 H 0 1 N N N 42.602 17.857 25.439 5.487 1.750 -0.001 H14 B77 29 B77 H15 H15 H 0 1 N N N 43.277 17.238 27.749 6.103 -0.635 -0.002 H15 B77 30 B77 H16 H16 H 0 1 N N N 42.365 18.570 29.689 4.307 -2.354 -0.001 H16 B77 31 B77 H17 H17 H 0 1 N N N 40.802 20.483 29.274 1.938 -1.599 0.010 H17 B77 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 B77 C1 C2 SING N N 1 B77 C2 C3 DOUB Y N 2 B77 C2 C7 SING Y N 3 B77 C3 C4 SING Y N 4 B77 C4 C5 DOUB Y N 5 B77 C4 O10 SING N N 6 B77 C5 C6 SING Y N 7 B77 C5 O8 SING N N 8 B77 C6 C7 DOUB Y N 9 B77 O8 C9 SING N N 10 B77 O10 C11 SING N N 11 B77 C11 C12 SING N N 12 B77 C12 N13 DOUB Y N 13 B77 C12 C17 SING Y N 14 B77 N13 C14 SING Y N 15 B77 C14 C15 DOUB Y N 16 B77 C15 C16 SING Y N 17 B77 C16 C17 DOUB Y N 18 B77 C1 H1 SING N N 19 B77 C1 H1A SING N N 20 B77 C1 H1B SING N N 21 B77 C3 H3 SING N N 22 B77 C6 H6 SING N N 23 B77 C7 H7 SING N N 24 B77 C9 H9 SING N N 25 B77 C9 H9A SING N N 26 B77 C9 H9B SING N N 27 B77 C11 H11 SING N N 28 B77 C11 H11A SING N N 29 B77 C14 H14 SING N N 30 B77 C15 H15 SING N N 31 B77 C16 H16 SING N N 32 B77 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 B77 SMILES ACDLabs 11.02 "O(c1cc(ccc1OC)C)Cc2ncccc2" B77 SMILES_CANONICAL CACTVS 3.352 "COc1ccc(C)cc1OCc2ccccn2" B77 SMILES CACTVS 3.352 "COc1ccc(C)cc1OCc2ccccn2" B77 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc(c(c1)OCc2ccccn2)OC" B77 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc(c(c1)OCc2ccccn2)OC" B77 InChI InChI 1.03 "InChI=1S/C14H15NO2/c1-11-6-7-13(16-2)14(9-11)17-10-12-5-3-4-8-15-12/h3-9H,10H2,1-2H3" B77 InChIKey InChI 1.03 AVXQTLSOXWQOHO-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 B77 "SYSTEMATIC NAME" ACDLabs 11.02 "2-[(2-methoxy-5-methylphenoxy)methyl]pyridine" B77 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[(2-methoxy-5-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 B77 "Create component" 2009-07-21 RCSB B77 "Modify aromatic_flag" 2011-06-04 RCSB B77 "Modify descriptor" 2011-06-04 RCSB #