data_3R5 # _chem_comp.id 3R5 _chem_comp.name "5-methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-24 _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 243.258 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3R5 _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 3R5I _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 3R5 C1 C1 C 0 1 N N N 34.284 32.365 8.516 -1.021 -2.476 -0.002 C1 3R5 1 3R5 C2 C2 C 0 1 Y N N 34.672 30.984 8.246 -1.587 -1.122 -0.002 C2 3R5 2 3R5 C3 C3 C 0 1 Y N N 33.693 29.906 8.144 -0.741 -0.001 -0.006 C3 3R5 3 3R5 C4 C4 C 0 1 Y N N 34.167 28.534 7.861 -1.285 1.273 -0.006 C4 3R5 4 3R5 C5 C5 C 0 1 Y N N 35.592 28.271 7.649 -2.656 1.442 -0.002 C5 3R5 5 3R5 C6 C6 C 0 1 Y N N 36.565 29.392 7.772 -3.501 0.339 0.002 C6 3R5 6 3R5 C7 C7 C 0 1 Y N N 36.064 30.744 8.052 -2.975 -0.939 -0.003 C7 3R5 7 3R5 O8 O8 O 0 1 N N N 37.949 29.101 7.549 -4.849 0.517 0.007 O8 3R5 8 3R5 C9 C9 C 0 1 N N N 38.896 30.207 7.629 -5.325 1.865 0.007 C9 3R5 9 3R5 O10 O10 O 0 1 N N N 32.357 30.279 8.404 0.606 -0.166 -0.010 O10 3R5 10 3R5 C11 C11 C 0 1 N N N 31.295 29.279 8.365 1.405 1.019 -0.014 C11 3R5 11 3R5 C12 C12 C 0 1 Y N N 31.011 29.017 9.829 2.864 0.642 -0.018 C12 3R5 12 3R5 C13 C13 C 0 1 Y N N 30.113 29.918 10.564 3.543 0.463 1.172 C13 3R5 13 3R5 N14 N14 N 0 1 Y N N 29.873 29.653 11.960 4.820 0.132 1.177 N14 3R5 14 3R5 C15 C15 C 0 1 Y N N 30.505 28.547 12.577 5.496 -0.040 0.058 C15 3R5 15 3R5 C16 C16 C 0 1 Y N N 31.379 27.677 11.868 4.883 0.121 -1.170 C16 3R5 16 3R5 C17 C17 C 0 1 Y N N 31.649 27.902 10.474 3.540 0.464 -1.215 C17 3R5 17 3R5 O18 O18 O 0 1 N Y N 35.170 33.309 8.574 -1.755 -3.441 0.002 O18 3R5 18 3R5 H1 H1 H 0 1 N N N 33.242 32.604 8.670 0.051 -2.612 -0.010 H1 3R5 19 3R5 H4 H4 H 0 1 N N N 33.458 27.721 7.810 -0.636 2.136 -0.009 H4 3R5 20 3R5 H5 H5 H 0 1 N N N 35.933 27.276 7.406 -3.073 2.438 -0.002 H5 3R5 21 3R5 H7 H7 H 0 1 N N N 36.760 31.568 8.112 -3.634 -1.795 0.001 H7 3R5 22 3R5 H9 H9 H 0 1 N N N 39.913 29.834 7.437 -4.958 2.380 0.895 H9 3R5 23 3R5 H9A H9A H 0 1 N N N 38.636 30.967 6.878 -4.964 2.377 -0.885 H9A 3R5 24 3R5 H9B H9B H 0 1 N N N 38.853 30.654 8.633 -6.415 1.865 0.011 H9B 3R5 25 3R5 H11 H11 H 0 1 N N N 30.404 29.655 7.841 1.179 1.606 -0.905 H11 3R5 26 3R5 H11A H11A H 0 0 N N N 31.618 28.365 7.845 1.184 1.609 0.875 H11A 3R5 27 3R5 H13 H13 H 0 1 N N N 29.645 30.757 10.071 3.023 0.596 2.109 H13 3R5 28 3R5 H15 H15 H 0 1 N N N 30.317 28.357 13.623 6.540 -0.311 0.101 H15 3R5 29 3R5 H16 H16 H 0 1 N N N 31.841 26.845 12.378 5.441 -0.021 -2.083 H16 3R5 30 3R5 H17 H17 H 0 1 N N N 32.314 27.251 9.926 3.033 0.592 -2.161 H17 3R5 31 # 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 3R5 C2 C1 SING N N 1 3R5 C1 O18 DOUB N N 2 3R5 C1 H1 SING N N 3 3R5 C7 C2 DOUB Y N 4 3R5 C3 C2 SING Y N 5 3R5 C4 C3 DOUB Y N 6 3R5 C3 O10 SING N N 7 3R5 C5 C4 SING Y N 8 3R5 C4 H4 SING N N 9 3R5 C5 C6 DOUB Y N 10 3R5 C5 H5 SING N N 11 3R5 O8 C6 SING N N 12 3R5 C6 C7 SING Y N 13 3R5 C7 H7 SING N N 14 3R5 O8 C9 SING N N 15 3R5 C9 H9 SING N N 16 3R5 C9 H9A SING N N 17 3R5 C9 H9B SING N N 18 3R5 C11 O10 SING N N 19 3R5 C11 C12 SING N N 20 3R5 C11 H11 SING N N 21 3R5 C11 H11A SING N N 22 3R5 C12 C17 DOUB Y N 23 3R5 C12 C13 SING Y N 24 3R5 C13 N14 DOUB Y N 25 3R5 C13 H13 SING N N 26 3R5 N14 C15 SING Y N 27 3R5 C16 C15 DOUB Y N 28 3R5 C15 H15 SING N N 29 3R5 C17 C16 SING Y N 30 3R5 C16 H16 SING N N 31 3R5 C17 H17 SING N N 32 # 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 3R5 SMILES ACDLabs 12.01 "O=Cc2c(OCc1cccnc1)ccc(OC)c2" 3R5 SMILES_CANONICAL CACTVS 3.370 "COc1ccc(OCc2cccnc2)c(C=O)c1" 3R5 SMILES CACTVS 3.370 "COc1ccc(OCc2cccnc2)c(C=O)c1" 3R5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc(c(c1)C=O)OCc2cccnc2" 3R5 SMILES "OpenEye OEToolkits" 1.7.0 "COc1ccc(c(c1)C=O)OCc2cccnc2" 3R5 InChI InChI 1.03 "InChI=1S/C14H13NO3/c1-17-13-4-5-14(12(7-13)9-16)18-10-11-3-2-6-15-8-11/h2-9H,10H2,1H3" 3R5 InChIKey InChI 1.03 GXQNKVDAAINMNE-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 3R5 "SYSTEMATIC NAME" ACDLabs 12.01 "5-methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde" 3R5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3R5 "Create component" 2011-03-24 RCSB 3R5 "Modify aromatic_flag" 2011-06-04 RCSB 3R5 "Modify descriptor" 2011-06-04 RCSB #