data_H2Y # _chem_comp.id H2Y _chem_comp.name "2-(4-methoxyphenyl)-N-(pyridin-3-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-11 _chem_comp.pdbx_modified_date 2019-03-22 _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 242.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H2Y _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 5QGW _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 H2Y N1 N1 N 0 1 N N N 40.446 -42.270 73.991 -2.127 -1.162 -0.506 N1 H2Y 1 H2Y C4 C1 C 0 1 Y N N 36.694 -44.049 75.194 2.102 -1.100 1.082 C4 H2Y 2 H2Y C5 C2 C 0 1 Y N N 37.460 -44.334 74.071 1.587 -1.049 -0.200 C5 H2Y 3 H2Y C6 C3 C 0 1 N N N 38.958 -44.167 74.086 0.280 -1.732 -0.513 C6 H2Y 4 H2Y C7 C4 C 0 1 N N N 39.391 -42.888 73.413 -0.857 -0.768 -0.288 C7 H2Y 5 H2Y C8 C5 C 0 1 Y N N 41.031 -41.046 73.600 -3.188 -0.299 -0.209 C8 H2Y 6 H2Y C10 C6 C 0 1 Y N N 41.451 -39.310 72.014 -4.133 1.888 -0.089 C10 H2Y 7 H2Y C13 C7 C 0 1 Y N N 36.809 -44.794 72.938 2.267 -0.372 -1.195 C13 H2Y 8 H2Y C1 C8 C 0 1 N N N 32.702 -44.695 72.710 5.808 1.510 -0.414 C1 H2Y 9 H2Y O1 O1 O 0 1 N N N 33.323 -44.790 73.992 5.158 0.829 0.660 O1 H2Y 10 H2Y C2 C9 C 0 1 Y N N 34.683 -44.640 74.036 3.982 0.209 0.377 C2 H2Y 11 H2Y C3 C10 C 0 1 Y N N 35.315 -44.190 75.183 3.297 -0.471 1.373 C3 H2Y 12 H2Y C9 C11 C 0 1 Y N N 40.855 -40.519 72.326 -3.055 1.074 -0.397 C9 H2Y 13 H2Y C11 C12 C 0 1 Y N N 42.205 -38.676 72.965 -5.296 1.315 0.391 C11 H2Y 14 H2Y N2 N2 N 0 1 Y N N 42.408 -39.175 74.188 -5.392 0.009 0.552 N2 H2Y 15 H2Y C12 C13 C 0 1 Y N N 41.823 -40.332 74.492 -4.390 -0.800 0.271 C12 H2Y 16 H2Y O2 O2 O 0 1 N N N 38.838 -42.477 72.401 -0.628 0.361 0.090 O2 H2Y 17 H2Y C14 C14 C 0 1 Y N N 35.432 -44.942 72.910 3.465 0.255 -0.910 C14 H2Y 18 H2Y H1 H1 H 0 1 N N N 40.855 -42.729 74.779 -2.306 -2.042 -0.873 H1 H2Y 19 H2Y H2 H2 H 0 1 N N N 37.183 -43.710 76.095 1.568 -1.630 1.857 H2 H2Y 20 H2Y H3 H3 H 0 1 N N N 39.415 -45.018 73.560 0.280 -2.056 -1.554 H3 H2Y 21 H2Y H4 H4 H 0 1 N N N 39.303 -44.153 75.130 0.157 -2.597 0.138 H4 H2Y 22 H2Y H5 H5 H 0 1 N N N 41.323 -38.873 71.035 -4.066 2.957 -0.222 H5 H2Y 23 H2Y H6 H6 H 0 1 N N N 37.386 -45.042 72.060 1.863 -0.333 -2.195 H6 H2Y 24 H2Y H7 H7 H 0 1 N N N 31.616 -44.833 72.817 5.152 2.289 -0.801 H7 H2Y 25 H2Y H8 H8 H 0 1 N N N 32.905 -43.704 72.277 6.733 1.960 -0.053 H8 H2Y 26 H2Y H9 H9 H 0 1 N N N 33.107 -45.474 72.048 6.036 0.799 -1.209 H9 H2Y 27 H2Y H10 H10 H 0 1 N N N 34.737 -43.950 76.063 3.697 -0.508 2.375 H10 H2Y 28 H2Y H11 H11 H 0 1 N N N 40.263 -41.045 71.592 -2.135 1.495 -0.774 H11 H2Y 29 H2Y H12 H12 H 0 1 N N N 42.657 -37.728 72.715 -6.140 1.944 0.632 H12 H2Y 30 H2Y H13 H13 H 0 1 N N N 41.971 -40.736 75.482 -4.506 -1.864 0.417 H13 H2Y 31 H2Y H14 H14 H 0 1 N N N 34.943 -45.292 72.013 3.997 0.784 -1.687 H14 H2Y 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 H2Y C10 C9 DOUB Y N 1 H2Y C10 C11 SING Y N 2 H2Y C9 C8 SING Y N 3 H2Y O2 C7 DOUB N N 4 H2Y C1 O1 SING N N 5 H2Y C14 C13 DOUB Y N 6 H2Y C14 C2 SING Y N 7 H2Y C13 C5 SING Y N 8 H2Y C11 N2 DOUB Y N 9 H2Y C7 N1 SING N N 10 H2Y C7 C6 SING N N 11 H2Y C8 N1 SING N N 12 H2Y C8 C12 DOUB Y N 13 H2Y O1 C2 SING N N 14 H2Y C2 C3 DOUB Y N 15 H2Y C5 C6 SING N N 16 H2Y C5 C4 DOUB Y N 17 H2Y N2 C12 SING Y N 18 H2Y C3 C4 SING Y N 19 H2Y N1 H1 SING N N 20 H2Y C4 H2 SING N N 21 H2Y C6 H3 SING N N 22 H2Y C6 H4 SING N N 23 H2Y C10 H5 SING N N 24 H2Y C13 H6 SING N N 25 H2Y C1 H7 SING N N 26 H2Y C1 H8 SING N N 27 H2Y C1 H9 SING N N 28 H2Y C3 H10 SING N N 29 H2Y C9 H11 SING N N 30 H2Y C11 H12 SING N N 31 H2Y C12 H13 SING N N 32 H2Y C14 H14 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 H2Y SMILES ACDLabs 12.01 "N(C(Cc1ccc(OC)cc1)=O)c2cnccc2" H2Y InChI InChI 1.03 "InChI=1S/C14H14N2O2/c1-18-13-6-4-11(5-7-13)9-14(17)16-12-3-2-8-15-10-12/h2-8,10H,9H2,1H3,(H,16,17)" H2Y InChIKey InChI 1.03 MQUBBMQYRRRRDN-UHFFFAOYSA-N H2Y SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CC(=O)Nc2cccnc2)cc1" H2Y SMILES CACTVS 3.385 "COc1ccc(CC(=O)Nc2cccnc2)cc1" H2Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)CC(=O)Nc2cccnc2" H2Y SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)CC(=O)Nc2cccnc2" # # 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 H2Y "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-methoxyphenyl)-N-(pyridin-3-yl)acetamide" H2Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-methoxyphenyl)-~{N}-pyridin-3-yl-ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H2Y "Create component" 2018-06-11 RCSB H2Y "Initial release" 2019-03-27 RCSB ##