data_H54 # _chem_comp.id H54 _chem_comp.name "2-(3-methylphenyl)-N-(pyridin-3-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 N2 O" _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 226.274 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H54 _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 5QH2 _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 H54 N1 N1 N 0 1 N N N 40.731 -42.484 74.020 -1.562 0.890 0.898 N1 H54 1 H54 C4 C1 C 0 1 Y N N 35.738 -44.683 75.267 3.679 0.819 -1.549 C4 H54 2 H54 C5 C2 C 0 1 Y N N 36.801 -44.608 74.389 2.545 1.320 -0.937 C5 H54 3 H54 C6 C3 C 0 1 Y N N 38.096 -44.492 74.871 2.109 0.780 0.259 C6 H54 4 H54 C7 C4 C 0 1 N N N 39.285 -44.412 73.943 0.873 1.326 0.925 C7 H54 5 H54 C8 C5 C 0 1 N N N 39.586 -43.000 73.515 -0.336 0.572 0.435 C8 H54 6 H54 C10 C6 C 0 1 Y N N 41.066 -40.586 72.517 -2.638 -1.083 -0.010 C10 H54 7 H54 C13 C7 C 0 1 Y N N 42.004 -40.536 74.703 -3.889 0.946 0.236 C13 H54 8 H54 C1 C8 C 0 1 N N N 37.512 -44.534 78.622 4.706 -1.891 0.871 C1 H54 9 H54 C2 C9 C 0 1 Y N N 37.254 -44.551 77.135 3.945 -0.757 0.234 C2 H54 10 H54 C3 C10 C 0 1 Y N N 35.970 -44.657 76.628 4.377 -0.221 -0.965 C3 H54 11 H54 C9 C11 C 0 1 Y N N 41.257 -41.210 73.744 -2.694 0.254 0.376 C9 H54 12 H54 C11 C12 C 0 1 Y N N 41.604 -39.330 72.316 -3.783 -1.667 -0.526 C11 H54 13 H54 C12 C13 C 0 1 Y N N 42.316 -38.745 73.324 -4.934 -0.910 -0.641 C12 H54 14 H54 N2 N2 N 0 1 Y N N 42.531 -39.332 74.504 -4.954 0.354 -0.266 N2 H54 15 H54 O1 O1 O 0 1 N N N 38.857 -42.403 72.736 -0.207 -0.320 -0.376 O1 H54 16 H54 C14 C14 C 0 1 Y N N 38.289 -44.465 76.246 2.808 -0.260 0.843 C14 H54 17 H54 H1 H1 H 0 1 N N N 41.251 -43.063 74.648 -1.659 1.557 1.596 H1 H54 18 H54 H2 H2 H 0 1 N N N 34.729 -44.762 74.891 4.017 1.238 -2.485 H2 H54 19 H54 H3 H3 H 0 1 N N N 36.623 -44.640 73.324 1.999 2.132 -1.393 H3 H54 20 H54 H4 H4 H 0 1 N N N 39.075 -45.015 73.047 0.961 1.209 2.005 H4 H54 21 H54 H5 H5 H 0 1 N N N 40.166 -44.819 74.461 0.766 2.383 0.682 H5 H54 22 H54 H6 H6 H 0 1 N N N 40.506 -41.075 71.734 -1.723 -1.649 0.086 H6 H54 23 H54 H7 H7 H 0 1 N N N 42.164 -41.015 75.658 -3.944 1.983 0.532 H7 H54 24 H54 H8 H8 H 0 1 N N N 37.490 -43.496 78.987 5.469 -1.488 1.536 H8 H54 25 H54 H9 H9 H 0 1 N N N 36.735 -45.120 79.135 4.018 -2.514 1.442 H9 H54 26 H54 H10 H10 H 0 1 N N N 38.499 -44.974 78.828 5.181 -2.491 0.094 H10 H54 27 H54 H11 H11 H 0 1 N N N 35.135 -44.721 77.309 5.261 -0.615 -1.445 H11 H54 28 H54 H12 H12 H 0 1 N N N 41.464 -38.818 71.376 -3.776 -2.702 -0.836 H12 H54 29 H54 H13 H13 H 0 1 N N N 42.725 -37.759 73.159 -5.830 -1.361 -1.043 H13 H54 30 H54 H14 H14 H 0 1 N N N 39.295 -44.373 76.628 2.467 -0.682 1.777 H14 H54 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 H54 C11 C10 DOUB Y N 1 H54 C11 C12 SING Y N 2 H54 C10 C9 SING Y N 3 H54 O1 C8 DOUB N N 4 H54 C12 N2 DOUB Y N 5 H54 C8 C7 SING N N 6 H54 C8 N1 SING N N 7 H54 C9 N1 SING N N 8 H54 C9 C13 DOUB Y N 9 H54 C7 C6 SING N N 10 H54 C5 C6 DOUB Y N 11 H54 C5 C4 SING Y N 12 H54 N2 C13 SING Y N 13 H54 C6 C14 SING Y N 14 H54 C4 C3 DOUB Y N 15 H54 C14 C2 DOUB Y N 16 H54 C3 C2 SING Y N 17 H54 C2 C1 SING N N 18 H54 N1 H1 SING N N 19 H54 C4 H2 SING N N 20 H54 C5 H3 SING N N 21 H54 C7 H4 SING N N 22 H54 C7 H5 SING N N 23 H54 C10 H6 SING N N 24 H54 C13 H7 SING N N 25 H54 C1 H8 SING N N 26 H54 C1 H9 SING N N 27 H54 C1 H10 SING N N 28 H54 C3 H11 SING N N 29 H54 C11 H12 SING N N 30 H54 C12 H13 SING N N 31 H54 C14 H14 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 H54 SMILES ACDLabs 12.01 "N(C(Cc1cccc(C)c1)=O)c2cccnc2" H54 InChI InChI 1.03 "InChI=1S/C14H14N2O/c1-11-4-2-5-12(8-11)9-14(17)16-13-6-3-7-15-10-13/h2-8,10H,9H2,1H3,(H,16,17)" H54 InChIKey InChI 1.03 AHPALPGTXJXWGY-UHFFFAOYSA-N H54 SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(CC(=O)Nc2cccnc2)c1" H54 SMILES CACTVS 3.385 "Cc1cccc(CC(=O)Nc2cccnc2)c1" H54 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)CC(=O)Nc2cccnc2" H54 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)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 H54 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(3-methylphenyl)-N-(pyridin-3-yl)acetamide" H54 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(3-methylphenyl)-~{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 H54 "Create component" 2018-06-11 RCSB H54 "Initial release" 2019-03-27 RCSB ##