data_1ER # _chem_comp.id 1ER _chem_comp.name "3-(3-tert-butylphenyl)pyridin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-07 _chem_comp.pdbx_modified_date 2013-06-28 _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 227.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1ER _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 4IH7 _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 1ER O O O 0 1 N N N -10.733 6.085 9.946 -2.287 -1.427 1.395 O 1ER 1 1ER C13 C13 C 0 1 N N N -11.232 6.876 10.752 -2.628 -0.502 0.676 C13 1ER 2 1ER N N N 0 1 N N N -12.329 6.477 11.513 -3.878 -0.008 0.760 N 1ER 3 1ER C12 C12 C 0 1 N N N -12.965 7.255 12.433 -4.277 1.020 -0.031 C12 1ER 4 1ER C11 C11 C 0 1 N N N -12.553 8.525 12.669 -3.431 1.582 -0.928 C11 1ER 5 1ER C10 C10 C 0 1 N N N -11.454 9.031 11.939 -2.122 1.105 -1.052 C10 1ER 6 1ER C9 C9 C 0 1 N N N -10.794 8.262 11.007 -1.708 0.058 -0.243 C9 1ER 7 1ER C8 C8 C 0 1 Y N N -9.651 8.813 10.228 -0.328 -0.470 -0.343 C8 1ER 8 1ER C7 C7 C 0 1 Y N N -9.577 8.645 8.845 -0.106 -1.771 -0.793 C7 1ER 9 1ER C6 C6 C 0 1 Y N N -8.497 9.147 8.135 1.182 -2.255 -0.890 C6 1ER 10 1ER C5 C5 C 0 1 Y N N -7.485 9.829 8.796 2.253 -1.452 -0.540 C5 1ER 11 1ER C14 C14 C 0 1 Y N N -8.633 9.511 10.878 0.757 0.335 0.007 C14 1ER 12 1ER C4 C4 C 0 1 Y N N -7.540 10.028 10.175 2.040 -0.160 -0.093 C4 1ER 13 1ER C1 C1 C 0 1 N N N -6.406 10.763 10.908 3.213 0.708 0.285 C1 1ER 14 1ER C3 C3 C 0 1 N N N -6.903 11.418 12.204 3.228 1.958 -0.597 C3 1ER 15 1ER C2 C2 C 0 1 N N N -5.812 11.886 10.041 3.089 1.121 1.753 C2 1ER 16 1ER C C C 0 1 N N N -5.288 9.769 11.281 4.512 -0.074 0.083 C 1ER 17 1ER H1 H1 H 0 1 N N N -13.806 6.856 12.980 -5.285 1.397 0.056 H1 1ER 18 1ER H2 H2 H 0 1 N N N -13.056 9.139 13.402 -3.769 2.399 -1.548 H2 1ER 19 1ER H3 H3 H 0 1 N N N -11.124 10.044 12.116 -1.443 1.548 -1.766 H3 1ER 20 1ER H5 H5 H 0 1 N N N -10.365 8.121 8.325 -0.942 -2.398 -1.066 H5 1ER 21 1ER H6 H6 H 0 1 N N N -8.443 9.007 7.065 1.355 -3.263 -1.238 H6 1ER 22 1ER H7 H7 H 0 1 N N N -6.644 10.210 8.235 3.260 -1.836 -0.617 H7 1ER 23 1ER H8 H8 H 0 1 N N N -8.690 9.655 11.947 0.592 1.345 0.352 H8 1ER 24 1ER H9 H9 H 0 1 N N N -7.339 10.650 12.860 2.302 2.515 -0.454 H9 1ER 25 1ER H10 H10 H 0 1 N N N -6.059 11.902 12.717 4.076 2.585 -0.324 H10 1ER 26 1ER H11 H11 H 0 1 N N N -7.667 12.172 11.964 3.316 1.663 -1.643 H11 1ER 27 1ER H12 H12 H 0 1 N N N -5.006 12.390 10.594 3.078 0.230 2.382 H12 1ER 28 1ER H13 H13 H 0 1 N N N -5.407 11.457 9.113 3.937 1.749 2.026 H13 1ER 29 1ER H14 H14 H 0 1 N N N -6.599 12.615 9.796 2.163 1.678 1.897 H14 1ER 30 1ER H15 H15 H 0 1 N N N -5.706 8.962 11.902 4.601 -0.369 -0.962 H15 1ER 31 1ER H16 H16 H 0 1 N N N -4.858 9.340 10.364 5.360 0.553 0.357 H16 1ER 32 1ER H17 H17 H 0 1 N N N -4.503 10.295 11.844 4.502 -0.965 0.712 H17 1ER 33 1ER H4 H4 H 0 1 N N N -12.676 5.549 11.373 -4.503 -0.393 1.394 H4 1ER 34 # 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 1ER C6 C5 DOUB Y N 1 1ER C6 C7 SING Y N 2 1ER C5 C4 SING Y N 3 1ER C7 C8 DOUB Y N 4 1ER O C13 DOUB N N 5 1ER C2 C1 SING N N 6 1ER C4 C14 DOUB Y N 7 1ER C4 C1 SING N N 8 1ER C8 C14 SING Y N 9 1ER C8 C9 SING N N 10 1ER C13 C9 SING N N 11 1ER C13 N SING N N 12 1ER C1 C SING N N 13 1ER C1 C3 SING N N 14 1ER C9 C10 DOUB N N 15 1ER N C12 SING N N 16 1ER C10 C11 SING N N 17 1ER C12 C11 DOUB N N 18 1ER C12 H1 SING N N 19 1ER C11 H2 SING N N 20 1ER C10 H3 SING N N 21 1ER C7 H5 SING N N 22 1ER C6 H6 SING N N 23 1ER C5 H7 SING N N 24 1ER C14 H8 SING N N 25 1ER C3 H9 SING N N 26 1ER C3 H10 SING N N 27 1ER C3 H11 SING N N 28 1ER C2 H12 SING N N 29 1ER C2 H13 SING N N 30 1ER C2 H14 SING N N 31 1ER C H15 SING N N 32 1ER C H16 SING N N 33 1ER C H17 SING N N 34 1ER N H4 SING N N 35 # 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 1ER SMILES ACDLabs 12.01 "O=C2C(c1cc(ccc1)C(C)(C)C)=CC=CN2" 1ER InChI InChI 1.03 "InChI=1S/C15H17NO/c1-15(2,3)12-7-4-6-11(10-12)13-8-5-9-16-14(13)17/h4-10H,1-3H3,(H,16,17)" 1ER InChIKey InChI 1.03 OCDNGTPNEHVSMA-UHFFFAOYSA-N 1ER SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)c1cccc(c1)C2=CC=CNC2=O" 1ER SMILES CACTVS 3.370 "CC(C)(C)c1cccc(c1)C2=CC=CNC2=O" 1ER SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cccc(c1)C2=CC=CNC2=O" 1ER SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cccc(c1)C2=CC=CNC2=O" # 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 1ER "SYSTEMATIC NAME" ACDLabs 12.01 "3-(3-tert-butylphenyl)pyridin-2(1H)-one" 1ER "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(3-tert-butylphenyl)-1H-pyridin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1ER "Create component" 2013-01-07 RCSB 1ER "Initial release" 2013-07-03 RCSB #