data_55E # _chem_comp.id 55E _chem_comp.name "4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 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 2008-06-09 _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 278.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 55E _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 3DCV _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 55E O3 O3 O 0 1 N N N 15.687 33.560 -0.366 0.842 -3.611 0.008 O3 55E 1 55E C2 C2 C 0 1 N N N 16.322 34.324 0.392 0.788 -2.394 0.004 C2 55E 2 55E N4 N4 N 0 1 N N N 17.249 35.147 -0.140 -0.425 -1.828 -0.000 N4 55E 3 55E C5 C5 C 0 1 N N N 17.963 35.979 0.645 -0.585 -0.525 -0.004 C5 55E 4 55E C6 C6 C 0 1 Y N N 18.947 36.903 0.037 -1.922 0.078 -0.008 C6 55E 5 55E C21 C21 C 0 1 Y N N 19.762 37.701 0.827 -3.062 -0.738 -0.007 C21 55E 6 55E C19 C19 C 0 1 Y N N 20.652 38.590 0.231 -4.304 -0.171 -0.010 C19 55E 7 55E C20 C20 C 0 1 N N N 21.554 39.446 1.083 -5.531 -1.047 -0.008 C20 55E 8 55E C17 C17 C 0 1 Y N N 20.710 38.686 -1.150 -4.440 1.214 -0.014 C17 55E 9 55E O18 O18 O 0 1 N N N 21.576 39.548 -1.755 -5.676 1.771 -0.016 O18 55E 10 55E C16 C16 C 0 1 Y N N 19.877 37.900 -1.937 -3.312 2.028 -0.014 C16 55E 11 55E C15 C15 C 0 1 Y N N 18.991 37.013 -1.345 -2.065 1.472 -0.006 C15 55E 12 55E C7 C7 C 0 1 N N N 17.725 36.013 2.004 0.666 0.332 -0.005 C7 55E 13 55E C8 C8 C 0 1 N N N 16.773 35.156 2.542 1.988 -0.412 -0.000 C8 55E 14 55E N1 N1 N 0 1 N N N 16.082 34.326 1.725 1.944 -1.722 0.009 N1 55E 15 55E C9 C9 C 0 1 Y N N 16.520 35.189 4.012 3.269 0.309 -0.000 C9 55E 16 55E C14 C14 C 0 1 Y N N 17.544 34.921 4.916 3.289 1.709 0.002 C14 55E 17 55E C13 C13 C 0 1 Y N N 17.289 34.968 6.288 4.495 2.376 0.002 C13 55E 18 55E C12 C12 C 0 1 Y N N 16.019 35.293 6.763 5.684 1.667 -0.000 C12 55E 19 55E C11 C11 C 0 1 Y N N 14.998 35.567 5.857 5.673 0.283 -0.002 C11 55E 20 55E C10 C10 C 0 1 Y N N 15.251 35.520 4.486 4.476 -0.401 0.004 C10 55E 21 55E H21 H21 H 0 1 N N N 19.706 37.632 1.903 -2.958 -1.813 -0.004 H21 55E 22 55E H20 H20 H 0 1 N N N 22.486 39.655 0.537 -5.827 -1.255 1.020 H20 55E 23 55E H20A H20A H 0 0 N N N 21.046 40.393 1.317 -6.343 -0.535 -0.524 H20A 55E 24 55E H20B H20B H 0 0 N N N 21.788 38.915 2.017 -5.309 -1.984 -0.519 H20B 55E 25 55E HO18 HO18 H 0 0 N N N 21.265 39.748 -2.630 -6.036 1.936 0.866 HO18 55E 26 55E H16 H16 H 0 1 N N N 19.920 37.980 -3.013 -3.424 3.102 -0.017 H16 55E 27 55E H15 H15 H 0 1 N N N 18.337 36.410 -1.958 -1.190 2.105 -0.006 H15 55E 28 55E H7 H7 H 0 1 N N N 18.679 35.765 2.493 0.639 0.971 -0.887 H7 55E 29 55E H7A H7A H 0 1 N N N 17.315 37.018 2.181 0.636 0.976 0.874 H7A 55E 30 55E H14 H14 H 0 1 N N N 18.533 34.677 4.557 2.363 2.263 0.002 H14 55E 31 55E H13 H13 H 0 1 N N N 18.083 34.751 6.988 4.512 3.456 0.002 H13 55E 32 55E H12 H12 H 0 1 N N N 15.829 35.332 7.825 6.625 2.197 -0.000 H12 55E 33 55E H11 H11 H 0 1 N N N 14.010 35.816 6.216 6.605 -0.263 -0.003 H11 55E 34 55E H10 H10 H 0 1 N N N 14.458 35.742 3.787 4.469 -1.481 0.008 H10 55E 35 # 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 55E O3 C2 DOUB N N 1 55E N4 C2 SING N N 2 55E C2 N1 SING N N 3 55E N4 C5 DOUB N N 4 55E C6 C5 SING N N 5 55E C5 C7 SING N N 6 55E C15 C6 DOUB Y N 7 55E C6 C21 SING Y N 8 55E C19 C21 DOUB Y N 9 55E C21 H21 SING N N 10 55E C17 C19 SING Y N 11 55E C19 C20 SING N N 12 55E C20 H20 SING N N 13 55E C20 H20A SING N N 14 55E C20 H20B SING N N 15 55E C16 C17 DOUB Y N 16 55E O18 C17 SING N N 17 55E O18 HO18 SING N N 18 55E C16 C15 SING Y N 19 55E C16 H16 SING N N 20 55E C15 H15 SING N N 21 55E C7 C8 SING N N 22 55E C7 H7 SING N N 23 55E C7 H7A SING N N 24 55E N1 C8 DOUB N N 25 55E C8 C9 SING N N 26 55E C9 C10 DOUB Y N 27 55E C9 C14 SING Y N 28 55E C14 C13 DOUB Y N 29 55E C14 H14 SING N N 30 55E C13 C12 SING Y N 31 55E C13 H13 SING N N 32 55E C11 C12 DOUB Y N 33 55E C12 H12 SING N N 34 55E C10 C11 SING Y N 35 55E C11 H11 SING N N 36 55E C10 H10 SING N N 37 # 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 55E SMILES ACDLabs 10.04 "O=C2N=C(c1ccccc1)CC(=N2)c3ccc(O)c(c3)C" 55E SMILES_CANONICAL CACTVS 3.341 "Cc1cc(ccc1O)C2=NC(=O)N=C(C2)c3ccccc3" 55E SMILES CACTVS 3.341 "Cc1cc(ccc1O)C2=NC(=O)N=C(C2)c3ccccc3" 55E SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(ccc1O)C2=NC(=O)N=C(C2)c3ccccc3" 55E SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(ccc1O)C2=NC(=O)N=C(C2)c3ccccc3" 55E InChI InChI 1.03 "InChI=1S/C17H14N2O2/c1-11-9-13(7-8-16(11)20)15-10-14(18-17(21)19-15)12-5-3-2-4-6-12/h2-9,20H,10H2,1H3" 55E InChIKey InChI 1.03 AZXKZZMGLACNIJ-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 55E "SYSTEMATIC NAME" ACDLabs 10.04 "4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5H)-one" 55E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(4-hydroxy-3-methyl-phenyl)-6-phenyl-5H-pyrimidin-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 55E "Create component" 2008-06-09 RCSB 55E "Modify aromatic_flag" 2011-06-04 RCSB 55E "Modify descriptor" 2011-06-04 RCSB #