data_43J # _chem_comp.id 43J _chem_comp.name "2-(biphenyl-3-yl)-5-hydroxy-3-methylpyrimidin-4(3H)-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 2015-01-26 _chem_comp.pdbx_modified_date 2015-04-10 _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 43J _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 4XUE _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 43J C12 C1 C 0 1 Y N N 6.332 -1.465 -32.588 0.257 2.091 -0.629 C12 43J 1 43J C13 C2 C 0 1 Y N N 3.771 -0.365 -29.265 -3.323 -0.124 0.039 C13 43J 2 43J C18 C3 C 0 1 Y N N 2.814 -1.261 -28.781 -4.557 0.522 -0.006 C18 43J 3 43J C14 C4 C 0 1 Y N N 3.875 0.880 -28.639 -3.268 -1.491 0.300 C14 43J 4 43J C15 C5 C 0 1 Y N N 3.042 1.206 -27.568 -4.434 -2.198 0.513 C15 43J 5 43J C16 C6 C 0 1 Y N N 2.087 0.297 -27.094 -5.656 -1.552 0.467 C16 43J 6 43J C11 C7 C 0 1 Y N N 6.868 -0.901 -31.428 -0.969 2.723 -0.683 C11 43J 7 43J C9 C8 C 0 1 Y N N 4.661 -0.739 -30.412 -2.073 0.641 -0.196 C9 43J 8 43J C1 C9 C 0 1 N N N 3.225 -3.482 -36.001 4.030 -1.220 -0.216 C1 43J 9 43J C6 C10 C 0 1 Y N N 4.958 -1.660 -32.646 0.329 0.723 -0.357 C6 43J 10 43J C4 C11 C 0 1 N N N 4.317 -2.270 -33.844 1.641 0.046 -0.299 C4 43J 11 43J N N1 N 0 1 N N N 4.794 -3.485 -34.195 1.813 -1.085 -0.947 N 43J 12 43J C C12 C 0 1 N N N 4.233 -4.075 -35.266 2.979 -1.730 -0.924 C 43J 13 43J C2 C13 C 0 1 N N N 2.761 -2.227 -35.619 3.854 -0.004 0.484 C2 43J 14 43J N3 N2 N 0 1 N N N 3.334 -1.625 -34.535 2.651 0.608 0.426 N3 43J 15 43J O O1 O 0 1 N N N 1.784 -1.733 -36.372 4.770 0.483 1.127 O 43J 16 43J O5 O2 O 0 1 N N N 2.675 -4.067 -37.070 5.223 -1.873 -0.180 O5 43J 17 43J C7 C14 C 0 1 N N N 2.844 -0.291 -34.165 2.433 1.869 1.138 C7 43J 18 43J C8 C15 C 0 1 Y N N 4.140 -1.312 -31.572 -0.842 -0.003 -0.140 C8 43J 19 43J C10 C16 C 0 1 Y N N 6.037 -0.549 -30.360 -2.131 2.009 -0.463 C10 43J 20 43J C17 C17 C 0 1 Y N N 1.972 -0.950 -27.705 -5.717 -0.194 0.208 C17 43J 21 43J H1 H1 H 0 1 N N N 6.968 -1.742 -33.416 1.162 2.654 -0.802 H1 43J 22 43J H2 H2 H 0 1 N N N 2.720 -2.228 -29.253 -4.605 1.582 -0.208 H2 43J 23 43J H3 H3 H 0 1 N N N 4.606 1.595 -28.987 -2.314 -1.997 0.336 H3 43J 24 43J H4 H4 H 0 1 N N N 3.135 2.174 -27.097 -4.392 -3.258 0.715 H4 43J 25 43J H5 H5 H 0 1 N N N 1.447 0.560 -26.265 -6.566 -2.109 0.634 H5 43J 26 43J H6 H6 H 0 1 N N N 7.933 -0.735 -31.355 -1.020 3.780 -0.898 H6 43J 27 43J H7 H7 H 0 1 N N N 4.585 -5.052 -35.563 3.093 -2.658 -1.465 H7 43J 28 43J H8 H8 H 0 1 N N N 2.002 -3.501 -37.430 5.238 -2.693 -0.692 H8 43J 29 43J H9 H9 H 0 1 N N N 3.391 0.069 -33.281 3.313 2.106 1.736 H9 43J 30 43J H10 H10 H 0 1 N N N 3.004 0.404 -35.003 2.257 2.668 0.417 H10 43J 31 43J H11 H11 H 0 1 N N N 1.770 -0.346 -33.934 1.566 1.772 1.791 H11 43J 32 43J H12 H12 H 0 1 N N N 3.077 -1.490 -31.640 -0.793 -1.061 0.071 H12 43J 33 43J H13 H13 H 0 1 N N N 6.475 -0.118 -29.472 -3.087 2.509 -0.507 H13 43J 34 43J H14 H14 H 0 1 N N N 1.244 -1.667 -27.354 -6.673 0.306 0.173 H14 43J 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 43J O5 C1 SING N N 1 43J O C2 DOUB N N 2 43J C1 C2 SING N N 3 43J C1 C DOUB N N 4 43J C2 N3 SING N N 5 43J C N SING N N 6 43J N3 C7 SING N N 7 43J N3 C4 SING N N 8 43J N C4 DOUB N N 9 43J C4 C6 SING N N 10 43J C6 C12 DOUB Y N 11 43J C6 C8 SING Y N 12 43J C12 C11 SING Y N 13 43J C8 C9 DOUB Y N 14 43J C11 C10 DOUB Y N 15 43J C9 C10 SING Y N 16 43J C9 C13 SING N N 17 43J C13 C18 DOUB Y N 18 43J C13 C14 SING Y N 19 43J C18 C17 SING Y N 20 43J C14 C15 DOUB Y N 21 43J C17 C16 DOUB Y N 22 43J C15 C16 SING Y N 23 43J C12 H1 SING N N 24 43J C18 H2 SING N N 25 43J C14 H3 SING N N 26 43J C15 H4 SING N N 27 43J C16 H5 SING N N 28 43J C11 H6 SING N N 29 43J C H7 SING N N 30 43J O5 H8 SING N N 31 43J C7 H9 SING N N 32 43J C7 H10 SING N N 33 43J C7 H11 SING N N 34 43J C8 H12 SING N N 35 43J C10 H13 SING N N 36 43J C17 H14 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 43J SMILES ACDLabs 12.01 "O=C3C(O)=CN=C(c2cccc(c1ccccc1)c2)N3C" 43J InChI InChI 1.03 "InChI=1S/C17H14N2O2/c1-19-16(18-11-15(20)17(19)21)14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-11,20H,1H3" 43J InChIKey InChI 1.03 XFQLJHLLJPLAPL-UHFFFAOYSA-N 43J SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)C(=CN=C1c2cccc(c2)c3ccccc3)O" 43J SMILES CACTVS 3.385 "CN1C(=O)C(=CN=C1c2cccc(c2)c3ccccc3)O" 43J SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1C(=NC=C(C1=O)O)c2cccc(c2)c3ccccc3" 43J SMILES "OpenEye OEToolkits" 1.9.2 "CN1C(=NC=C(C1=O)O)c2cccc(c2)c3ccccc3" # 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 43J "SYSTEMATIC NAME" ACDLabs 12.01 "2-(biphenyl-3-yl)-5-hydroxy-3-methylpyrimidin-4(3H)-one" 43J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-methyl-5-oxidanyl-2-(3-phenylphenyl)pyrimidin-4-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 43J "Create component" 2015-01-26 RCSB 43J "Initial release" 2015-04-15 RCSB #