data_HQQ # _chem_comp.id HQQ _chem_comp.name "5-METHYL-5-(4-PHENOXY-PHENYL)-PYRIMIDINE-2,4,6-TRIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-11-08 _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 310.304 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HQQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1G4K _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 HQQ N1 N1 N 0 1 N N N 18.882 30.315 48.130 -1.486 0.867 3.231 N1 HQQ 1 HQQ C2 C2 C 0 1 N N N 18.614 30.680 49.438 -1.586 -0.383 3.693 C2 HQQ 2 HQQ O2 O2 O 0 1 N N N 18.942 30.018 50.460 -2.598 -0.683 4.293 O2 HQQ 3 HQQ N3 N3 N 0 1 N N N 17.700 31.670 49.655 -0.651 -1.329 3.543 N3 HQQ 4 HQQ C4 C4 C 0 1 N N N 17.432 32.642 48.717 0.507 -1.092 2.892 C4 HQQ 5 HQQ O4 O4 O 0 1 N N N 16.405 33.302 48.993 1.345 -1.958 2.764 O4 HQQ 6 HQQ C5 C5 C 0 1 N N N 17.888 32.395 47.263 0.721 0.299 2.326 C5 HQQ 7 HQQ C6 C6 C 0 1 N N N 18.395 30.960 47.032 -0.400 1.294 2.552 C6 HQQ 8 HQQ O6 O6 O 0 1 N N N 18.651 30.621 45.862 -0.324 2.432 2.139 O6 HQQ 9 HQQ C7 C7 C 0 1 N N N 16.722 32.685 46.255 1.998 0.872 2.944 C7 HQQ 10 HQQ C8 C8 C 0 1 Y N N 19.157 33.355 47.281 0.938 0.172 0.840 C8 HQQ 11 HQQ C9 C9 C 0 1 Y N N 20.506 32.821 47.436 1.225 1.295 0.087 C9 HQQ 12 HQQ C10 C10 C 0 1 Y N N 21.615 33.694 47.497 1.425 1.182 -1.275 C10 HQQ 13 HQQ C11 C11 C 0 1 Y N N 21.464 35.091 47.448 1.338 -0.059 -1.887 C11 HQQ 14 HQQ C12 C12 C 0 1 Y N N 20.137 35.646 47.318 1.050 -1.185 -1.128 C12 HQQ 15 HQQ C13 C13 C 0 1 Y N N 19.012 34.780 47.224 0.856 -1.067 0.234 C13 HQQ 16 HQQ O11 O11 O 0 1 N N N 22.613 35.922 47.488 1.535 -0.173 -3.226 O11 HQQ 17 HQQ C14 C14 C 0 1 Y N N 22.402 37.336 47.598 0.308 -0.126 -3.809 C14 HQQ 18 HQQ C15 C15 C 0 1 Y N N 23.079 38.189 46.669 -0.817 0.131 -3.039 C15 HQQ 19 HQQ C16 C16 C 0 1 Y N N 22.854 39.606 46.728 -2.062 0.178 -3.633 C16 HQQ 20 HQQ C17 C17 C 0 1 Y N N 21.948 40.106 47.720 -2.189 -0.030 -4.994 C17 HQQ 21 HQQ C18 C18 C 0 1 Y N N 21.253 39.279 48.634 -1.069 -0.287 -5.764 C18 HQQ 22 HQQ C19 C19 C 0 1 Y N N 21.476 37.870 48.569 0.179 -0.330 -5.175 C19 HQQ 23 HQQ HN1 HN1 H 0 1 N N N 19.484 29.509 47.962 -2.216 1.486 3.387 HN1 HQQ 24 HQQ HN3 HN3 H 0 1 N N N 17.202 31.683 50.545 -0.811 -2.211 3.913 HN3 HQQ 25 HQQ H71 1H7 H 0 1 N N N 17.051 32.506 45.204 1.887 0.920 4.027 H71 HQQ 26 HQQ H72 2H7 H 0 1 N N N 15.806 32.100 46.504 2.843 0.231 2.693 H72 HQQ 27 HQQ H73 3H7 H 0 1 N N N 16.307 33.711 46.388 2.173 1.874 2.551 H73 HQQ 28 HQQ H9 H9 H 0 1 N N N 20.691 31.736 47.508 1.293 2.262 0.563 H9 HQQ 29 HQQ H10 H10 H 0 1 N N N 22.630 33.271 47.585 1.649 2.060 -1.863 H10 HQQ 30 HQQ H12 H12 H 0 1 N N N 19.981 36.737 47.290 0.982 -2.153 -1.602 H12 HQQ 31 HQQ H13 H13 H 0 1 N N N 18.008 35.221 47.104 0.633 -1.943 0.825 H13 HQQ 32 HQQ H15 H15 H 0 1 N N N 23.764 37.760 45.918 -0.718 0.293 -1.976 H15 HQQ 33 HQQ H16 H16 H 0 1 N N N 23.363 40.291 46.030 -2.939 0.378 -3.035 H16 HQQ 34 HQQ H17 H17 H 0 1 N N N 21.775 41.193 47.783 -3.164 0.006 -5.457 H17 HQQ 35 HQQ H18 H18 H 0 1 N N N 20.560 39.717 49.372 -1.171 -0.451 -6.826 H18 HQQ 36 HQQ H19 H19 H 0 1 N N N 20.938 37.200 49.261 1.053 -0.530 -5.777 H19 HQQ 37 # 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 HQQ N1 C2 SING N N 1 HQQ N1 C6 SING N N 2 HQQ N1 HN1 SING N N 3 HQQ C2 O2 DOUB N N 4 HQQ C2 N3 SING N N 5 HQQ N3 C4 SING N N 6 HQQ N3 HN3 SING N N 7 HQQ C4 O4 DOUB N N 8 HQQ C4 C5 SING N N 9 HQQ C5 C6 SING N N 10 HQQ C5 C7 SING N N 11 HQQ C5 C8 SING N N 12 HQQ C6 O6 DOUB N N 13 HQQ C7 H71 SING N N 14 HQQ C7 H72 SING N N 15 HQQ C7 H73 SING N N 16 HQQ C8 C9 DOUB Y N 17 HQQ C8 C13 SING Y N 18 HQQ C9 C10 SING Y N 19 HQQ C9 H9 SING N N 20 HQQ C10 C11 DOUB Y N 21 HQQ C10 H10 SING N N 22 HQQ C11 C12 SING Y N 23 HQQ C11 O11 SING N N 24 HQQ C12 C13 DOUB Y N 25 HQQ C12 H12 SING N N 26 HQQ C13 H13 SING N N 27 HQQ O11 C14 SING N N 28 HQQ C14 C15 DOUB Y N 29 HQQ C14 C19 SING Y N 30 HQQ C15 C16 SING Y N 31 HQQ C15 H15 SING N N 32 HQQ C16 C17 DOUB Y N 33 HQQ C16 H16 SING N N 34 HQQ C17 C18 SING Y N 35 HQQ C17 H17 SING N N 36 HQQ C18 C19 DOUB Y N 37 HQQ C18 H18 SING N N 38 HQQ C19 H19 SING N N 39 # 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 HQQ SMILES ACDLabs 10.04 "O=C1NC(=O)NC(=O)C1(c3ccc(Oc2ccccc2)cc3)C" HQQ SMILES_CANONICAL CACTVS 3.341 "CC1(C(=O)NC(=O)NC1=O)c2ccc(Oc3ccccc3)cc2" HQQ SMILES CACTVS 3.341 "CC1(C(=O)NC(=O)NC1=O)c2ccc(Oc3ccccc3)cc2" HQQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(C(=O)NC(=O)NC1=O)c2ccc(cc2)Oc3ccccc3" HQQ SMILES "OpenEye OEToolkits" 1.5.0 "CC1(C(=O)NC(=O)NC1=O)c2ccc(cc2)Oc3ccccc3" HQQ InChI InChI 1.03 "InChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)" HQQ InChIKey InChI 1.03 RTBMLCLTYAPKIF-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 HQQ "SYSTEMATIC NAME" ACDLabs 10.04 "5-methyl-5-(4-phenoxyphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione" HQQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HQQ "Create component" 2000-11-08 RCSB HQQ "Modify descriptor" 2011-06-04 RCSB #