data_4PX # _chem_comp.id 4PX _chem_comp.name "3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-06 _chem_comp.pdbx_modified_date 2015-08-07 _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 350.371 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4PX _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 4ZO5 _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 4PX N N1 N 0 1 Y N N 5.716 10.008 42.268 3.000 1.629 -0.000 N 4PX 1 4PX C C1 C 0 1 Y N N 4.990 11.545 40.588 2.354 3.897 -0.000 C 4PX 2 4PX O O1 O 0 1 N N N 5.518 11.320 46.790 -0.071 -1.744 0.001 O 4PX 3 4PX C1 C2 C 0 1 Y N N 5.505 10.330 40.989 3.322 2.906 -0.001 C1 4PX 4 4PX C2 C3 C 0 1 Y N N 5.419 10.938 43.190 1.736 1.228 0.001 C2 4PX 5 4PX C3 C4 C 0 1 Y N N 4.908 12.180 42.851 0.699 2.180 0.001 C3 4PX 6 4PX C4 C5 C 0 1 Y N N 4.678 12.493 41.530 1.017 3.541 -0.001 C4 4PX 7 4PX N5 N2 N 0 1 N N N 5.599 10.667 44.570 1.426 -0.116 0.001 N5 4PX 8 4PX C6 C6 C 0 1 N N N 5.312 11.565 45.608 0.152 -0.545 0.001 C6 4PX 9 4PX C7 C7 C 0 1 N N N 4.758 12.881 45.200 -0.931 0.356 0.001 C7 4PX 10 4PX C8 C8 C 0 1 N N N 4.595 13.122 43.906 -0.691 1.717 0.001 C8 4PX 11 4PX C9 C9 C 0 1 Y N N 6.300 9.494 44.931 2.463 -1.056 0.000 C9 4PX 12 4PX C10 C10 C 0 1 Y N N 7.673 9.435 44.792 2.977 -1.526 1.202 C10 4PX 13 4PX C11 C11 C 0 1 Y N N 8.312 8.285 45.200 4.000 -2.454 1.198 C11 4PX 14 4PX C12 C12 C 0 1 Y N N 7.609 7.221 45.732 4.513 -2.915 -0.001 C12 4PX 15 4PX C13 C13 C 0 1 Y N N 6.244 7.280 45.886 4.003 -2.449 -1.199 C13 4PX 16 4PX C14 C14 C 0 1 Y N N 5.606 8.434 45.492 2.976 -1.526 -1.202 C14 4PX 17 4PX N15 N3 N 0 1 N N N 4.372 13.987 45.932 -2.316 0.191 0.001 N15 4PX 18 4PX C16 C15 C 0 1 N N N 3.951 14.931 44.982 -2.881 1.415 0.000 C16 4PX 19 4PX N17 N4 N 0 1 N N N 4.102 14.359 43.735 -1.913 2.351 0.001 N17 4PX 20 4PX O18 O2 O 0 1 N N N 3.512 16.062 45.147 -4.078 1.638 -0.000 O18 4PX 21 4PX C19 C16 C 0 1 N N N 4.315 14.154 47.411 -3.031 -1.087 -0.000 C19 4PX 22 4PX C20 C17 C 0 1 N N N 3.553 15.387 47.881 -4.539 -0.828 -0.001 C20 4PX 23 4PX O21 O3 O 0 1 N N N 4.285 16.580 47.649 -5.237 -2.075 -0.001 O21 4PX 24 4PX C22 C18 C 0 1 N N N 3.494 13.060 48.077 -2.650 -1.884 -1.250 C22 4PX 25 4PX C23 C19 C 0 1 N N N 5.685 14.177 48.061 -2.651 -1.885 1.249 C23 4PX 26 4PX H1 H1 H 0 1 N N N 4.833 11.749 39.539 2.640 4.938 -0.000 H1 4PX 27 4PX H2 H2 H 0 1 N N N 5.750 9.602 40.230 4.364 3.187 -0.001 H2 4PX 28 4PX H3 H3 H 0 1 N N N 4.267 13.450 41.245 0.242 4.293 -0.000 H3 4PX 29 4PX H5 H5 H 0 1 N N N 8.227 10.264 44.377 2.578 -1.166 2.138 H5 4PX 30 4PX H6 H6 H 0 1 N N N 9.385 8.213 45.102 4.400 -2.819 2.132 H6 4PX 31 4PX H7 H7 H 0 1 N N N 8.140 6.329 46.031 5.313 -3.640 -0.001 H7 4PX 32 4PX H8 H8 H 0 1 N N N 5.692 6.450 46.302 4.407 -2.810 -2.133 H8 4PX 33 4PX H9 H9 H 0 1 N N N 4.537 8.515 45.623 2.576 -1.166 -2.138 H9 4PX 34 4PX H10 H10 H 0 1 N N N 2.598 15.444 47.338 -4.811 -0.261 0.890 H10 4PX 35 4PX H11 H11 H 0 1 N N N 3.356 15.294 48.959 -4.810 -0.260 -0.891 H11 4PX 36 4PX H12 H12 H 0 1 N N N 4.260 16.792 46.723 -6.200 -1.987 -0.002 H12 4PX 37 4PX H13 H13 H 0 1 N N N 3.479 13.223 49.165 -1.576 -2.068 -1.249 H13 4PX 38 4PX H14 H14 H 0 1 N N N 2.465 13.086 47.688 -3.182 -2.835 -1.250 H14 4PX 39 4PX H15 H15 H 0 1 N N N 3.944 12.080 47.859 -2.921 -1.316 -2.139 H15 4PX 40 4PX H16 H16 H 0 1 N N N 5.574 14.302 49.148 -2.922 -1.317 2.139 H16 4PX 41 4PX H17 H17 H 0 1 N N N 6.206 13.231 47.853 -3.183 -2.836 1.248 H17 4PX 42 4PX H18 H18 H 0 1 N N N 6.270 15.015 47.654 -1.577 -2.069 1.249 H18 4PX 43 4PX H4 H4 H 0 1 N N N 3.883 14.790 42.859 -2.053 3.311 0.001 H4 4PX 44 # 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 4PX C C1 DOUB Y N 1 4PX C C4 SING Y N 2 4PX C1 N SING Y N 3 4PX C4 C3 DOUB Y N 4 4PX N C2 DOUB Y N 5 4PX C3 C2 SING Y N 6 4PX C3 C8 SING N N 7 4PX C2 N5 SING N N 8 4PX N17 C8 SING N N 9 4PX N17 C16 SING N N 10 4PX C8 C7 DOUB N N 11 4PX N5 C9 SING N N 12 4PX N5 C6 SING N N 13 4PX C10 C9 DOUB Y N 14 4PX C10 C11 SING Y N 15 4PX C9 C14 SING Y N 16 4PX C16 O18 DOUB N N 17 4PX C16 N15 SING N N 18 4PX C11 C12 DOUB Y N 19 4PX C7 C6 SING N N 20 4PX C7 N15 SING N N 21 4PX C14 C13 DOUB Y N 22 4PX C6 O DOUB N N 23 4PX C12 C13 SING Y N 24 4PX N15 C19 SING N N 25 4PX C19 C20 SING N N 26 4PX C19 C23 SING N N 27 4PX C19 C22 SING N N 28 4PX O21 C20 SING N N 29 4PX C H1 SING N N 30 4PX C1 H2 SING N N 31 4PX C4 H3 SING N N 32 4PX C10 H5 SING N N 33 4PX C11 H6 SING N N 34 4PX C12 H7 SING N N 35 4PX C13 H8 SING N N 36 4PX C14 H9 SING N N 37 4PX C20 H10 SING N N 38 4PX C20 H11 SING N N 39 4PX O21 H12 SING N N 40 4PX C22 H13 SING N N 41 4PX C22 H14 SING N N 42 4PX C22 H15 SING N N 43 4PX C23 H16 SING N N 44 4PX C23 H17 SING N N 45 4PX C23 H18 SING N N 46 4PX N17 H4 SING N N 47 # 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 4PX SMILES ACDLabs 12.01 "n3c2N(c1ccccc1)C(=O)C=4N(C(CO)(C)C)C(=O)NC=4c2ccc3" 4PX InChI InChI 1.03 "InChI=1S/C19H18N4O3/c1-19(2,11-24)23-15-14(21-18(23)26)13-9-6-10-20-16(13)22(17(15)25)12-7-4-3-5-8-12/h3-10,24H,11H2,1-2H3,(H,21,26)" 4PX InChIKey InChI 1.03 ZQRNBXXBVMUYDO-UHFFFAOYSA-N 4PX SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO)N1C(=O)NC2=C1C(=O)N(c3ccccc3)c4ncccc24" 4PX SMILES CACTVS 3.385 "CC(C)(CO)N1C(=O)NC2=C1C(=O)N(c3ccccc3)c4ncccc24" 4PX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(CO)N1C2=C(c3cccnc3N(C2=O)c4ccccc4)NC1=O" 4PX SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(CO)N1C2=C(c3cccnc3N(C2=O)c4ccccc4)NC1=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 4PX "SYSTEMATIC NAME" ACDLabs 12.01 "3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione" 4PX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(2-methyl-1-oxidanyl-propan-2-yl)-5-phenyl-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4PX "Create component" 2015-05-06 RCSB 4PX "Initial release" 2015-08-12 RCSB #