data_6RX # _chem_comp.id 6RX _chem_comp.name "(5~{S})-1-ethyl-5-(4-methylphenyl)-8,9-dihydro-5~{H}-furo[3,4]pyrido[3,5-~{b}]pyrimidine-2,4,6-trione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-09 _chem_comp.pdbx_modified_date 2017-07-28 _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 339.345 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6RX _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 5KDH _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 6RX C10 C1 C 0 1 N N N 8.554 -6.432 -20.691 -3.210 -1.353 -0.445 C10 6RX 1 6RX C13 C2 C 0 1 N N N 10.249 -5.104 -18.176 -3.730 -0.128 2.496 C13 6RX 2 6RX C21 C3 C 0 1 N N N 6.801 -1.713 -21.289 0.685 1.751 -0.455 C21 6RX 3 6RX C22 C4 C 0 1 N N N 6.261 -0.442 -21.377 1.673 2.727 -0.655 C22 6RX 4 6RX C24 C5 C 0 1 Y N N 7.690 -2.210 -24.693 2.659 -1.128 -0.973 C24 6RX 5 6RX C01 C6 C 0 1 N N N 10.866 -0.654 -26.066 4.503 -2.933 1.783 C01 6RX 6 6RX C02 C7 C 0 1 Y N N 9.876 -1.189 -25.116 3.495 -2.077 1.060 C02 6RX 7 6RX C03 C8 C 0 1 Y N N 10.123 -1.209 -23.736 2.481 -1.457 1.766 C03 6RX 8 6RX C04 C9 C 0 1 Y N N 9.167 -1.720 -22.850 1.561 -0.667 1.103 C04 6RX 9 6RX C05 C10 C 0 1 Y N N 7.924 -2.228 -23.300 1.646 -0.507 -0.267 C05 6RX 10 6RX C06 C11 C 0 1 N N S 6.945 -2.765 -22.299 0.635 0.343 -0.991 C06 6RX 11 6RX C07 C12 C 0 1 N N N 7.463 -4.078 -21.747 -0.746 -0.224 -0.776 C07 6RX 12 6RX C08 C13 C 0 1 N N N 7.658 -5.247 -22.542 -1.098 -1.414 -1.444 C08 6RX 13 6RX N09 N1 N 0 1 N N N 8.181 -6.377 -21.993 -2.320 -1.947 -1.261 N09 6RX 14 6RX N11 N2 N 0 1 N N N 8.402 -5.337 -19.870 -2.901 -0.212 0.197 N11 6RX 15 6RX C12 C14 C 0 1 N N N 8.789 -5.466 -18.476 -3.890 0.417 1.076 C12 6RX 16 6RX O14 O1 O 0 1 N N N 9.041 -7.519 -20.281 -4.308 -1.850 -0.291 O14 6RX 17 6RX O15 O2 O 0 1 N N N 7.341 -5.306 -23.764 -0.298 -1.960 -2.184 O15 6RX 18 6RX C16 C15 C 0 1 N N N 7.878 -4.165 -20.386 -1.663 0.369 0.036 C16 6RX 19 6RX N17 N3 N 0 1 N N N 7.724 -3.056 -19.589 -1.394 1.544 0.709 N17 6RX 20 6RX C18 C16 C 0 1 N N N 7.203 -1.899 -20.030 -0.290 2.259 0.340 C18 6RX 21 6RX C19 C17 C 0 1 N N N 6.916 -0.750 -19.207 0.113 3.665 0.674 C19 6RX 22 6RX O20 O3 O 0 1 N N N 6.398 0.167 -20.178 1.365 3.867 -0.001 O20 6RX 23 6RX O23 O4 O 0 1 N N N 5.718 0.132 -22.365 2.675 2.567 -1.327 O23 6RX 24 6RX C25 C18 C 0 1 Y N N 8.652 -1.699 -25.587 3.584 -1.913 -0.310 C25 6RX 25 6RX H132 H1 H 0 0 N N N 10.446 -5.232 -17.101 -3.883 -1.207 2.491 H132 6RX 26 6RX H131 H2 H 0 0 N N N 10.916 -5.763 -18.752 -2.727 0.095 2.860 H131 6RX 27 6RX H133 H3 H 0 0 N N N 10.433 -4.057 -18.460 -4.466 0.340 3.150 H133 6RX 28 6RX H241 H4 H 0 0 N N N 6.758 -2.595 -25.080 2.726 -1.003 -2.044 H241 6RX 29 6RX H012 H5 H 0 0 N N N 10.688 0.421 -26.215 4.146 -3.962 1.819 H012 6RX 30 6RX H011 H6 H 0 0 N N N 11.879 -0.806 -25.664 5.456 -2.897 1.255 H011 6RX 31 6RX H013 H7 H 0 0 N N N 10.771 -1.178 -27.029 4.636 -2.558 2.798 H013 6RX 32 6RX H031 H8 H 0 0 N N N 11.058 -0.827 -23.353 2.412 -1.585 2.836 H031 6RX 33 6RX H041 H9 H 0 0 N N N 9.384 -1.727 -21.792 0.769 -0.182 1.655 H041 6RX 34 6RX H061 H10 H 0 0 N N N 5.978 -2.940 -22.794 0.863 0.352 -2.057 H061 6RX 35 6RX H091 H11 H 0 0 N N N 8.293 -7.189 -22.566 -2.562 -2.767 -1.721 H091 6RX 36 6RX H121 H12 H 0 0 N N N 8.143 -4.805 -17.879 -4.893 0.195 0.712 H121 6RX 37 6RX H122 H13 H 0 0 N N N 8.626 -6.510 -18.171 -3.737 1.496 1.081 H122 6RX 38 6RX H171 H14 H 0 0 N N N 8.014 -3.113 -18.634 -1.972 1.854 1.423 H171 6RX 39 6RX H191 H15 H 0 0 N N N 7.826 -0.359 -18.729 -0.632 4.371 0.306 H191 6RX 40 6RX H192 H16 H 0 0 N N N 6.168 -0.984 -18.435 0.240 3.777 1.750 H192 6RX 41 6RX H251 H17 H 0 0 N N N 8.447 -1.699 -26.647 4.376 -2.397 -0.862 H251 6RX 42 # 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 6RX C01 C02 SING N N 1 6RX C25 C02 DOUB Y N 2 6RX C25 C24 SING Y N 3 6RX C02 C03 SING Y N 4 6RX C24 C05 DOUB Y N 5 6RX O15 C08 DOUB N N 6 6RX C03 C04 DOUB Y N 7 6RX C05 C04 SING Y N 8 6RX C05 C06 SING N N 9 6RX C08 N09 SING N N 10 6RX C08 C07 SING N N 11 6RX O23 C22 DOUB N N 12 6RX C06 C07 SING N N 13 6RX C06 C21 SING N N 14 6RX N09 C10 SING N N 15 6RX C07 C16 DOUB N N 16 6RX C22 C21 SING N N 17 6RX C22 O20 SING N N 18 6RX C21 C18 DOUB N N 19 6RX C10 O14 DOUB N N 20 6RX C10 N11 SING N N 21 6RX C16 N11 SING N N 22 6RX C16 N17 SING N N 23 6RX O20 C19 SING N N 24 6RX C18 N17 SING N N 25 6RX C18 C19 SING N N 26 6RX N11 C12 SING N N 27 6RX C12 C13 SING N N 28 6RX C13 H132 SING N N 29 6RX C13 H131 SING N N 30 6RX C13 H133 SING N N 31 6RX C24 H241 SING N N 32 6RX C01 H012 SING N N 33 6RX C01 H011 SING N N 34 6RX C01 H013 SING N N 35 6RX C03 H031 SING N N 36 6RX C04 H041 SING N N 37 6RX C06 H061 SING N N 38 6RX N09 H091 SING N N 39 6RX C12 H121 SING N N 40 6RX C12 H122 SING N N 41 6RX N17 H171 SING N N 42 6RX C19 H191 SING N N 43 6RX C19 H192 SING N N 44 6RX C25 H251 SING N N 45 # 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 6RX InChI InChI 1.03 "InChI=1S/C18H17N3O4/c1-3-21-15-14(16(22)20-18(21)24)12(10-6-4-9(2)5-7-10)13-11(19-15)8-25-17(13)23/h4-7,12,19H,3,8H2,1-2H3,(H,20,22,24)/t12-/m1/s1" 6RX InChIKey InChI 1.03 MUOCQMZJLRQTRD-GFCCVEGCSA-N 6RX SMILES_CANONICAL CACTVS 3.385 "CCN1C(=O)NC(=O)C2=C1NC3=C([C@H]2c4ccc(C)cc4)C(=O)OC3" 6RX SMILES CACTVS 3.385 "CCN1C(=O)NC(=O)C2=C1NC3=C([CH]2c4ccc(C)cc4)C(=O)OC3" 6RX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCN1C2=C([C@@H](C3=C(N2)COC3=O)c4ccc(cc4)C)C(=O)NC1=O" 6RX SMILES "OpenEye OEToolkits" 2.0.5 "CCN1C2=C(C(C3=C(N2)COC3=O)c4ccc(cc4)C)C(=O)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 6RX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(5~{S})-1-ethyl-5-(4-methylphenyl)-8,9-dihydro-5~{H}-furo[3,4]pyrido[3,5-~{b}]pyrimidine-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 6RX "Create component" 2016-06-09 RCSB 6RX "Initial release" 2017-08-02 RCSB #