data_EUN # _chem_comp.id EUN _chem_comp.name "2,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-19 _chem_comp.pdbx_modified_date 2018-05-18 _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 301.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EUN _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 6GIP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 EUN C21 C1 C 0 1 N N N -42.762 7.116 -12.447 0.061 1.110 -1.386 C21 EUN 1 EUN C20 C2 C 0 1 Y N N -41.944 5.844 -12.465 -0.558 0.058 -0.502 C20 EUN 2 EUN C10 C3 C 0 1 Y N N -40.100 6.961 -11.287 1.687 -0.967 -0.206 C10 EUN 3 EUN C11 C4 C 0 1 Y N N -38.979 7.515 -11.883 2.266 -2.012 -0.916 C11 EUN 4 EUN C12 C5 C 0 1 Y N N -38.382 8.664 -11.348 3.634 -2.005 -1.156 C12 EUN 5 EUN C14 C6 C 0 1 Y N N -40.037 8.718 -9.637 3.920 0.003 -0.040 C14 EUN 6 EUN C15 C7 C 0 1 Y N N -40.552 9.369 -8.483 4.765 1.034 0.408 C15 EUN 7 EUN C16 C8 C 0 1 Y N N -41.673 8.868 -7.835 4.242 2.078 1.108 C16 EUN 8 EUN C19 C9 C 0 1 Y N N -40.635 7.594 -10.117 2.536 0.074 0.248 C19 EUN 9 EUN C17 C10 C 0 1 Y N N -42.289 7.721 -8.325 2.879 2.145 1.388 C17 EUN 10 EUN C18 C11 C 0 1 Y N N -41.782 7.084 -9.459 2.032 1.164 0.969 C18 EUN 11 EUN C01 C12 C 0 1 N N N -43.854 0.919 -14.918 -6.069 -0.005 0.608 C01 EUN 12 EUN C02 C13 C 0 1 N N N -43.429 2.225 -14.303 -4.594 0.030 0.298 C02 EUN 13 EUN C04 C14 C 0 1 N N N -43.841 4.589 -13.737 -2.813 1.093 -0.818 C04 EUN 14 EUN C05 C15 C 0 1 Y N N -42.474 4.659 -13.083 -1.924 0.070 -0.246 C05 EUN 15 EUN C06 C16 C 0 1 Y N N -41.705 3.535 -13.085 -2.499 -0.920 0.584 C06 EUN 16 EUN C07 C17 C 0 1 Y N N -40.417 3.537 -12.493 -1.684 -1.908 1.144 C07 EUN 17 EUN C08 C18 C 0 1 Y N N -39.902 4.673 -11.911 -0.344 -1.912 0.889 C08 EUN 18 EUN C09 C19 C 0 1 Y N N -40.659 5.828 -11.878 0.232 -0.939 0.062 C09 EUN 19 EUN N03 N1 N 0 1 N N N -44.268 3.380 -14.323 -4.129 1.018 -0.509 N03 EUN 20 EUN N13 N2 N 0 1 Y N N -38.911 9.240 -10.252 4.407 -1.034 -0.729 N13 EUN 21 EUN N22 N3 N 0 1 N N N -42.150 2.290 -13.687 -3.834 -0.887 0.817 N22 EUN 22 EUN O23 O1 O 0 1 N N N -44.577 5.560 -13.759 -2.383 1.973 -1.541 O23 EUN 23 EUN H213 H1 H 0 0 N N N -43.380 7.142 -11.537 0.047 0.769 -2.421 H213 EUN 24 EUN H211 H2 H 0 0 N N N -42.088 7.985 -12.458 -0.508 2.036 -1.301 H211 EUN 25 EUN H212 H3 H 0 0 N N N -43.413 7.146 -13.333 1.091 1.286 -1.076 H212 EUN 26 EUN H111 H4 H 0 0 N N N -38.562 7.057 -12.768 1.655 -2.825 -1.280 H111 EUN 27 EUN H121 H5 H 0 0 N N N -37.502 9.085 -11.812 4.074 -2.822 -1.708 H121 EUN 28 EUN H151 H6 H 0 0 N N N -40.068 10.259 -8.108 5.824 0.997 0.199 H151 EUN 29 EUN H161 H7 H 0 0 N N N -42.063 9.364 -6.959 4.895 2.868 1.451 H161 EUN 30 EUN H171 H8 H 0 0 N N N -43.161 7.323 -7.827 2.490 2.985 1.945 H171 EUN 31 EUN H181 H9 H 0 0 N N N -42.267 6.196 -9.838 0.977 1.226 1.193 H181 EUN 32 EUN H013 H10 H 0 0 N N N -43.056 0.174 -14.785 -6.282 -0.850 1.263 H013 EUN 33 EUN H011 H11 H 0 0 N N N -44.772 0.564 -14.427 -6.358 0.921 1.104 H011 EUN 34 EUN H012 H12 H 0 0 N N N -44.044 1.064 -15.992 -6.632 -0.113 -0.319 H012 EUN 35 EUN H071 H13 H 0 0 N N N -39.829 2.631 -12.499 -2.115 -2.667 1.780 H071 EUN 36 EUN H081 H14 H 0 0 N N N -38.911 4.661 -11.482 0.279 -2.678 1.325 H081 EUN 37 EUN H031 H15 H 0 0 N N N -45.168 3.331 -14.757 -4.746 1.675 -0.868 H031 EUN 38 # 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 EUN C01 C02 SING N N 1 EUN N03 C02 SING N N 2 EUN N03 C04 SING N N 3 EUN C02 N22 DOUB N N 4 EUN O23 C04 DOUB N N 5 EUN C04 C05 SING N N 6 EUN N22 C06 SING N N 7 EUN C06 C05 DOUB Y N 8 EUN C06 C07 SING Y N 9 EUN C05 C20 SING Y N 10 EUN C07 C08 DOUB Y N 11 EUN C20 C21 SING N N 12 EUN C20 C09 DOUB Y N 13 EUN C08 C09 SING Y N 14 EUN C11 C12 DOUB Y N 15 EUN C11 C10 SING Y N 16 EUN C09 C10 SING N N 17 EUN C12 N13 SING Y N 18 EUN C10 C19 DOUB Y N 19 EUN N13 C14 DOUB Y N 20 EUN C19 C14 SING Y N 21 EUN C19 C18 SING Y N 22 EUN C14 C15 SING Y N 23 EUN C18 C17 DOUB Y N 24 EUN C15 C16 DOUB Y N 25 EUN C17 C16 SING Y N 26 EUN C21 H213 SING N N 27 EUN C21 H211 SING N N 28 EUN C21 H212 SING N N 29 EUN C11 H111 SING N N 30 EUN C12 H121 SING N N 31 EUN C15 H151 SING N N 32 EUN C16 H161 SING N N 33 EUN C17 H171 SING N N 34 EUN C18 H181 SING N N 35 EUN C01 H013 SING N N 36 EUN C01 H011 SING N N 37 EUN C01 H012 SING N N 38 EUN C07 H071 SING N N 39 EUN C08 H081 SING N N 40 EUN N03 H031 SING N N 41 # 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 EUN InChI InChI 1.03 "InChI=1S/C19H15N3O/c1-11-13(7-8-17-18(11)19(23)22-12(2)21-17)14-9-10-20-16-6-4-3-5-15(14)16/h3-10H,1-2H3,(H,21,22,23)" EUN InChIKey InChI 1.03 CNEUJSQUCXSRDD-UHFFFAOYSA-N EUN SMILES_CANONICAL CACTVS 3.385 "CC1=Nc2ccc(c(C)c2C(=O)N1)c3ccnc4ccccc34" EUN SMILES CACTVS 3.385 "CC1=Nc2ccc(c(C)c2C(=O)N1)c3ccnc4ccccc34" EUN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(ccc2c1C(=O)NC(=N2)C)c3ccnc4c3cccc4" EUN SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(ccc2c1C(=O)NC(=N2)C)c3ccnc4c3cccc4" # 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 EUN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-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 EUN "Create component" 2018-04-19 RCSB EUN "Other modification" 2018-05-15 EBI EUN "Initial release" 2018-05-23 RCSB #