data_88U # _chem_comp.id 88U _chem_comp.name "N-(4-methoxyphenyl)-N,2-dimethyl-quinazolin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-18 _chem_comp.pdbx_modified_date 2018-04-13 _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 279.336 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 88U _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 5XKF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 88U C21 C1 C 0 1 Y N N 14.448 323.554 -18.150 -2.486 0.243 1.377 C21 88U 1 88U C15 C2 C 0 1 Y N N 10.916 325.017 -23.319 3.757 1.606 0.737 C15 88U 2 88U C14 C3 C 0 1 Y N N 12.266 325.360 -23.162 3.025 0.444 0.459 C14 88U 3 88U N13 N1 N 0 1 Y N N 13.129 325.349 -24.324 3.428 -0.766 0.874 N13 88U 4 88U C12 C4 C 0 1 N N N 15.288 325.652 -25.392 3.213 -3.172 1.085 C12 88U 5 88U C11 C5 C 0 1 Y N N 14.407 325.665 -24.212 2.719 -1.835 0.596 C11 88U 6 88U C08 C6 C 0 1 N N N 15.852 327.422 -20.615 -0.061 -0.848 -2.712 C08 88U 7 88U C06 C7 C 0 1 Y N N 14.651 325.662 -19.333 -1.288 -0.359 -0.611 C06 88U 8 88U C09 C8 C 0 1 Y N N 14.218 326.062 -21.772 1.101 -0.646 -0.549 C09 88U 9 88U C05 C9 C 0 1 Y N N 14.462 326.342 -18.133 -2.486 -0.446 -1.308 C05 88U 10 88U C04 C10 C 0 1 Y N N 14.276 325.643 -16.951 -3.680 -0.194 -0.662 C04 88U 11 88U C03 C11 C 0 1 Y N N 14.260 324.238 -16.960 -3.682 0.156 0.680 C03 88U 12 88U C01 C12 C 0 1 N N N 13.566 322.233 -15.750 -6.051 0.305 0.536 C01 88U 13 88U O02 O1 O 0 1 N N N 14.068 323.558 -15.701 -4.858 0.413 1.314 O02 88U 14 88U N07 N2 N 0 1 N N N 14.845 326.430 -20.577 -0.077 -0.614 -1.266 N07 88U 15 88U N10 N3 N 0 1 Y N N 14.955 326.023 -22.911 1.590 -1.791 -0.092 N10 88U 16 88U C16 C13 C 0 1 Y N N 10.017 325.017 -22.180 3.301 2.811 0.292 C16 88U 17 88U C17 C14 C 0 1 Y N N 10.498 325.362 -20.920 2.119 2.907 -0.436 C17 88U 18 88U C18 C15 C 0 1 Y N N 11.867 325.716 -20.748 1.382 1.796 -0.725 C18 88U 19 88U C19 C16 C 0 1 Y N N 12.778 325.715 -21.876 1.822 0.544 -0.282 C19 88U 20 88U C20 C17 C 0 1 Y N N 14.647 324.271 -19.348 -1.291 -0.014 0.734 C20 88U 21 88U H1 H1 H 0 1 N N N 14.442 322.474 -18.160 -2.488 0.516 2.422 H1 88U 22 88U H2 H2 H 0 1 N N N 10.542 324.750 -24.296 4.674 1.548 1.304 H2 88U 23 88U H3 H3 H 0 1 N N N 14.709 325.355 -26.279 2.804 -3.371 2.075 H3 88U 24 88U H4 H4 H 0 1 N N N 15.708 326.657 -25.547 2.890 -3.952 0.395 H4 88U 25 88U H5 H5 H 0 1 N N N 16.106 324.934 -25.231 4.301 -3.161 1.136 H5 88U 26 88U H6 H6 H 0 1 N N N 16.239 327.592 -19.599 -0.108 -1.919 -2.908 H6 88U 27 88U H7 H7 H 0 1 N N N 16.672 327.088 -21.268 -0.921 -0.357 -3.169 H7 88U 28 88U H8 H8 H 0 1 N N N 15.429 328.359 -21.008 0.857 -0.441 -3.136 H8 88U 29 88U H9 H9 H 0 1 N N N 14.460 327.422 -18.123 -2.484 -0.711 -2.355 H9 88U 30 88U H10 H10 H 0 1 N N N 14.143 326.178 -16.022 -4.612 -0.262 -1.203 H10 88U 31 88U H11 H11 H 0 1 N N N 13.470 321.839 -14.728 -6.914 0.535 1.160 H11 88U 32 88U H12 H12 H 0 1 N N N 12.580 322.232 -16.238 -6.007 1.007 -0.297 H12 88U 33 88U H13 H13 H 0 1 N N N 14.259 321.600 -16.323 -6.142 -0.711 0.150 H13 88U 34 88U H14 H14 H 0 1 N N N 8.978 324.750 -22.309 3.867 3.706 0.507 H14 88U 35 88U H15 H15 H 0 1 N N N 9.831 325.361 -20.070 1.780 3.874 -0.777 H15 88U 36 88U H16 H16 H 0 1 N N N 12.230 325.988 -19.768 0.466 1.882 -1.290 H16 88U 37 88U H17 H17 H 0 1 N N N 14.796 323.740 -20.277 -0.360 0.055 1.276 H17 88U 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 88U C12 C11 SING N N 1 88U N13 C11 DOUB Y N 2 88U N13 C14 SING Y N 3 88U C11 N10 SING Y N 4 88U C15 C14 DOUB Y N 5 88U C15 C16 SING Y N 6 88U C14 C19 SING Y N 7 88U N10 C09 DOUB Y N 8 88U C16 C17 DOUB Y N 9 88U C19 C09 SING Y N 10 88U C19 C18 DOUB Y N 11 88U C09 N07 SING N N 12 88U C17 C18 SING Y N 13 88U C08 N07 SING N N 14 88U N07 C06 SING N N 15 88U C20 C06 DOUB Y N 16 88U C20 C21 SING Y N 17 88U C06 C05 SING Y N 18 88U C21 C03 DOUB Y N 19 88U C05 C04 DOUB Y N 20 88U C03 C04 SING Y N 21 88U C03 O02 SING N N 22 88U C01 O02 SING N N 23 88U C21 H1 SING N N 24 88U C15 H2 SING N N 25 88U C12 H3 SING N N 26 88U C12 H4 SING N N 27 88U C12 H5 SING N N 28 88U C08 H6 SING N N 29 88U C08 H7 SING N N 30 88U C08 H8 SING N N 31 88U C05 H9 SING N N 32 88U C04 H10 SING N N 33 88U C01 H11 SING N N 34 88U C01 H12 SING N N 35 88U C01 H13 SING N N 36 88U C16 H14 SING N N 37 88U C17 H15 SING N N 38 88U C18 H16 SING N N 39 88U C20 H17 SING N N 40 # 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 88U InChI InChI 1.03 "InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3" 88U InChIKey InChI 1.03 SNHCRNMVYDHVDT-UHFFFAOYSA-N 88U SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)N(C)c2nc(C)nc3ccccc23" 88U SMILES CACTVS 3.385 "COc1ccc(cc1)N(C)c2nc(C)nc3ccccc23" 88U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nc2ccccc2c(n1)N(C)c3ccc(cc3)OC" 88U SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nc2ccccc2c(n1)N(C)c3ccc(cc3)OC" # 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 88U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(4-methoxyphenyl)-~{N},2-dimethyl-quinazolin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 88U "Create component" 2017-05-18 PDBJ 88U "Initial release" 2018-04-18 RCSB #