data_5TY # _chem_comp.id 5TY _chem_comp.name "2-(dimethylamino)-6-methyl-pyrido[4,3-d]pyrimidin-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-02 _chem_comp.pdbx_modified_date 2016-03-04 _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 204.228 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5TY _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 5F2P _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 5TY C5 C1 C 0 1 Y N N -24.858 -5.380 -10.641 0.170 -0.777 -0.004 C5 5TY 1 5TY C8 C2 C 0 1 N N N -25.575 -4.115 -10.618 1.119 -1.887 -0.004 C8 5TY 2 5TY C10 C3 C 0 1 Y N N -22.878 -6.653 -10.433 -0.216 1.612 -0.002 C10 5TY 3 5TY C13 C4 C 0 1 N N N -22.851 -1.682 -10.045 4.386 -0.164 0.004 C13 5TY 4 5TY C15 C5 C 0 1 N N N -27.004 -8.794 -11.283 -3.846 -1.494 0.005 C15 5TY 5 5TY C1 C6 C 0 1 Y N N -23.472 -5.391 -10.429 0.683 0.545 -0.002 C1 5TY 6 5TY C2 C7 C 0 1 N N N -22.759 -4.118 -10.221 2.134 0.730 0.001 C2 5TY 7 5TY C3 C8 C 0 1 Y N N -24.869 -7.671 -10.845 -1.959 0.090 -0.002 C3 5TY 8 5TY N4 N1 N 0 1 Y N N -25.568 -6.509 -10.845 -1.148 -0.957 -0.001 N4 5TY 9 5TY N6 N2 N 0 1 N N N -23.539 -2.959 -10.240 2.934 -0.356 0.001 N6 5TY 10 5TY N7 N3 N 0 1 Y N N -23.539 -7.796 -10.652 -1.510 1.342 -0.004 N7 5TY 11 5TY C9 C9 C 0 1 N N N -24.896 -2.980 -10.445 2.438 -1.625 -0.001 C9 5TY 12 5TY N11 N4 N 0 1 N N N -25.567 -8.811 -11.044 -3.322 -0.126 0.001 N11 5TY 13 5TY O12 O1 O 0 1 N N N -21.556 -4.048 -10.040 2.613 1.850 0.003 O12 5TY 14 5TY C14 C10 C 0 1 N N N -24.913 -10.111 -11.060 -4.244 1.012 0.001 C14 5TY 15 5TY H1 H1 H 0 1 N N N -26.648 -4.095 -10.740 0.765 -2.907 -0.005 H1 5TY 16 5TY H2 H2 H 0 1 N N N -21.816 -6.712 -10.247 0.136 2.633 0.000 H2 5TY 17 5TY H3 H3 H 0 1 N N N -21.776 -1.863 -9.897 4.745 -0.117 1.032 H3 5TY 18 5TY H4 H4 H 0 1 N N N -22.997 -1.048 -10.932 4.864 -0.998 -0.510 H4 5TY 19 5TY H5 H5 H 0 1 N N N -23.263 -1.175 -9.160 4.631 0.767 -0.509 H5 5TY 20 5TY H6 H6 H 0 1 N N N -27.370 -7.758 -11.244 -3.974 -1.831 1.034 H6 5TY 21 5TY H7 H7 H 0 1 N N N -27.216 -9.221 -12.274 -4.808 -1.516 -0.507 H7 5TY 22 5TY H8 H8 H 0 1 N N N -27.511 -9.391 -10.511 -3.146 -2.153 -0.508 H8 5TY 23 5TY H9 H9 H 0 1 N N N -25.434 -2.044 -10.467 3.132 -2.453 -0.001 H9 5TY 24 5TY H10 H10 H 0 1 N N N -23.838 -9.983 -10.868 -4.471 1.296 1.028 H10 5TY 25 5TY H11 H11 H 0 1 N N N -25.351 -10.751 -10.280 -3.783 1.854 -0.516 H11 5TY 26 5TY H12 H12 H 0 1 N N N -25.056 -10.581 -12.044 -5.165 0.733 -0.511 H12 5TY 27 # 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 5TY C15 N11 SING N N 1 5TY C14 N11 SING N N 2 5TY N11 C3 SING N N 3 5TY C3 N4 DOUB Y N 4 5TY C3 N7 SING Y N 5 5TY N4 C5 SING Y N 6 5TY N7 C10 DOUB Y N 7 5TY C5 C8 SING N N 8 5TY C5 C1 DOUB Y N 9 5TY C8 C9 DOUB N N 10 5TY C9 N6 SING N N 11 5TY C10 C1 SING Y N 12 5TY C1 C2 SING N N 13 5TY N6 C2 SING N N 14 5TY N6 C13 SING N N 15 5TY C2 O12 DOUB N N 16 5TY C8 H1 SING N N 17 5TY C10 H2 SING N N 18 5TY C13 H3 SING N N 19 5TY C13 H4 SING N N 20 5TY C13 H5 SING N N 21 5TY C15 H6 SING N N 22 5TY C15 H7 SING N N 23 5TY C15 H8 SING N N 24 5TY C9 H9 SING N N 25 5TY C14 H10 SING N N 26 5TY C14 H11 SING N N 27 5TY C14 H12 SING N N 28 # 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 5TY InChI InChI 1.03 "InChI=1S/C10H12N4O/c1-13(2)10-11-6-7-8(12-10)4-5-14(3)9(7)15/h4-6H,1-3H3" 5TY InChIKey InChI 1.03 YKBGUFTWJZHVCT-UHFFFAOYSA-N 5TY SMILES_CANONICAL CACTVS 3.385 "CN(C)c1ncc2C(=O)N(C)C=Cc2n1" 5TY SMILES CACTVS 3.385 "CN(C)c1ncc2C(=O)N(C)C=Cc2n1" 5TY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN1C=Cc2c(cnc(n2)N(C)C)C1=O" 5TY SMILES "OpenEye OEToolkits" 2.0.4 "CN1C=Cc2c(cnc(n2)N(C)C)C1=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 5TY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-(dimethylamino)-6-methyl-pyrido[4,3-d]pyrimidin-5-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 5TY "Create component" 2015-12-02 EBI 5TY "Initial release" 2016-03-09 RCSB #