data_M1Q # _chem_comp.id M1Q _chem_comp.name "5,6,7,8-tetrahydro-4~{a}~{H}-quinazoline-2,4-dione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-02 _chem_comp.pdbx_modified_date 2020-02-28 _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 166.177 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M1Q _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 6SZ7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 M1Q CAC C1 C 0 1 N N N 24.150 -29.418 26.563 2.724 0.976 -0.437 CAC M1Q 1 M1Q CAD C2 C 0 1 N N N 25.206 -28.519 27.200 2.855 -0.517 -0.136 CAD M1Q 2 M1Q CAE C3 C 0 1 N N N 22.775 -28.739 26.406 1.668 1.597 0.485 CAE M1Q 3 M1Q CAF C4 C 0 1 N N N 25.305 -27.190 26.478 1.536 -1.231 -0.442 CAF M1Q 4 M1Q CAI C5 C 0 1 N N N 22.792 -27.196 26.556 0.382 0.812 0.326 CAI M1Q 5 M1Q CAJ C6 C 0 1 N N S 23.956 -26.479 26.579 0.443 -0.685 0.480 CAJ M1Q 6 M1Q CAK C7 C 0 1 N N N 21.594 -25.231 26.781 -1.882 0.787 -0.116 CAK M1Q 7 M1Q CAL C8 C 0 1 N N N 23.886 -25.068 26.718 -0.881 -1.309 0.151 CAL M1Q 8 M1Q NAG N1 N 0 1 N N N 21.615 -26.553 26.654 -0.718 1.426 0.064 NAG M1Q 9 M1Q NAH N2 N 0 1 N N N 22.704 -24.498 26.813 -1.961 -0.554 -0.111 NAH M1Q 10 M1Q OAA O1 O 0 1 N N N 20.345 -24.572 26.887 -2.894 1.438 -0.289 OAA M1Q 11 M1Q OAB O2 O 0 1 N N N 25.063 -24.318 26.746 -0.978 -2.517 0.121 OAB M1Q 12 M1Q H1 H1 H 0 1 N N N 24.027 -30.311 27.194 3.683 1.465 -0.271 H1 M1Q 13 M1Q H2 H2 H 0 1 N N N 24.505 -29.719 25.566 2.422 1.112 -1.476 H2 M1Q 14 M1Q H3 H3 H 0 1 N N N 26.182 -29.025 27.155 3.647 -0.942 -0.752 H3 M1Q 15 M1Q H4 H4 H 0 1 N N N 24.935 -28.337 28.251 3.102 -0.654 0.917 H4 M1Q 16 M1Q H5 H5 H 0 1 N N N 22.101 -29.150 27.172 2.006 1.543 1.520 H5 M1Q 17 M1Q H6 H6 H 0 1 N N N 22.386 -28.982 25.406 1.501 2.637 0.206 H6 M1Q 18 M1Q H7 H7 H 0 1 N N N 25.556 -27.360 25.421 1.258 -1.054 -1.481 H7 M1Q 19 M1Q H8 H8 H 0 1 N N N 26.086 -26.572 26.945 1.653 -2.302 -0.273 H8 M1Q 20 M1Q H9 H9 H 0 1 N N N 23.922 -26.378 25.484 0.690 -0.929 1.513 H9 M1Q 21 M1Q H10 H10 H 0 1 N N N 22.639 -23.505 26.910 -2.810 -0.983 -0.298 H10 M1Q 22 # # 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 M1Q CAE CAI SING N N 1 M1Q CAE CAC SING N N 2 M1Q CAF CAJ SING N N 3 M1Q CAF CAD SING N N 4 M1Q CAI CAJ SING N N 5 M1Q CAI NAG DOUB N N 6 M1Q CAC CAD SING N N 7 M1Q CAJ CAL SING N N 8 M1Q NAG CAK SING N N 9 M1Q CAL OAB DOUB N N 10 M1Q CAL NAH SING N N 11 M1Q CAK NAH SING N N 12 M1Q CAK OAA DOUB N N 13 M1Q CAC H1 SING N N 14 M1Q CAC H2 SING N N 15 M1Q CAD H3 SING N N 16 M1Q CAD H4 SING N N 17 M1Q CAE H5 SING N N 18 M1Q CAE H6 SING N N 19 M1Q CAF H7 SING N N 20 M1Q CAF H8 SING N N 21 M1Q CAJ H9 SING N N 22 M1Q NAH H10 SING N N 23 # # 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 M1Q InChI InChI 1.03 "InChI=1S/C8H10N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h5H,1-4H2,(H,10,11,12)/t5-/m0/s1" M1Q InChIKey InChI 1.03 SGSOSBGVUZKQTR-YFKPBYRVSA-N M1Q SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=O)[C@H]2CCCCC2=N1" M1Q SMILES CACTVS 3.385 "O=C1NC(=O)[CH]2CCCCC2=N1" M1Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CCC2=NC(=O)NC(=O)C2C1" M1Q SMILES "OpenEye OEToolkits" 2.0.7 "C1CCC2=NC(=O)NC(=O)C2C1" # _pdbx_chem_comp_identifier.comp_id M1Q _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "5,6,7,8-tetrahydro-4~{a}~{H}-quinazoline-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 M1Q "Create component" 2019-10-02 PDBE M1Q "Initial release" 2020-03-04 RCSB ##