data_MXX # _chem_comp.id MXX _chem_comp.name "5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-18 _chem_comp.pdbx_modified_date 2011-06-04 _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 233.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MXX _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 3GAM _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 MXX O17 O17 O 0 1 N N N 22.436 -20.518 -15.999 -2.420 2.849 0.001 O17 MXX 1 MXX C9 C9 C 0 1 N N N 22.508 -19.333 -15.545 -1.460 2.097 0.001 C9 MXX 2 MXX N10 N10 N 0 1 N N N 23.636 -18.583 -15.902 -1.669 0.768 0.001 N10 MXX 3 MXX C16 C16 C 0 1 N N N 24.614 -19.241 -16.757 -3.040 0.253 0.001 C16 MXX 4 MXX C3 C3 C 0 1 Y N N 23.816 -17.265 -15.428 -0.609 -0.116 0.001 C3 MXX 5 MXX C4 C4 C 0 1 Y N N 24.933 -16.579 -15.826 -0.825 -1.493 0.000 C4 MXX 6 MXX O12 O12 O 0 1 N N N 25.765 -17.290 -16.655 -2.095 -1.983 -0.000 O12 MXX 7 MXX C13 C13 C 0 1 N N N 26.754 -16.594 -17.436 -2.242 -3.404 -0.001 C13 MXX 8 MXX C5 C5 C 0 1 Y N N 25.208 -15.261 -15.398 0.251 -2.361 -0.001 C5 MXX 9 MXX C6 C6 C 0 1 Y N N 24.256 -14.664 -14.568 1.551 -1.877 -0.000 C6 MXX 10 MXX C1 C1 C 0 1 Y N N 23.103 -15.374 -14.197 1.791 -0.516 0.000 C1 MXX 11 MXX O11 O11 O 0 1 N N N 22.180 -14.814 -13.362 3.066 -0.048 0.000 O11 MXX 12 MXX C14 C14 C 0 1 N N N 22.507 -13.554 -12.771 4.114 -1.019 -0.000 C14 MXX 13 MXX C2 C2 C 0 1 Y N N 22.884 -16.676 -14.616 0.709 0.378 0.001 C2 MXX 14 MXX C7 C7 C 0 1 N N N 21.675 -17.454 -14.232 0.924 1.824 0.001 C7 MXX 15 MXX C15 C15 C 0 1 N N N 20.611 -16.876 -13.331 2.319 2.395 0.001 C15 MXX 16 MXX C8 C8 C 0 1 N N N 21.538 -18.777 -14.705 -0.160 2.641 -0.005 C8 MXX 17 MXX H16 H16 H 0 1 N N N 24.178 -19.407 -17.753 -3.742 1.087 0.000 H16 MXX 18 MXX H16A H16A H 0 0 N N N 25.507 -18.605 -16.849 -3.199 -0.356 -0.890 H16A MXX 19 MXX H16B H16B H 0 0 N N N 24.896 -20.208 -16.315 -3.199 -0.356 0.891 H16B MXX 20 MXX H13 H13 H 0 1 N N N 26.364 -16.416 -18.449 -1.768 -3.818 -0.891 H13 MXX 21 MXX H13A H13A H 0 0 N N N 26.986 -15.631 -16.959 -1.768 -3.819 0.889 H13A MXX 22 MXX H13B H13B H 0 0 N N N 27.668 -17.203 -17.497 -3.301 -3.660 -0.001 H13B MXX 23 MXX H5 H5 H 0 1 N N N 26.107 -14.742 -15.697 0.078 -3.427 -0.001 H5 MXX 24 MXX H6 H6 H 0 1 N N N 24.407 -13.656 -14.212 2.381 -2.569 0.000 H6 MXX 25 MXX H14 H14 H 0 1 N N N 22.591 -13.671 -11.680 4.032 -1.643 0.890 H14 MXX 26 MXX H14A H14A H 0 0 N N N 23.465 -13.197 -13.176 4.032 -1.642 -0.890 H14A MXX 27 MXX H14B H14B H 0 0 N N N 21.716 -12.825 -13.002 5.079 -0.512 -0.000 H14B MXX 28 MXX H15 H15 H 0 1 N N N 21.022 -16.735 -12.320 2.849 2.058 -0.889 H15 MXX 29 MXX H15A H15A H 0 0 N N N 20.280 -15.906 -13.730 2.266 3.484 0.001 H15A MXX 30 MXX H15B H15B H 0 0 N N N 19.755 -17.566 -13.286 2.850 2.057 0.891 H15B MXX 31 MXX H8 H8 H 0 1 N N N 20.678 -19.364 -14.416 -0.025 3.713 -0.010 H8 MXX 32 # 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 MXX O17 C9 DOUB N N 1 MXX N10 C9 SING N N 2 MXX C9 C8 SING N N 3 MXX C16 N10 SING N N 4 MXX N10 C3 SING N N 5 MXX C16 H16 SING N N 6 MXX C16 H16A SING N N 7 MXX C16 H16B SING N N 8 MXX C4 C3 DOUB Y N 9 MXX C3 C2 SING Y N 10 MXX O12 C4 SING N N 11 MXX C4 C5 SING Y N 12 MXX C13 O12 SING N N 13 MXX C13 H13 SING N N 14 MXX C13 H13A SING N N 15 MXX C13 H13B SING N N 16 MXX C5 C6 DOUB Y N 17 MXX C5 H5 SING N N 18 MXX C6 C1 SING Y N 19 MXX C6 H6 SING N N 20 MXX C2 C1 DOUB Y N 21 MXX C1 O11 SING N N 22 MXX O11 C14 SING N N 23 MXX C14 H14 SING N N 24 MXX C14 H14A SING N N 25 MXX C14 H14B SING N N 26 MXX C2 C7 SING N N 27 MXX C8 C7 DOUB N N 28 MXX C7 C15 SING N N 29 MXX C15 H15 SING N N 30 MXX C15 H15A SING N N 31 MXX C15 H15B SING N N 32 MXX C8 H8 SING N N 33 # 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 MXX SMILES ACDLabs 10.04 "O=C2C=C(c1c(OC)ccc(OC)c1N2C)C" MXX SMILES_CANONICAL CACTVS 3.341 "COc1ccc(OC)c2C(=CC(=O)N(C)c12)C" MXX SMILES CACTVS 3.341 "COc1ccc(OC)c2C(=CC(=O)N(C)c12)C" MXX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CC(=O)N(c2c1c(ccc2OC)OC)C" MXX SMILES "OpenEye OEToolkits" 1.5.0 "CC1=CC(=O)N(c2c1c(ccc2OC)OC)C" MXX InChI InChI 1.03 "InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)13-10(17-4)6-5-9(16-3)12(8)13/h5-7H,1-4H3" MXX InChIKey InChI 1.03 FTGZPMFPUDKJBX-UHFFFAOYSA-N # 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 MXX "SYSTEMATIC NAME" ACDLabs 10.04 "5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one" MXX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5,8-dimethoxy-1,4-dimethyl-quinolin-2-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 MXX "Create component" 2009-02-18 RCSB MXX "Modify aromatic_flag" 2011-06-04 RCSB MXX "Modify descriptor" 2011-06-04 RCSB #