data_MZX # _chem_comp.id MZX _chem_comp.name "5,8-dimethoxy-4-methylquinolin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-01 _chem_comp.pdbx_modified_date 2011-07-29 _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 219.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MZX _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 3NHS _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 MZX C1 C1 C 0 1 Y N N 23.615 -18.551 -15.999 -1.491 0.746 0.002 C1 MZX 1 MZX C2 C2 C 0 1 Y N N 23.089 -17.520 -15.204 -0.563 -0.307 0.001 C2 MZX 2 MZX C3 C3 C 0 1 Y N N 23.814 -16.362 -15.146 0.816 -0.026 -0.000 C3 MZX 3 MZX C4 C4 C 0 1 Y N N 25.013 -16.202 -15.834 1.246 1.300 -0.000 C4 MZX 4 MZX C5 C5 C 0 1 Y N N 25.562 -17.190 -16.629 0.319 2.326 0.001 C5 MZX 5 MZX C6 C6 C 0 1 Y N N 24.825 -18.360 -16.677 -1.041 2.052 0.002 C6 MZX 6 MZX C7 C7 C 0 1 N N N 21.812 -17.524 -14.398 -1.002 -1.702 0.001 C7 MZX 7 MZX C8 C8 C 0 1 N N N 21.415 -16.412 -13.632 -0.060 -2.679 -0.000 C8 MZX 8 MZX C9 C9 C 0 1 N N N 22.259 -15.306 -13.666 1.310 -2.345 -0.000 C9 MZX 9 MZX N10 N10 N 0 1 N N N 23.380 -15.315 -14.395 1.724 -1.066 -0.001 N10 MZX 10 MZX O11 O11 O 0 1 N N N 23.145 -19.826 -16.282 -2.824 0.483 -0.003 O11 MZX 11 MZX O12 O12 O 0 1 N N N 25.646 -14.989 -15.691 2.576 1.585 -0.000 O12 MZX 12 MZX C13 C13 C 0 1 N N N 25.001 -14.073 -14.780 2.945 2.965 -0.000 C13 MZX 13 MZX C14 C14 C 0 1 N N N 22.094 -20.668 -15.821 -3.707 1.607 -0.002 C14 MZX 14 MZX C15 C15 C 0 1 N N N 20.972 -18.753 -14.395 -2.469 -2.046 0.002 C15 MZX 15 MZX O17 O17 O 0 1 N N N 22.055 -14.235 -13.040 2.139 -3.239 -0.001 O17 MZX 16 MZX H5 H5 H 0 1 N N N 26.489 -17.060 -17.168 0.658 3.351 0.001 H5 MZX 17 MZX H6 H6 H 0 1 N N N 25.206 -19.175 -17.274 -1.752 2.865 0.003 H6 MZX 18 MZX H8 H8 H 0 1 N N N 20.505 -16.417 -13.050 -0.361 -3.716 -0.000 H8 MZX 19 MZX HN10 HN10 H 0 0 N N N 23.942 -14.488 -14.387 2.674 -0.871 -0.001 HN10 MZX 20 MZX H13 H13 H 0 1 N N N 25.577 -13.137 -14.732 2.542 3.449 -0.890 H13 MZX 21 MZX H13A H13A H 0 0 N N N 23.982 -13.859 -15.136 2.542 3.449 0.890 H13A MZX 22 MZX H13B H13B H 0 0 N N N 24.953 -14.525 -13.779 4.031 3.052 -0.001 H13B MZX 23 MZX H14 H14 H 0 1 N N N 22.123 -21.623 -16.366 -3.530 2.207 0.891 H14 MZX 24 MZX H14A H14A H 0 0 N N N 22.221 -20.856 -14.745 -3.525 2.213 -0.889 H14A MZX 25 MZX H14B H14B H 0 0 N N N 21.126 -20.175 -15.996 -4.739 1.257 -0.006 H14B MZX 26 MZX H15 H15 H 0 1 N N N 20.086 -18.590 -13.764 -2.941 -1.631 -0.888 H15 MZX 27 MZX H15A H15A H 0 0 N N N 20.654 -18.982 -15.423 -2.588 -3.130 0.004 H15A MZX 28 MZX H15B H15B H 0 0 N N N 21.556 -19.595 -13.996 -2.940 -1.628 0.891 H15B MZX 29 # 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 MZX C6 C1 DOUB Y N 1 MZX O11 C1 SING N N 2 MZX C1 C2 SING Y N 3 MZX C2 C3 DOUB Y N 4 MZX C2 C7 SING N N 5 MZX C4 C3 SING Y N 6 MZX C3 N10 SING N N 7 MZX C5 C4 DOUB Y N 8 MZX C4 O12 SING N N 9 MZX C6 C5 SING Y N 10 MZX C5 H5 SING N N 11 MZX C6 H6 SING N N 12 MZX C7 C15 SING N N 13 MZX C7 C8 DOUB N N 14 MZX C9 C8 SING N N 15 MZX C8 H8 SING N N 16 MZX N10 C9 SING N N 17 MZX C9 O17 DOUB N N 18 MZX N10 HN10 SING N N 19 MZX O11 C14 SING N N 20 MZX O12 C13 SING N N 21 MZX C13 H13 SING N N 22 MZX C13 H13A SING N N 23 MZX C13 H13B SING N N 24 MZX C14 H14 SING N N 25 MZX C14 H14A SING N N 26 MZX C14 H14B SING N N 27 MZX C15 H15 SING N N 28 MZX C15 H15A SING N N 29 MZX C15 H15B SING N N 30 # 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 MZX SMILES ACDLabs 12.01 "O=C2C=C(c1c(OC)ccc(OC)c1N2)C" MZX SMILES_CANONICAL CACTVS 3.370 "COc1ccc(OC)c2C(=CC(=O)Nc12)C" MZX SMILES CACTVS 3.370 "COc1ccc(OC)c2C(=CC(=O)Nc12)C" MZX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1=CC(=O)Nc2c1c(ccc2OC)OC" MZX SMILES "OpenEye OEToolkits" 1.7.0 "CC1=CC(=O)Nc2c1c(ccc2OC)OC" MZX InChI InChI 1.03 "InChI=1S/C12H13NO3/c1-7-6-10(14)13-12-9(16-3)5-4-8(15-2)11(7)12/h4-6H,1-3H3,(H,13,14)" MZX InChIKey InChI 1.03 BUHDAIGNGIXQJO-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 MZX "SYSTEMATIC NAME" ACDLabs 12.01 "5,8-dimethoxy-4-methylquinolin-2(1H)-one" MZX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 5,8-dimethoxy-4-methyl-1H-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 MZX "Create component" 2010-07-01 RCSB MZX "Modify aromatic_flag" 2011-06-04 RCSB MZX "Modify descriptor" 2011-06-04 RCSB #