data_YTR # _chem_comp.id YTR _chem_comp.name "7,8-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 2010-06-29 _chem_comp.pdbx_modified_date 2012-01-06 _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 YTR _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 3NHL _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 YTR C1 C1 C 0 1 Y N N 21.321 -15.515 -12.910 -0.425 -2.160 0.074 C1 YTR 1 YTR C2 C2 C 0 1 Y N N 21.521 -16.741 -13.569 0.607 -1.215 0.027 C2 YTR 2 YTR C3 C3 C 0 1 Y N N 22.748 -16.988 -14.369 0.302 0.155 -0.090 C3 YTR 3 YTR C4 C4 C 0 1 Y N N 23.708 -15.895 -14.456 -1.029 0.556 -0.158 C4 YTR 4 YTR C5 C5 C 0 1 Y N N 23.402 -14.631 -13.738 -2.037 -0.397 -0.110 C5 YTR 5 YTR C6 C6 C 0 1 Y N N 22.227 -14.488 -13.004 -1.725 -1.750 -0.000 C6 YTR 6 YTR C7 C7 C 0 1 N N N 20.530 -17.850 -13.462 2.009 -1.625 0.098 C7 YTR 7 YTR C8 C8 C 0 1 N N N 20.792 -19.090 -14.138 2.969 -0.667 0.049 C8 YTR 8 YTR C9 C9 C 0 1 N N N 21.979 -19.269 -14.921 2.611 0.692 -0.069 C9 YTR 9 YTR N10 N10 N 0 1 N N N 22.956 -18.240 -15.040 1.326 1.080 -0.135 N10 YTR 10 YTR O11 O11 O 0 1 N N N 22.235 -20.365 -15.540 3.490 1.536 -0.111 O11 YTR 11 YTR C12 C12 C 0 1 N N N 24.158 -18.504 -15.853 1.007 2.505 -0.258 C12 YTR 12 YTR C13 C13 C 0 1 N N N 19.287 -17.598 -12.625 2.381 -3.080 0.224 C13 YTR 13 YTR O14 O14 O 0 1 N N N 24.870 -16.030 -15.188 -1.341 1.876 -0.271 O14 YTR 14 YTR C15 C15 C 0 1 N N N 26.153 -16.240 -14.552 -1.675 2.569 0.933 C15 YTR 15 YTR O16 O16 O 0 1 N N N 24.359 -13.645 -13.888 -3.337 -0.008 -0.176 O16 YTR 16 YTR C17 C17 C 0 1 N N N 24.305 -12.327 -13.308 -4.326 -1.038 -0.122 C17 YTR 17 YTR H1 H1 H 0 1 N N N 20.431 -15.378 -12.314 -0.193 -3.211 0.163 H1 YTR 18 YTR H6 H6 H 0 1 N N N 22.025 -13.554 -12.501 -2.520 -2.481 0.036 H6 YTR 19 YTR H8 H8 H 0 1 N N N 20.083 -19.901 -14.055 4.011 -0.946 0.099 H8 YTR 20 YTR H12 H12 H 0 1 N N N 24.104 -19.521 -16.269 0.793 2.915 0.729 H12 YTR 21 YTR H12A H12A H 0 0 N N N 24.212 -17.775 -16.675 1.855 3.031 -0.694 H12A YTR 22 YTR H12B H12B H 0 0 N N N 25.054 -18.413 -15.222 0.134 2.628 -0.900 H12B YTR 23 YTR H13 H13 H 0 1 N N N 18.650 -18.495 -12.635 2.498 -3.513 -0.769 H13 YTR 24 YTR H13A H13A H 0 0 N N N 19.582 -17.369 -11.590 3.319 -3.170 0.773 H13A YTR 25 YTR H13B H13B H 0 0 N N N 18.729 -16.747 -13.044 1.594 -3.611 0.761 H13B YTR 26 YTR H15 H15 H 0 1 N N N 26.935 -16.319 -15.321 -2.493 2.052 1.436 H15 YTR 27 YTR H15A H15A H 0 0 N N N 26.376 -15.392 -13.888 -0.805 2.596 1.590 H15A YTR 28 YTR H15B H15B H 0 0 N N N 26.123 -17.169 -13.963 -1.982 3.587 0.694 H15B YTR 29 YTR H17 H17 H 0 1 N N N 25.203 -11.761 -13.598 -4.183 -1.724 -0.956 H17 YTR 30 YTR H17A H17A H 0 0 N N N 23.408 -11.803 -13.671 -4.231 -1.583 0.817 H17A YTR 31 YTR H17B H17B H 0 0 N N N 24.263 -12.410 -12.212 -5.319 -0.592 -0.184 H17B YTR 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 YTR C2 C1 DOUB Y N 1 YTR C6 C1 SING Y N 2 YTR C1 H1 SING N N 3 YTR C3 C2 SING Y N 4 YTR C2 C7 SING N N 5 YTR N10 C3 SING N N 6 YTR C4 C3 DOUB Y N 7 YTR O14 C4 SING N N 8 YTR C4 C5 SING Y N 9 YTR O16 C5 SING N N 10 YTR C5 C6 DOUB Y N 11 YTR C6 H6 SING N N 12 YTR C8 C7 DOUB N N 13 YTR C7 C13 SING N N 14 YTR C9 C8 SING N N 15 YTR C8 H8 SING N N 16 YTR O11 C9 DOUB N N 17 YTR N10 C9 SING N N 18 YTR C12 N10 SING N N 19 YTR C12 H12 SING N N 20 YTR C12 H12A SING N N 21 YTR C12 H12B SING N N 22 YTR C13 H13 SING N N 23 YTR C13 H13A SING N N 24 YTR C13 H13B SING N N 25 YTR O14 C15 SING N N 26 YTR C15 H15 SING N N 27 YTR C15 H15A SING N N 28 YTR C15 H15B SING N N 29 YTR O16 C17 SING N N 30 YTR C17 H17 SING N N 31 YTR C17 H17A SING N N 32 YTR C17 H17B 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 YTR SMILES ACDLabs 12.01 "O=C2C=C(c1c(c(OC)c(OC)cc1)N2C)C" YTR SMILES_CANONICAL CACTVS 3.370 "COc1ccc2C(=CC(=O)N(C)c2c1OC)C" YTR SMILES CACTVS 3.370 "COc1ccc2C(=CC(=O)N(C)c2c1OC)C" YTR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1=CC(=O)N(c2c1ccc(c2OC)OC)C" YTR SMILES "OpenEye OEToolkits" 1.7.0 "CC1=CC(=O)N(c2c1ccc(c2OC)OC)C" YTR InChI InChI 1.03 "InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)12-9(8)5-6-10(16-3)13(12)17-4/h5-7H,1-4H3" YTR InChIKey InChI 1.03 DHJBSOKLGMWDBA-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 YTR "SYSTEMATIC NAME" ACDLabs 12.01 "7,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one" YTR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 7,8-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 YTR "Create component" 2010-06-29 RCSB YTR "Modify aromatic_flag" 2011-06-04 RCSB YTR "Modify descriptor" 2011-06-04 RCSB #