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                    2009-03-20 
_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 Y N 11 
MXX C4  C5   SING N 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 N 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 Y 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 InChI            InChI                1.02b InChI=1/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                1.02b FTGZPMFPUDKJBX-UHFFFAOYAB                                                     
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                                                 
# 
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    
# 
