data_J5I
# 
_chem_comp.id                                    J5I 
_chem_comp.name                                  3-METHYL-1,2-DIHYDROQUINOLIN-2-ONE 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H9 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-06-20 
_chem_comp.pdbx_modified_date                    2015-07-17 
_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                        159.185 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J5I 
_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        5A5O 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
J5I C01  C01  C 0 1 N N N -23.652 44.888 9.764  3.094  1.365  0.002  C01  J5I 1  
J5I C05  C05  C 0 1 N N N -24.958 44.975 10.508 1.751  0.682  0.002  C05  J5I 2  
J5I C06  C06  C 0 1 N N N -25.837 45.954 10.241 0.615  1.423  0.000  C06  J5I 3  
J5I C08  C08  C 0 1 Y N N -27.090 46.064 10.935 -0.673 0.728  0.000  C08  J5I 4  
J5I C09  C09  C 0 1 Y N N -28.031 47.069 10.686 -1.878 1.439  -0.002 C09  J5I 5  
J5I C11  C11  C 0 1 Y N N -29.221 47.113 11.393 -3.064 0.761  -0.002 C11  J5I 6  
J5I C13  C13  C 0 1 Y N N -29.493 46.164 12.356 -3.085 -0.627 -0.001 C13  J5I 7  
J5I C15  C15  C 0 1 Y N N -28.580 45.154 12.625 -1.910 -1.348 0.002  C15  J5I 8  
J5I C17  C17  C 0 1 Y N N -27.378 45.104 11.917 -0.690 -0.679 0.002  C17  J5I 9  
J5I N18  N18  N 0 1 N N N -26.446 44.102 12.170 0.500  -1.375 0.003  N18  J5I 10 
J5I C20  C20  C 0 1 N N N -25.253 43.972 11.532 1.679  -0.728 -0.002 C20  J5I 11 
J5I O21  O21  O 0 1 N N N -24.504 43.045 11.836 2.712  -1.375 -0.005 O21  J5I 12 
J5I H011 H011 H 0 0 N N N -23.079 44.022 10.128 3.417  1.531  1.030  H011 J5I 13 
J5I H012 H012 H 0 0 N N N -23.850 44.771 8.688  3.822  0.736  -0.510 H012 J5I 14 
J5I H013 H013 H 0 0 N N N -23.073 45.808 9.932  3.014  2.322  -0.513 H013 J5I 15 
J5I H06  H06  H 0 1 N N N -25.595 46.682 9.481  0.661  2.502  -0.001 H06  J5I 16 
J5I H09  H09  H 0 1 N N N -27.827 47.818 9.935  -1.871 2.519  -0.003 H09  J5I 17 
J5I H11  H11  H 0 1 N N N -29.939 47.894 11.189 -3.994 1.310  -0.004 H11  J5I 18 
J5I H13  H13  H 0 1 N N N -30.422 46.207 12.904 -4.031 -1.148 -0.001 H13  J5I 19 
J5I H15  H15  H 0 1 N N N -28.798 44.411 13.378 -1.936 -2.427 0.004  H15  J5I 20 
J5I H18  H18  H 0 1 N N N -26.671 43.428 12.873 0.487  -2.345 0.005  H18  J5I 21 
# 
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 
J5I C01 C05  SING N N 1  
J5I C05 C06  DOUB N N 2  
J5I C05 C20  SING N N 3  
J5I C06 C08  SING N N 4  
J5I C08 C09  SING Y N 5  
J5I C08 C17  DOUB Y N 6  
J5I C09 C11  DOUB Y N 7  
J5I C11 C13  SING Y N 8  
J5I C13 C15  DOUB Y N 9  
J5I C15 C17  SING Y N 10 
J5I C17 N18  SING N N 11 
J5I N18 C20  SING N N 12 
J5I C20 O21  DOUB N N 13 
J5I C01 H011 SING N N 14 
J5I C01 H012 SING N N 15 
J5I C01 H013 SING N N 16 
J5I C06 H06  SING N N 17 
J5I C09 H09  SING N N 18 
J5I C11 H11  SING N N 19 
J5I C13 H13  SING N N 20 
J5I C15 H15  SING N N 21 
J5I N18 H18  SING N N 22 
# 
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 
J5I InChI            InChI                1.03  "InChI=1S/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12)" 
J5I InChIKey         InChI                1.03  POYSUXIHCXBJPN-UHFFFAOYSA-N                                            
J5I SMILES_CANONICAL CACTVS               3.385 CC1=Cc2ccccc2NC1=O                                                     
J5I SMILES           CACTVS               3.385 CC1=Cc2ccccc2NC1=O                                                     
J5I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC1=Cc2ccccc2NC1=O                                                     
J5I SMILES           "OpenEye OEToolkits" 1.7.6 CC1=Cc2ccccc2NC1=O                                                     
# 
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 
J5I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 3-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 
J5I "Create component" 2015-06-20 EBI  
J5I "Initial release"  2015-07-22 RCSB 
# 
