data_12Q
# 
_chem_comp.id                                    12Q 
_chem_comp.name                                  1-METHYLQUINOLIN-2(1H)-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                         1-METHYL-2-QUINOLONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-29 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                     12Q 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2F64 
_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 
12Q CAH  CAH  C 0 1 N N N -28.837 -19.673 -17.375 1.431  2.120  0.000  CAH  12Q 1  
12Q NAC  NAC  N 0 1 Y N N -27.482 -19.645 -17.958 1.005  0.718  0.000  NAC  12Q 2  
12Q CAA  CAA  C 0 1 Y N N -26.840 -20.846 -18.308 -0.340 0.417  0.005  CAA  12Q 3  
12Q CAD  CAD  C 0 1 Y N N -27.468 -22.076 -18.111 -1.299 1.425  -0.002 CAD  12Q 4  
12Q CAI  CAI  C 0 1 Y N N -26.826 -23.258 -18.459 -2.637 1.095  -0.001 CAI  12Q 5  
12Q CAK  CAK  C 0 1 Y N N -25.548 -23.214 -19.008 -3.040 -0.234 0.000  CAK  12Q 6  
12Q CAF  CAF  C 0 1 Y N N -24.918 -21.989 -19.207 -2.116 -1.240 0.000  CAF  12Q 7  
12Q CAB  CAB  C 0 1 Y N N -25.559 -20.806 -18.859 -0.752 -0.929 -0.001 CAB  12Q 8  
12Q CAE  CAE  C 0 1 Y N N -24.920 -19.586 -19.062 0.265  -1.982 0.000  CAE  12Q 9  
12Q CAJ  CAJ  C 0 1 Y N N -25.555 -18.399 -18.714 1.572  -1.620 0.000  CAJ  12Q 10 
12Q CAG  CAG  C 0 1 Y N N -26.833 -18.415 -18.165 1.932  -0.256 0.000  CAG  12Q 11 
12Q OAL  OAL  O 0 1 N N N -27.380 -17.353 -17.867 3.112  0.048  0.000  OAL  12Q 12 
12Q HAH1 1HAH H 0 0 N N N -28.821 -20.338 -16.480 2.520  2.169  0.001  HAH1 12Q 13 
12Q HAH2 2HAH H 0 0 N N N -29.346 -18.721 -17.097 1.045  2.617  -0.890 HAH2 12Q 14 
12Q HAH3 3HAH H 0 0 N N N -29.505 -20.241 -18.064 1.045  2.617  0.890  HAH3 12Q 15 
12Q HAD  HAD  H 0 1 N N N -28.481 -22.114 -17.676 -0.997 2.461  -0.003 HAD  12Q 16 
12Q HAI  HAI  H 0 1 N N N -27.329 -24.227 -18.300 -3.381 1.879  -0.001 HAI  12Q 17 
12Q HAK  HAK  H 0 1 N N N -25.034 -24.150 -19.285 -4.093 -0.474 0.000  HAK  12Q 18 
12Q HAF  HAF  H 0 1 N N N -23.905 -21.955 -19.643 -2.437 -2.271 0.000  HAF  12Q 19 
12Q HAE  HAE  H 0 1 N N N -23.908 -19.560 -19.500 -0.019 -3.024 0.000  HAE  12Q 20 
12Q HAJ  HAJ  H 0 1 N N N -25.041 -17.437 -18.875 2.340  -2.379 0.000  HAJ  12Q 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 
12Q CAH NAC  SING N N 1  
12Q CAH HAH1 SING N N 2  
12Q CAH HAH2 SING N N 3  
12Q CAH HAH3 SING N N 4  
12Q NAC CAA  SING Y N 5  
12Q NAC CAG  SING Y N 6  
12Q CAA CAD  SING Y N 7  
12Q CAA CAB  DOUB Y N 8  
12Q CAD CAI  DOUB Y N 9  
12Q CAD HAD  SING N N 10 
12Q CAI CAK  SING Y N 11 
12Q CAI HAI  SING N N 12 
12Q CAK CAF  DOUB Y N 13 
12Q CAK HAK  SING N N 14 
12Q CAF CAB  SING Y N 15 
12Q CAF HAF  SING N N 16 
12Q CAB CAE  SING Y N 17 
12Q CAE CAJ  DOUB Y N 18 
12Q CAE HAE  SING N N 19 
12Q CAJ CAG  SING Y N 20 
12Q CAJ HAJ  SING N N 21 
12Q CAG OAL  DOUB 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 
12Q SMILES           ACDLabs              10.04 O=C2C=Cc1c(cccc1)N2C                                       
12Q InChI            InChI                1.02b InChI=1/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3 
12Q InChIKey         InChI                1.02b QYEMNJMSULGQRD-UHFFFAOYAE                                  
12Q SMILES_CANONICAL CACTVS               3.341 CN1C(=O)C=Cc2ccccc12                                       
12Q SMILES           CACTVS               3.341 CN1C(=O)C=Cc2ccccc12                                       
12Q SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1c2ccccc2C=CC1=O                                         
12Q SMILES           "OpenEye OEToolkits" 1.5.0 CN1c2ccccc2C=CC1=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 
12Q "SYSTEMATIC NAME" ACDLabs              10.04 1-methylquinolin-2(1H)-one 
12Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-methylquinolin-2-one     
# 
