data_Q8A
# 
_chem_comp.id                                    Q8A 
_chem_comp.name                                  quinolin-8-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-03-22 
_chem_comp.pdbx_modified_date                    2012-03-16 
_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                        144.173 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q8A 
_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        3R49 
_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 
Q8A NAA  NAA  N 0 1 N N N 0.778  15.294 22.821 1.767  2.076  0.001  NAA  Q8A 1  
Q8A CAB  CAB  C 0 1 Y N N -1.998 15.363 18.688 -2.684 -0.218 -0.000 CAB  Q8A 2  
Q8A CAC  CAC  C 0 1 Y N N 2.413  16.796 19.937 1.884  -1.605 -0.000 CAC  Q8A 3  
Q8A CAD  CAD  C 0 1 Y N N -2.168 14.916 19.993 -2.231 1.099  -0.000 CAD  Q8A 4  
Q8A CAE  CAE  C 0 1 Y N N 2.189  16.328 21.232 2.284  -0.271 -0.000 CAE  Q8A 5  
Q8A CAF  CAF  C 0 1 Y N N -0.789 15.954 18.343 -1.787 -1.248 0.000  CAF  Q8A 6  
Q8A CAG  CAG  C 0 1 Y N N 1.421  16.674 18.966 0.564  -1.941 0.000  CAG  Q8A 7  
Q8A NAH  NAH  N 0 1 Y N N -1.207 15.046 20.897 -0.952 1.387  -0.000 NAH  Q8A 8  
Q8A CAI  CAI  C 0 1 Y N N 0.972  15.735 21.571 1.353  0.745  0.000  CAI  Q8A 9  
Q8A CAJ  CAJ  C 0 1 Y N N 0.206  16.082 19.302 -0.415 -0.934 0.000  CAJ  Q8A 10 
Q8A CAK  CAK  C 0 1 Y N N -0.024 15.613 20.598 -0.023 0.427  0.000  CAK  Q8A 11 
Q8A HNAA HNAA H 0 0 N N N -0.138 14.900 22.897 2.713  2.290  0.001  HNAA Q8A 12 
Q8A HNAB HNAB H 0 0 N N N 1.461  14.596 23.038 1.109  2.789  -0.004 HNAB Q8A 13 
Q8A HAB  HAB  H 0 1 N N N -2.787 15.253 17.959 -3.744 -0.425 0.004  HAB  Q8A 14 
Q8A HAC  HAC  H 0 1 N N N 3.358  17.254 19.686 2.631  -2.384 -0.001 HAC  Q8A 15 
Q8A HAD  HAD  H 0 1 N N N -3.102 14.453 20.276 -2.951 1.903  -0.001 HAD  Q8A 16 
Q8A HAE  HAE  H 0 1 N N N 2.964  16.425 21.978 3.336  -0.030 -0.000 HAE  Q8A 17 
Q8A HAF  HAF  H 0 1 N N N -0.625 16.311 17.337 -2.121 -2.275 0.000  HAF  Q8A 18 
Q8A HAG  HAG  H 0 1 N N N 1.593  17.035 17.963 0.271  -2.980 -0.001 HAG  Q8A 19 
# 
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 
Q8A NAA CAI  SING N N 1  
Q8A CAB CAD  DOUB Y N 2  
Q8A CAB CAF  SING Y N 3  
Q8A CAC CAE  SING Y N 4  
Q8A CAC CAG  DOUB Y N 5  
Q8A CAD NAH  SING Y N 6  
Q8A CAE CAI  DOUB Y N 7  
Q8A CAF CAJ  DOUB Y N 8  
Q8A CAG CAJ  SING Y N 9  
Q8A NAH CAK  DOUB Y N 10 
Q8A CAI CAK  SING Y N 11 
Q8A CAJ CAK  SING Y N 12 
Q8A NAA HNAA SING N N 13 
Q8A NAA HNAB SING N N 14 
Q8A CAB HAB  SING N N 15 
Q8A CAC HAC  SING N N 16 
Q8A CAD HAD  SING N N 17 
Q8A CAE HAE  SING N N 18 
Q8A CAF HAF  SING N N 19 
Q8A CAG HAG  SING N N 20 
# 
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 
Q8A SMILES           ACDLabs              12.01 "n1cccc2cccc(N)c12"                                       
Q8A SMILES_CANONICAL CACTVS               3.370 Nc1cccc2cccnc12                                           
Q8A SMILES           CACTVS               3.370 Nc1cccc2cccnc12                                           
Q8A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2cccnc2c(c1)N"                                       
Q8A SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc2cccnc2c(c1)N"                                       
Q8A InChI            InChI                1.03  "InChI=1S/C9H8N2/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,10H2" 
Q8A InChIKey         InChI                1.03  WREVVZMUNPAPOV-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 
Q8A "SYSTEMATIC NAME" ACDLabs              12.01 quinolin-8-amine 
Q8A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 quinolin-8-amine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Q8A "Create component"     2011-03-22 RCSB 
Q8A "Modify aromatic_flag" 2011-06-04 RCSB 
Q8A "Modify descriptor"    2011-06-04 RCSB 
# 
