data_8OF
# 
_chem_comp.id                                    8OF 
_chem_comp.name                                  "N-(4-methoxyphenyl)quinolin-4-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-08-22 
_chem_comp.pdbx_modified_date                    2018-08-03 
_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                        250.295 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8OF 
_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        5Y4Q 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
8OF C9  C1  C 0 1 Y N N 14.621 -36.427 17.760 4.256  1.705  0.461  C9  8OF 1  
8OF C12 C2  C 0 1 Y N N 14.520 -37.339 16.704 5.134  0.631  0.343  C12 8OF 2  
8OF C4  C3  C 0 1 Y N N 13.511 -36.013 18.467 2.914  1.529  0.307  C4  8OF 3  
8OF C8  C4  C 0 1 Y N N 13.278 -37.845 16.355 4.678  -0.623 0.073  C8  8OF 4  
8OF C13 C5  C 0 1 Y N N 10.479 -34.076 21.794 -2.125 1.622  -0.756 C13 8OF 5  
8OF C14 C6  C 0 1 Y N N 9.989  -36.433 21.744 -1.763 -0.294 0.651  C14 8OF 6  
8OF C15 C7  C 0 1 Y N N 9.943  -33.953 23.058 -3.480 1.355  -0.769 C15 8OF 7  
8OF C16 C8  C 0 1 Y N N 9.476  -36.323 23.028 -3.119 -0.553 0.646  C16 8OF 8  
8OF C6  C9  C 0 1 Y N N 9.896  -36.708 18.375 0.604  -1.263 -0.427 C6  8OF 9  
8OF C11 C10 C 0 1 Y N N 9.875  -37.616 17.321 1.539  -2.285 -0.516 C11 8OF 10 
8OF C1  C11 C 0 1 Y N N 12.270 -36.531 18.112 2.410  0.253  0.022  C1  8OF 11 
8OF C3  C12 C 0 1 Y N N 12.155 -37.451 17.051 3.299  -0.842 -0.093 C3  8OF 12 
8OF C10 C13 C 0 1 Y N N 10.483 -35.292 21.125 -1.262 0.798  -0.046 C10 8OF 13 
8OF C2  C14 C 0 1 Y N N 11.114 -36.173 18.782 1.023  0.028  -0.146 C2  8OF 14 
8OF C17 C15 C 0 1 Y N N 9.444  -35.086 23.678 -3.980 0.267  -0.068 C17 8OF 15 
8OF C19 C16 C 0 1 N N N 7.579  -35.423 24.976 -5.759 -1.131 0.663  C19 8OF 16 
8OF N7  N1  N 0 1 Y N N 10.978 -37.982 16.666 2.824  -2.064 -0.359 N7  8OF 17 
8OF N5  N2  N 0 1 N N N 11.026 -35.244 19.838 0.111  1.067  -0.033 N5  8OF 18 
8OF O18 O1  O 0 1 N N N 8.947  -34.920 24.965 -5.314 0.005  -0.081 O18 8OF 19 
8OF H1  H1  H 0 1 N N N 15.592 -36.037 18.028 4.643  2.689  0.681  H1  8OF 20 
8OF H2  H2  H 0 1 N N N 15.404 -37.647 16.165 6.194  0.795  0.469  H2  8OF 21 
8OF H3  H3  H 0 1 N N N 13.603 -35.304 19.276 2.241  2.369  0.405  H3  8OF 22 
8OF H4  H4  H 0 1 N N N 13.190 -38.547 15.539 5.372  -1.445 -0.016 H4  8OF 23 
8OF H5  H5  H 0 1 N N N 10.905 -33.207 21.314 -1.737 2.469  -1.302 H5  8OF 24 
8OF H6  H6  H 0 1 N N N 10.004 -37.386 21.236 -1.093 -0.933 1.207  H6  8OF 25 
8OF H7  H7  H 0 1 N N N 9.913  -32.994 23.554 -4.151 1.994  -1.325 H7  8OF 26 
8OF H8  H8  H 0 1 N N N 9.098  -37.201 23.530 -3.510 -1.395 1.199  H8  8OF 27 
8OF H9  H9  H 0 1 N N N 8.980  -36.423 18.870 -0.446 -1.476 -0.562 H9  8OF 28 
8OF H10 H10 H 0 1 N N N 8.929  -38.041 17.021 1.202  -3.287 -0.736 H10 8OF 29 
8OF H11 H11 H 0 1 N N N 7.153  -35.307 25.984 -5.281 -2.030 0.274  H11 8OF 30 
8OF H12 H12 H 0 1 N N N 6.974  -34.855 24.254 -5.496 -1.004 1.713  H12 8OF 31 
8OF H13 H13 H 0 1 N N N 7.578  -36.487 24.698 -6.841 -1.225 0.568  H13 8OF 32 
8OF H14 H14 H 0 1 N N N 11.441 -34.361 19.620 0.425  1.981  0.055  H14 8OF 33 
# 
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 
8OF C8  C12 DOUB Y N 1  
8OF C8  C3  SING Y N 2  
8OF N7  C3  DOUB Y N 3  
8OF N7  C11 SING Y N 4  
8OF C12 C9  SING Y N 5  
8OF C3  C1  SING Y N 6  
8OF C11 C6  DOUB Y N 7  
8OF C9  C4  DOUB Y N 8  
8OF C1  C4  SING Y N 9  
8OF C1  C2  DOUB Y N 10 
8OF C6  C2  SING Y N 11 
8OF C2  N5  SING N N 12 
8OF N5  C10 SING N N 13 
8OF C10 C14 DOUB Y N 14 
8OF C10 C13 SING Y N 15 
8OF C14 C16 SING Y N 16 
8OF C13 C15 DOUB Y N 17 
8OF C16 C17 DOUB Y N 18 
8OF C15 C17 SING Y N 19 
8OF C17 O18 SING N N 20 
8OF O18 C19 SING N N 21 
8OF C9  H1  SING N N 22 
8OF C12 H2  SING N N 23 
8OF C4  H3  SING N N 24 
8OF C8  H4  SING N N 25 
8OF C13 H5  SING N N 26 
8OF C14 H6  SING N N 27 
8OF C15 H7  SING N N 28 
8OF C16 H8  SING N N 29 
8OF C6  H9  SING N N 30 
8OF C11 H10 SING N N 31 
8OF C19 H11 SING N N 32 
8OF C19 H12 SING N N 33 
8OF C19 H13 SING N N 34 
8OF N5  H14 SING N N 35 
# 
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 
8OF InChI            InChI                1.03  "InChI=1S/C16H14N2O/c1-19-13-8-6-12(7-9-13)18-16-10-11-17-15-5-3-2-4-14(15)16/h2-11H,1H3,(H,17,18)" 
8OF InChIKey         InChI                1.03  XEXJCSNBUIARJF-UHFFFAOYSA-N                                                                         
8OF SMILES_CANONICAL CACTVS               3.385 "COc1ccc(Nc2ccnc3ccccc23)cc1"                                                                       
8OF SMILES           CACTVS               3.385 "COc1ccc(Nc2ccnc3ccccc23)cc1"                                                                       
8OF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)Nc2ccnc3c2cccc3"                                                                       
8OF SMILES           "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)Nc2ccnc3c2cccc3"                                                                       
# 
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 
8OF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(4-methoxyphenyl)quinolin-4-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 
8OF "Create component" 2017-08-22 PDBJ 
8OF "Initial release"  2018-08-08 RCSB 
# 
