data_7JS
# 
_chem_comp.id                                    7JS 
_chem_comp.name                                  "6-(4-fluorophenyl)quinolin-8-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H10 F N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-11-02 
_chem_comp.pdbx_modified_date                    2017-11-17 
_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                        239.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7JS 
_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        5PA1 
_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 
7JS C4  C1  C 0 1 Y N N 1.999  12.396 14.959 -0.443 1.398  0.009  C4  7JS 1  
7JS C5  C2  C 0 1 Y N N -0.337 13.859 14.484 -2.022 -0.898 -0.001 C5  7JS 2  
7JS C6  C3  C 0 1 Y N N -0.375 12.647 15.204 -0.624 -1.014 -0.010 C6  7JS 3  
7JS C7  C4  C 0 1 Y N N 0.740  10.627 16.172 1.633  0.011  0.005  C7  7JS 4  
7JS C10 C5  C 0 1 Y N N 1.560  9.569  15.853 2.235  -1.246 -0.009 C10 7JS 5  
7JS C13 C6  C 0 1 Y N N -0.159 9.287  17.964 3.801  1.044  0.013  C13 7JS 6  
7JS C17 C7  C 0 1 Y N N -0.066 16.227 13.100 -4.726 -0.562 0.019  C17 7JS 7  
7JS F15 F1  F 0 1 N N N 0.631  7.136  18.316 5.741  -0.315 -0.002 F15 7JS 8  
7JS C12 C8  C 0 1 Y N N 0.659  8.262  17.582 4.394  -0.208 -0.000 C12 7JS 9  
7JS C9  C9  C 0 1 Y N N -0.137 10.500 17.243 2.426  1.158  0.016  C9  7JS 10 
7JS C14 C10 C 0 1 Y N N 1.549  8.369  16.543 3.611  -1.350 -0.011 C14 7JS 11 
7JS C1  C11 C 0 1 Y N N 0.776  11.909 15.433 0.155  0.129  0.002  C1  7JS 12 
7JS C2  C12 C 0 1 Y N N 2.081  13.578 14.260 -1.799 1.533  0.012  C2  7JS 13 
7JS O11 O1  O 0 1 N N N 3.264  14.036 13.797 -2.359 2.770  0.019  O11 7JS 14 
7JS C16 C13 C 0 1 Y N N -1.497 14.597 14.159 -2.849 -2.038 -0.012 C16 7JS 15 
7JS C18 C14 C 0 1 Y N N -1.350 15.826 13.506 -4.202 -1.853 -0.002 C18 7JS 16 
7JS N8  N1  N 0 1 Y N N 1.018  15.470 13.304 -3.953 0.497  0.010  N8  7JS 17 
7JS C3  C15 C 0 1 Y N N 0.906  14.290 14.017 -2.622 0.386  0.007  C3  7JS 18 
7JS H1  H1  H 0 1 N N N 2.900  11.831 15.146 0.180  2.280  0.018  H1  7JS 19 
7JS H2  H2  H 0 1 N N N -1.319 12.287 15.584 -0.160 -1.989 -0.025 H2  7JS 20 
7JS H3  H3  H 0 1 N N N 2.245  9.680  15.025 1.625  -2.137 -0.017 H3  7JS 21 
7JS H4  H4  H 0 1 N N N -0.818 9.170  18.812 4.415  1.932  0.022  H4  7JS 22 
7JS H5  H5  H 0 1 N N N 0.050  17.180 12.606 -5.798 -0.430 0.021  H5  7JS 23 
7JS H6  H6  H 0 1 N N N -0.790 11.315 17.518 1.964  2.134  0.026  H6  7JS 24 
7JS H7  H7  H 0 1 N N N 2.209  7.557  16.277 4.077  -2.324 -0.022 H7  7JS 25 
7JS H8  H8  H 0 1 N N N 3.957  13.436 14.049 -2.523 3.133  -0.862 H8  7JS 26 
7JS H9  H9  H 0 1 N N N -2.478 14.220 14.409 -2.426 -3.032 -0.028 H9  7JS 27 
7JS H10 H10 H 0 1 N N N -2.208 16.455 13.318 -4.865 -2.705 0.006  H10 7JS 28 
# 
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 
7JS C17 N8  DOUB Y N 1  
7JS C17 C18 SING Y N 2  
7JS N8  C3  SING Y N 3  
7JS C18 C16 DOUB Y N 4  
7JS O11 C2  SING N N 5  
7JS C3  C2  DOUB Y N 6  
7JS C3  C5  SING Y N 7  
7JS C16 C5  SING Y N 8  
7JS C2  C4  SING Y N 9  
7JS C5  C6  DOUB Y N 10 
7JS C4  C1  DOUB Y N 11 
7JS C6  C1  SING Y N 12 
7JS C1  C7  SING N N 13 
7JS C10 C7  DOUB Y N 14 
7JS C10 C14 SING Y N 15 
7JS C7  C9  SING Y N 16 
7JS C14 C12 DOUB Y N 17 
7JS C9  C13 DOUB Y N 18 
7JS C12 C13 SING Y N 19 
7JS C12 F15 SING N N 20 
7JS C4  H1  SING N N 21 
7JS C6  H2  SING N N 22 
7JS C10 H3  SING N N 23 
7JS C13 H4  SING N N 24 
7JS C17 H5  SING N N 25 
7JS C9  H6  SING N N 26 
7JS C14 H7  SING N N 27 
7JS O11 H8  SING N N 28 
7JS C16 H9  SING N N 29 
7JS C18 H10 SING N N 30 
# 
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 
7JS InChI            InChI                1.03  "InChI=1S/C15H10FNO/c16-13-5-3-10(4-6-13)12-8-11-2-1-7-17-15(11)14(18)9-12/h1-9,18H" 
7JS InChIKey         InChI                1.03  FTIUFDNWKCYJNH-UHFFFAOYSA-N                                                          
7JS SMILES_CANONICAL CACTVS               3.385 "Oc1cc(cc2cccnc12)c3ccc(F)cc3"                                                       
7JS SMILES           CACTVS               3.385 "Oc1cc(cc2cccnc12)c3ccc(F)cc3"                                                       
7JS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2cc(cc(c2nc1)O)c3ccc(cc3)F"                                                     
7JS SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc2cc(cc(c2nc1)O)c3ccc(cc3)F"                                                     
# 
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 
7JS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-(4-fluorophenyl)quinolin-8-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7JS "Create component" 2016-11-02 RCSB 
7JS "Initial release"  2017-11-22 RCSB 
# 
