data_DN7
# 
_chem_comp.id                                    DN7 
_chem_comp.name                                  "4-[(pyridin-2-yl)oxy]benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H9 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-10-31 
_chem_comp.pdbx_modified_date                    2018-10-26 
_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                        215.205 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DN7 
_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        6BGE 
_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 
DN7 C12 C1  C 0 1 Y N N 0.999  33.662 36.550 1.713  0.505  1.014  C12 DN7 1  
DN7 C8  C2  C 0 1 Y N N 0.963  27.921 34.524 -4.711 0.097  0.066  C8  DN7 2  
DN7 C7  C3  C 0 1 Y N N 0.447  29.168 34.801 -3.710 -0.786 0.429  C7  DN7 3  
DN7 C3  C4  C 0 1 Y N N -1.140 34.025 35.688 1.983  -1.069 -0.803 C3  DN7 4  
DN7 C2  C5  C 0 1 Y N N 0.060  34.571 36.075 2.511  -0.071 0.021  C2  DN7 5  
DN7 C1  C6  C 0 1 N N N 0.214  36.055 35.999 3.905  0.374  -0.156 C1  DN7 6  
DN7 C4  C7  C 0 1 Y N N -1.403 32.670 35.756 0.680  -1.480 -0.634 C4  DN7 7  
DN7 C5  C8  C 0 1 Y N N -0.462 31.770 36.186 -0.112 -0.902 0.351  C5  DN7 8  
DN7 C6  C9  C 0 1 Y N N -0.354 29.304 35.898 -2.387 -0.454 0.164  C6  DN7 9  
DN7 O1  O1  O 0 1 N N N 0.916  36.556 36.914 4.412  1.336  0.639  O1  DN7 10 
DN7 O2  O2  O 0 1 N N N -0.393 36.715 35.102 4.597  -0.127 -1.020 O2  DN7 11 
DN7 O3  O3  O 0 1 N N N -0.991 30.483 36.223 -1.395 -1.311 0.515  O3  DN7 12 
DN7 C9  C10 C 0 1 Y N N 0.684  26.844 35.316 -4.353 1.288  -0.552 C9  DN7 13 
DN7 C10 C11 C 0 1 Y N N -0.130 27.102 36.369 -3.018 1.553  -0.784 C10 DN7 14 
DN7 N1  N1  N 0 1 Y N N -0.676 28.278 36.681 -2.085 0.691  -0.426 N1  DN7 15 
DN7 C11 C12 C 0 1 Y N N 0.748  32.290 36.623 0.411  0.087  1.177  C11 DN7 16 
DN7 H1  H1  H 0 1 N N N 1.960  34.031 36.875 2.118  1.273  1.656  H1  DN7 17 
DN7 H2  H2  H 0 1 N N N 1.602  27.792 33.662 -5.749 -0.136 0.255  H2  DN7 18 
DN7 H3  H3  H 0 1 N N N 0.670  30.014 34.168 -3.953 -1.721 0.911  H3  DN7 19 
DN7 H4  H4  H 0 1 N N N -1.911 34.683 35.315 2.597  -1.518 -1.569 H4  DN7 20 
DN7 H5  H5  H 0 1 N N N -2.378 32.310 35.462 0.271  -2.251 -1.271 H5  DN7 21 
DN7 H6  H6  H 0 1 N N N 0.920  37.502 36.828 5.332  1.594  0.485  H6  DN7 22 
DN7 H7  H7  H 0 1 N N N 1.082  25.860 35.118 -5.110 1.999  -0.848 H7  DN7 23 
DN7 H8  H8  H 0 1 N N N -0.359 26.272 37.021 -2.734 2.477  -1.264 H8  DN7 24 
DN7 H9  H9  H 0 1 N N N 1.502  31.628 37.023 -0.205 0.528  1.947  H9  DN7 25 
# 
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 
DN7 C8  C7  DOUB Y N 1  
DN7 C8  C9  SING Y N 2  
DN7 C7  C6  SING Y N 3  
DN7 O2  C1  DOUB N N 4  
DN7 C9  C10 DOUB Y N 5  
DN7 C3  C4  DOUB Y N 6  
DN7 C3  C2  SING Y N 7  
DN7 C4  C5  SING Y N 8  
DN7 C6  O3  SING N N 9  
DN7 C6  N1  DOUB Y N 10 
DN7 C1  C2  SING N N 11 
DN7 C1  O1  SING N N 12 
DN7 C2  C12 DOUB Y N 13 
DN7 C5  O3  SING N N 14 
DN7 C5  C11 DOUB Y N 15 
DN7 C10 N1  SING Y N 16 
DN7 C12 C11 SING Y N 17 
DN7 C12 H1  SING N N 18 
DN7 C8  H2  SING N N 19 
DN7 C7  H3  SING N N 20 
DN7 C3  H4  SING N N 21 
DN7 C4  H5  SING N N 22 
DN7 O1  H6  SING N N 23 
DN7 C9  H7  SING N N 24 
DN7 C10 H8  SING N N 25 
DN7 C11 H9  SING N N 26 
# 
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 
DN7 SMILES           ACDLabs              12.01 "c1cc(ccc1C(O)=O)Oc2ccccn2"                                                      
DN7 InChI            InChI                1.03  "InChI=1S/C12H9NO3/c14-12(15)9-4-6-10(7-5-9)16-11-3-1-2-8-13-11/h1-8H,(H,14,15)" 
DN7 InChIKey         InChI                1.03  GKSKQZLHPWBLJL-UHFFFAOYSA-N                                                      
DN7 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(Oc2ccccn2)cc1"                                                      
DN7 SMILES           CACTVS               3.385 "OC(=O)c1ccc(Oc2ccccn2)cc1"                                                      
DN7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)Oc2ccc(cc2)C(=O)O"                                                    
DN7 SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)Oc2ccc(cc2)C(=O)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 
DN7 "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(pyridin-2-yl)oxy]benzoic acid" 
DN7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-pyridin-2-yloxybenzoic acid"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DN7 "Create component" 2017-10-31 RCSB 
DN7 "Initial release"  2018-10-31 RCSB 
# 
