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 #