data_3OP # _chem_comp.id 3OP _chem_comp.name "3,3'-oxydipyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-14 _chem_comp.pdbx_modified_date 2013-11-22 _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 172.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3OP _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 4NJB _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 3OP C4 C4 C 0 1 Y N N -24.620 5.367 30.101 -1.185 -0.528 0.007 C4 3OP 1 3OP C5 C5 C 0 1 Y N N -22.156 5.061 27.884 1.758 -0.301 1.219 C5 3OP 2 3OP C6 C6 C 0 1 Y N N -25.166 4.722 31.176 -1.110 0.861 0.009 C6 3OP 3 3OP C7 C7 C 0 1 Y N N -21.607 4.341 26.925 2.978 0.353 1.175 C7 3OP 4 3OP C8 C8 C 0 1 Y N N -26.519 4.803 31.360 -2.291 1.585 0.003 C8 3OP 5 3OP C9 C9 C 0 1 Y N N -21.665 3.020 27.042 3.540 0.653 -0.052 C9 3OP 6 3OP C10 C10 C 0 1 Y N N -27.255 5.521 30.456 -3.497 0.909 -0.006 C10 3OP 7 3OP N12 N12 N 0 1 Y N N -26.656 6.137 29.405 -3.533 -0.410 -0.007 N12 3OP 8 3OP C2 C2 C 0 1 Y N N -25.367 6.044 29.252 -2.433 -1.135 -0.001 C2 3OP 9 3OP O13 O13 O 0 1 N N N -23.306 5.303 29.906 -0.053 -1.280 0.008 O13 3OP 10 3OP C3 C3 C 0 1 Y N N -22.781 4.512 28.935 1.142 -0.633 0.016 C3 3OP 11 3OP N11 N11 N 0 1 Y N N -22.301 2.463 28.093 2.931 0.324 -1.174 N11 3OP 12 3OP C1 C1 C 0 1 Y N N -22.831 3.215 29.019 1.766 -0.293 -1.176 C1 3OP 13 3OP H1 H1 H 0 1 N N N -22.100 6.138 27.820 1.298 -0.552 2.163 H1 3OP 14 3OP H2 H2 H 0 1 N N N -24.546 4.164 31.861 -0.153 1.363 0.017 H2 3OP 15 3OP H3 H3 H 0 1 N N N -21.129 4.808 26.077 3.485 0.627 2.089 H3 3OP 16 3OP H4 H4 H 0 1 N N N -26.994 4.313 32.197 -2.271 2.665 0.004 H4 3OP 17 3OP H5 H5 H 0 1 N N N -21.203 2.391 26.295 4.491 1.163 -0.091 H5 3OP 18 3OP H6 H6 H 0 1 N N N -28.325 5.598 30.581 -4.421 1.467 -0.011 H6 3OP 19 3OP H7 H7 H 0 1 N N N -24.899 6.533 28.410 -2.503 -2.213 -0.003 H7 3OP 20 3OP H8 H8 H 0 1 N N N -23.317 2.754 29.866 1.298 -0.547 -2.116 H8 3OP 21 # 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 3OP C7 C9 DOUB Y N 1 3OP C7 C5 SING Y N 2 3OP C9 N11 SING Y N 3 3OP C5 C3 DOUB Y N 4 3OP N11 C1 DOUB Y N 5 3OP C3 C1 SING Y N 6 3OP C3 O13 SING N N 7 3OP C2 N12 DOUB Y N 8 3OP C2 C4 SING Y N 9 3OP N12 C10 SING Y N 10 3OP O13 C4 SING N N 11 3OP C4 C6 DOUB Y N 12 3OP C10 C8 DOUB Y N 13 3OP C6 C8 SING Y N 14 3OP C5 H1 SING N N 15 3OP C6 H2 SING N N 16 3OP C7 H3 SING N N 17 3OP C8 H4 SING N N 18 3OP C9 H5 SING N N 19 3OP C10 H6 SING N N 20 3OP C2 H7 SING N N 21 3OP C1 H8 SING N N 22 # 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 3OP SMILES ACDLabs 12.01 "O(c1cnccc1)c2cccnc2" 3OP InChI InChI 1.03 "InChI=1S/C10H8N2O/c1-3-9(7-11-5-1)13-10-4-2-6-12-8-10/h1-8H" 3OP InChIKey InChI 1.03 VZUJTDYSGISPLP-UHFFFAOYSA-N 3OP SMILES_CANONICAL CACTVS 3.385 "O(c1cccnc1)c2cccnc2" 3OP SMILES CACTVS 3.385 "O(c1cccnc1)c2cccnc2" 3OP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cnc1)Oc2cccnc2" 3OP SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cnc1)Oc2cccnc2" # 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 3OP "SYSTEMATIC NAME" ACDLabs 12.01 "3,3'-oxydipyridine" 3OP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 3-pyridin-3-yloxypyridine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3OP "Create component" 2013-11-14 PDBJ 3OP "Initial release" 2013-11-27 RCSB #