data_4PO # _chem_comp.id 4PO _chem_comp.name "alpha-(4-pyridyl-1-oxide)-N-tert-butylnitrone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 4-POBN _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-21 _chem_comp.pdbx_modified_date 2020-06-17 _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 194.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4PO _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 3L8W _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 4PO C1 C1 C 0 1 N N N 37.279 56.883 48.613 -3.259 -0.669 1.419 C1 4PO 1 4PO N1 N1 N 1 1 N N N 34.811 57.126 47.870 -1.556 0.218 -0.096 N1 4PO 2 4PO O1 O1 O -1 1 N N N 33.968 57.441 46.910 -1.177 1.358 -0.298 O1 4PO 3 4PO C2 C2 C 0 1 N N N 36.577 58.601 47.041 -3.418 -1.053 -1.045 C2 4PO 4 4PO N2 N2 N 1 1 Y N N 30.657 56.854 50.852 3.422 0.111 0.022 N2 4PO 5 4PO O2 O2 O -1 1 N N N 29.531 56.694 51.485 4.808 0.400 0.031 O2 4PO 6 4PO C3 C3 C 0 1 N N N 36.422 56.252 46.354 -3.780 1.236 -0.111 C3 4PO 7 4PO C4 C4 C 0 1 N N N 36.261 57.193 47.545 -2.988 -0.064 0.041 C4 4PO 8 4PO C5 C5 C 0 1 N N N 34.392 57.196 49.269 -0.693 -0.747 -0.001 C5 4PO 9 4PO C6 C6 C 0 1 Y N N 33.099 57.115 49.716 0.748 -0.446 0.007 C6 4PO 10 4PO C7 C7 C 0 1 Y N N 31.975 57.324 48.911 1.205 0.880 0.104 C7 4PO 11 4PO C8 C8 C 0 1 Y N N 30.728 57.193 49.535 2.544 1.120 0.108 C8 4PO 12 4PO C9 C9 C 0 1 Y N N 31.779 56.667 51.636 3.021 -1.163 -0.077 C9 4PO 13 4PO C10 C10 C 0 1 Y N N 33.003 56.843 51.055 1.698 -1.478 -0.088 C10 4PO 14 4PO H1 H1 H 0 1 N N N 38.292 56.982 48.195 -2.953 0.035 2.192 H1 4PO 15 4PO H1A H1A H 0 1 N N N 37.157 57.586 49.450 -4.324 -0.879 1.520 H1A 4PO 16 4PO H1B H1B H 0 1 N N N 37.131 55.854 48.973 -2.694 -1.595 1.527 H1B 4PO 17 4PO H2 H2 H 0 1 N N N 35.860 58.879 46.255 -4.483 -1.263 -0.943 H2 4PO 18 4PO H2A H2A H 0 1 N N N 36.502 59.314 47.875 -3.224 -0.622 -2.027 H2A 4PO 19 4PO H2B H2B H 0 1 N N N 37.597 58.623 46.630 -2.853 -1.979 -0.937 H2B 4PO 20 4PO H3 H3 H 0 1 N N N 35.670 56.496 45.589 -3.474 1.940 0.662 H3 4PO 21 4PO H3A H3A H 0 1 N N N 37.430 56.369 45.928 -3.587 1.667 -1.093 H3A 4PO 22 4PO H3B H3B H 0 1 N N N 36.282 55.213 46.686 -4.845 1.026 -0.010 H3B 4PO 23 4PO H5 H5 H 0 1 N N N 35.166 57.322 50.012 -1.031 -1.770 0.072 H5 4PO 24 4PO H7 H7 H 0 1 N N N 32.064 57.573 47.864 0.503 1.697 0.173 H7 4PO 25 4PO H8 H8 H 0 1 N N N 29.822 57.361 48.971 2.904 2.136 0.183 H8 4PO 26 4PO H9 H9 H 0 1 N N N 31.691 56.390 52.676 3.758 -1.950 -0.150 H9 4PO 27 4PO H10 H10 H 0 1 N N N 33.898 56.767 51.654 1.381 -2.508 -0.163 H10 4PO 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 4PO C1 C4 SING N N 1 4PO N1 O1 SING N N 2 4PO N1 C4 SING N N 3 4PO N1 C5 DOUB N N 4 4PO C2 C4 SING N N 5 4PO N2 O2 SING N N 6 4PO N2 C8 DOUB Y Z 7 4PO N2 C9 SING Y N 8 4PO C3 C4 SING N N 9 4PO C5 C6 SING N N 10 4PO C6 C7 DOUB Y N 11 4PO C6 C10 SING Y N 12 4PO C7 C8 SING Y N 13 4PO C9 C10 DOUB Y N 14 4PO C1 H1 SING N N 15 4PO C1 H1A SING N N 16 4PO C1 H1B SING N N 17 4PO C2 H2 SING N N 18 4PO C2 H2A SING N N 19 4PO C2 H2B SING N N 20 4PO C3 H3 SING N N 21 4PO C3 H3A SING N N 22 4PO C3 H3B SING N N 23 4PO C5 H5 SING N N 24 4PO C7 H7 SING N N 25 4PO C8 H8 SING N N 26 4PO C9 H9 SING N N 27 4PO C10 H10 SING N N 28 # # 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 4PO SMILES_CANONICAL CACTVS 3.352 "CC(C)(C)[N+](/[O-])=C/c1cc[n+]([O-])cc1" 4PO SMILES CACTVS 3.352 "CC(C)(C)[N+]([O-])=Cc1cc[n+]([O-])cc1" 4PO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(C)/[N+](=C/c1cc[n+](cc1)[O-])/[O-]" 4PO SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(C)[N+](=Cc1cc[n+](cc1)[O-])[O-]" 4PO InChI InChI 1.03 "InChI=1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3/b12-8-" 4PO InChIKey InChI 1.03 RNRMWTCECDHNQU-WQLSENKSSA-N # _pdbx_chem_comp_identifier.comp_id 4PO _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "N-tert-butyl-1-(1-oxidanidylpyridin-1-ium-4-yl)methanimine oxide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4PO "Create component" 2010-01-21 PDBJ 4PO "Modify aromatic_flag" 2011-06-04 RCSB 4PO "Modify descriptor" 2011-06-04 RCSB 4PO "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4PO _pdbx_chem_comp_synonyms.name 4-POBN _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##