data_8PJ # _chem_comp.id 8PJ _chem_comp.name 3-nitropyridin-2-ol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H4 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-24 _chem_comp.pdbx_modified_date 2017-03-10 _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 140.097 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8PJ _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 5PHJ _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 8PJ N1 N1 N 0 1 Y N N -16.444 9.256 15.392 1.851 -0.942 -0.015 N1 8PJ 1 8PJ C4 C1 C 0 1 Y N N -15.904 8.802 16.514 0.528 -0.916 -0.015 C4 8PJ 2 8PJ C5 C2 C 0 1 Y N N -15.787 10.142 14.619 2.565 0.167 -0.003 C5 8PJ 3 8PJ C1 C3 C 0 1 Y N N -14.541 10.593 14.981 1.952 1.404 0.010 C1 8PJ 4 8PJ C2 C4 C 0 1 Y N N -13.962 10.133 16.144 0.566 1.475 0.011 C2 8PJ 5 8PJ C3 C5 C 0 1 Y N N -14.636 9.242 16.912 -0.155 0.293 -0.003 C3 8PJ 6 8PJ O1 O1 O 0 1 N N N -16.584 7.911 17.277 -0.167 -2.081 -0.029 O1 8PJ 7 8PJ N2 N2 N 1 1 N N N -14.033 8.754 18.149 -1.635 0.318 -0.004 N2 8PJ 8 8PJ O2 O2 O 0 1 N N N -12.945 9.184 18.499 -2.227 1.382 0.007 O2 8PJ 9 8PJ O3 O3 O -1 1 N N N -14.614 7.927 18.835 -2.261 -0.727 -0.016 O3 8PJ 10 8PJ H1 H1 H 0 1 N N N -16.243 10.500 13.708 3.644 0.107 -0.003 H1 8PJ 11 8PJ H2 H2 H 0 1 N N N -14.018 11.304 14.358 2.544 2.307 0.021 H2 8PJ 12 8PJ H4 H4 H 0 1 N N N -12.983 10.478 16.440 0.061 2.430 0.021 H4 8PJ 13 8PJ H3 H3 H 0 1 N N N -16.062 7.680 18.036 -0.369 -2.428 0.851 H3 8PJ 14 # 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 8PJ C5 C1 SING Y N 1 8PJ C5 N1 DOUB Y N 2 8PJ C1 C2 DOUB Y N 3 8PJ N1 C4 SING Y N 4 8PJ C2 C3 SING Y N 5 8PJ C4 C3 DOUB Y N 6 8PJ C4 O1 SING N N 7 8PJ C3 N2 SING N N 8 8PJ N2 O2 DOUB N N 9 8PJ N2 O3 SING N N 10 8PJ C5 H1 SING N N 11 8PJ C1 H2 SING N N 12 8PJ C2 H4 SING N N 13 8PJ O1 H3 SING N N 14 # 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 8PJ InChI InChI 1.03 "InChI=1S/C5H4N2O3/c8-5-4(7(9)10)2-1-3-6-5/h1-3H,(H,6,8)" 8PJ InChIKey InChI 1.03 BOAFCICMVMFLIT-UHFFFAOYSA-N 8PJ SMILES_CANONICAL CACTVS 3.385 "Oc1ncccc1[N+]([O-])=O" 8PJ SMILES CACTVS 3.385 "Oc1ncccc1[N+]([O-])=O" 8PJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(nc1)O)[N+](=O)[O-]" 8PJ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(nc1)O)[N+](=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 8PJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 3-nitropyridin-2-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 8PJ "Create component" 2017-02-24 RCSB 8PJ "Initial release" 2017-03-15 RCSB #