data_OPO # _chem_comp.id OPO _chem_comp.name O-NITROPHENOL _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-19 _chem_comp.pdbx_modified_date 2015-09-25 _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 139.109 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OPO _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 4V0Z _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 OPO O3 O3 O -1 1 N N N 16.545 46.771 95.322 2.203 -1.401 -0.004 O3 OPO 1 OPO N1 N1 N 1 1 N N N 17.357 47.856 95.640 1.626 -0.328 0.006 N1 OPO 2 OPO O2 O2 O 0 1 N N N 17.002 49.121 95.202 2.267 0.708 0.012 O2 OPO 3 OPO C1 C1 C 0 1 Y N N 18.510 47.673 96.414 0.147 -0.283 0.006 C1 OPO 4 OPO C2 C2 C 0 1 Y N N 19.604 48.517 96.280 -0.511 0.939 0.017 C2 OPO 5 OPO OH OH O 0 1 N N N 19.586 49.534 95.355 0.202 2.095 0.029 OH OPO 6 OPO C6 C6 C 0 1 Y N N 18.527 46.636 97.349 -0.580 -1.457 -0.012 C6 OPO 7 OPO C5 C5 C 0 1 Y N N 19.646 46.410 98.138 -1.963 -1.416 -0.013 C5 OPO 8 OPO C4 C4 C 0 1 Y N N 20.749 47.236 98.002 -2.620 -0.200 0.003 C4 OPO 9 OPO C3 C3 C 0 1 Y N N 20.723 48.282 97.075 -1.897 0.977 0.016 C3 OPO 10 OPO H6 H6 H 0 1 N N N 17.659 46.003 97.459 -0.069 -2.408 -0.025 H6 OPO 11 OPO HH HH H 0 1 N N N 18.696 49.670 95.050 0.409 2.439 -0.851 HH OPO 12 OPO H3 H3 H 0 1 N N N 21.588 48.921 96.973 -2.412 1.927 0.024 H3 OPO 13 OPO H5 H5 H 0 1 N N N 19.656 45.598 98.851 -2.529 -2.335 -0.027 H5 OPO 14 OPO H4 H4 H 0 1 N N N 21.626 47.073 98.610 -3.700 -0.170 0.002 H4 OPO 15 # 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 OPO O3 N1 SING N N 1 OPO N1 O2 DOUB N N 2 OPO N1 C1 SING N N 3 OPO C1 C2 SING Y N 4 OPO C1 C6 DOUB Y N 5 OPO C2 OH SING N N 6 OPO C2 C3 DOUB Y N 7 OPO C6 C5 SING Y N 8 OPO C5 C4 DOUB Y N 9 OPO C4 C3 SING Y N 10 OPO C6 H6 SING N N 11 OPO OH HH SING N N 12 OPO C3 H3 SING N N 13 OPO C5 H5 SING N N 14 OPO C4 H4 SING N N 15 # 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 OPO SMILES ACDLabs 12.01 "O=[N+]([O-])c1ccccc1O" OPO InChI InChI 1.03 "InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H" OPO InChIKey InChI 1.03 IQUPABOKLQSFBK-UHFFFAOYSA-N OPO SMILES_CANONICAL CACTVS 3.385 "Oc1ccccc1[N+]([O-])=O" OPO SMILES CACTVS 3.385 "Oc1ccccc1[N+]([O-])=O" OPO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)[N+](=O)[O-])O" OPO SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)[N+](=O)[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 OPO "SYSTEMATIC NAME" ACDLabs 12.01 2-nitrophenol OPO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 2-nitrophenol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OPO "Create component" 2014-09-19 EBI OPO "Initial release" 2015-09-30 RCSB #