data_RNO # _chem_comp.id RNO _chem_comp.name "(R)-PARA-NITROSTYRENE OXIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2R)-2-(4-NITROPHENYL)OXIRANE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-05-20 _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 165.146 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RNO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1ZMT _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 RNO C1 C1 C 0 1 Y N N 41.136 3.939 8.568 1.363 -0.018 0.035 C1 RNO 1 RNO C2 C2 C 0 1 Y N N 41.572 3.428 9.790 0.769 -1.265 0.087 C2 RNO 2 RNO C3 C3 C 0 1 Y N N 42.185 4.305 10.702 -0.604 -1.373 0.205 C3 RNO 3 RNO C4 C4 C 0 1 Y N N 42.365 5.674 10.417 -1.383 -0.233 0.273 C4 RNO 4 RNO C5 C5 C 0 1 Y N N 41.920 6.165 9.178 -0.788 1.015 0.223 C5 RNO 5 RNO C6 C6 C 0 1 Y N N 41.303 5.300 8.248 0.585 1.122 0.109 C6 RNO 6 RNO C7 C7 C 0 1 N N R 43.005 6.601 11.403 -2.880 -0.349 0.402 C7 RNO 7 RNO C8 C8 C 0 1 N N N 44.134 6.230 12.234 -3.715 -0.254 -0.877 C8 RNO 8 RNO N1 N1 N 1 1 N N N 40.477 3.020 7.586 2.834 0.096 -0.092 N1 RNO 9 RNO O1 O1 O -1 1 N N N 40.341 1.838 7.888 3.520 -0.908 -0.151 O1 RNO 10 RNO O2 O2 O 0 1 N N N 40.094 3.479 6.514 3.357 1.195 -0.142 O2 RNO 11 RNO O3 O3 O 0 1 N N N 42.813 6.254 12.788 -3.667 0.801 0.089 O3 RNO 12 RNO H2 H2 H 0 1 N N N 41.435 2.359 10.028 1.378 -2.156 0.033 H2 RNO 13 RNO H3 H3 H 0 1 N N N 42.535 3.907 11.669 -1.068 -2.347 0.245 H3 RNO 14 RNO H5 H5 H 0 1 N N N 42.055 7.232 8.934 -1.397 1.905 0.276 H5 RNO 15 RNO H6 H6 H 0 1 N N N 40.953 5.685 7.275 1.049 2.096 0.070 H6 RNO 16 RNO H7 H7 H 0 1 N N N 42.835 7.468 10.722 -3.236 -1.008 1.193 H7 RNO 17 RNO H81 1H8 H 0 1 N N N 44.947 5.470 12.166 -3.186 -0.106 -1.818 H81 RNO 18 RNO H82 2H8 H 0 1 N N N 45.108 6.703 12.497 -4.626 -0.849 -0.934 H82 RNO 19 # # 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 RNO C1 C2 DOUB Y N 1 RNO C1 C6 SING Y N 2 RNO C1 N1 SING N N 3 RNO C2 C3 SING Y N 4 RNO C2 H2 SING N N 5 RNO C3 C4 DOUB Y N 6 RNO C3 H3 SING N N 7 RNO C4 C5 SING Y N 8 RNO C4 C7 SING N N 9 RNO C5 C6 DOUB Y N 10 RNO C5 H5 SING N N 11 RNO C6 H6 SING N N 12 RNO C7 C8 SING N N 13 RNO C7 O3 SING N N 14 RNO C7 H7 SING N N 15 RNO C8 O3 SING N N 16 RNO C8 H81 SING N N 17 RNO C8 H82 SING N N 18 RNO N1 O1 SING N N 19 RNO N1 O2 DOUB N N 20 # # 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 RNO SMILES ACDLabs 10.04 "[O-][N+](=O)c1ccc(cc1)C2OC2" RNO SMILES_CANONICAL CACTVS 3.341 "[O-][N+](=O)c1ccc(cc1)[C@@H]2CO2" RNO SMILES CACTVS 3.341 "[O-][N+](=O)c1ccc(cc1)[CH]2CO2" RNO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1[C@@H]2CO2)[N+](=O)[O-]" RNO SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C2CO2)[N+](=O)[O-]" RNO InChI InChI 1.03 "InChI=1S/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2/t8-/m0/s1" RNO InChIKey InChI 1.03 YKIUTLHCSNCTDZ-QMMMGPOBSA-N # # 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 RNO "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-(4-nitrophenyl)oxirane" RNO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-(4-nitrophenyl)oxirane" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RNO "Create component" 2005-05-20 RCSB RNO "Modify descriptor" 2011-06-04 RCSB RNO "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RNO _pdbx_chem_comp_synonyms.name "(2R)-2-(4-NITROPHENYL)OXIRANE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##