data_SNO # _chem_comp.id SNO _chem_comp.name "(S)-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 "(2S)-2-(4-NITROPHENYL)OXIRANE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-05-20 _chem_comp.pdbx_modified_date 2021-03-01 _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 SNO _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 1ZO8 _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 SNO C1 C1 C 0 1 Y N N 14.796 25.200 70.131 1.364 -0.020 -0.032 C1 SNO 1 SNO C2 C2 C 0 1 Y N N 13.979 26.303 70.394 0.779 -1.272 -0.076 C2 SNO 2 SNO C3 C3 C 0 1 Y N N 14.284 27.120 71.494 -0.594 -1.391 -0.186 C3 SNO 3 SNO C4 C4 C 0 1 Y N N 15.396 26.845 72.327 -1.382 -0.257 -0.252 C4 SNO 4 SNO C5 C5 C 0 1 Y N N 16.203 25.729 72.037 -0.798 0.995 -0.207 C5 SNO 5 SNO C6 C6 C 0 1 Y N N 15.908 24.897 70.937 0.575 1.113 -0.093 C6 SNO 6 SNO C7 C7 C 0 1 N N S 15.730 27.709 73.495 -2.879 -0.386 -0.373 C7 SNO 7 SNO C8 C8 C 0 1 N N N 15.375 29.113 73.514 -3.717 -0.179 0.890 C8 SNO 8 SNO N1 N1 N 1 1 N N N 14.476 24.329 68.968 2.834 0.107 0.086 N1 SNO 9 SNO O1 O1 O -1 1 N N N 13.499 24.613 68.278 3.528 -0.892 0.144 O1 SNO 10 SNO O2 O2 O 0 1 N N N 15.201 23.357 68.740 3.349 1.210 0.120 O2 SNO 11 SNO O3 O3 O 0 1 N N N 14.651 28.168 74.321 -3.667 0.787 -0.164 O3 SNO 12 SNO H22 2H2 H 0 1 N N N 13.113 26.524 69.748 1.395 -2.158 -0.024 H22 SNO 13 SNO H33 3H3 H 0 1 N N N 13.641 27.990 71.707 -1.050 -2.369 -0.221 H33 SNO 14 SNO H55 5H5 H 0 1 N N N 17.073 25.505 72.677 -1.414 1.881 -0.259 H55 SNO 15 SNO H66 6H6 H 0 1 N N N 16.539 24.021 70.710 1.031 2.092 -0.058 H66 SNO 16 SNO H77 7H7 H 0 1 N N N 16.685 27.154 73.647 -3.233 -1.113 -1.104 H77 SNO 17 SNO H81 1H8 H 0 1 N N N 15.100 29.871 72.744 -4.628 -0.768 0.997 H81 SNO 18 SNO H82 2H8 H 0 1 N N N 15.922 30.065 73.708 -3.191 0.051 1.816 H82 SNO 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 SNO C1 C2 DOUB Y N 1 SNO C1 C6 SING Y N 2 SNO C1 N1 SING N N 3 SNO C2 C3 SING Y N 4 SNO C2 H22 SING N N 5 SNO C3 C4 DOUB Y N 6 SNO C3 H33 SING N N 7 SNO C4 C5 SING Y N 8 SNO C4 C7 SING N N 9 SNO C5 C6 DOUB Y N 10 SNO C5 H55 SING N N 11 SNO C6 H66 SING N N 12 SNO C7 C8 SING N N 13 SNO C7 O3 SING N N 14 SNO C7 H77 SING N N 15 SNO C8 O3 SING N N 16 SNO C8 H81 SING N N 17 SNO C8 H82 SING N N 18 SNO N1 O1 SING N N 19 SNO 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 SNO SMILES ACDLabs 10.04 "[O-][N+](=O)c1ccc(cc1)C2OC2" SNO SMILES_CANONICAL CACTVS 3.341 "[O-][N+](=O)c1ccc(cc1)[C@H]2CO2" SNO SMILES CACTVS 3.341 "[O-][N+](=O)c1ccc(cc1)[CH]2CO2" SNO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1[C@H]2CO2)[N+](=O)[O-]" SNO SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C2CO2)[N+](=O)[O-]" SNO 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-/m1/s1" SNO InChIKey InChI 1.03 YKIUTLHCSNCTDZ-MRVPVSSYSA-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 SNO "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-(4-nitrophenyl)oxirane" SNO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-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 SNO "Create component" 2005-05-20 RCSB SNO "Modify descriptor" 2011-06-04 RCSB SNO "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SNO _pdbx_chem_comp_synonyms.name "(2S)-2-(4-NITROPHENYL)OXIRANE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##