data_P80 # _chem_comp.id P80 _chem_comp.name "3-[(E)-2-nitroethenyl]phenol" _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 "(E)-1-(3'-hydroxyphenyl)-2-nitroethene" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-14 _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 P80 _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 3P80 _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 P80 C1 C1 C 0 1 N N N 5.790 -12.884 -24.289 -1.887 -0.381 0.002 C1 P80 1 P80 N1 N1 N 1 1 N N N 5.199 -13.954 -23.808 -3.288 0.097 0.003 N1 P80 2 P80 O1 O1 O 0 1 N N N 4.236 -14.644 -24.601 -4.205 -0.705 0.012 O1 P80 3 P80 C2 C2 C 0 1 N N N 6.753 -12.190 -23.565 -0.889 0.491 -0.007 C2 P80 4 P80 O2 O2 O -1 1 N N N 5.511 -14.404 -22.512 -3.524 1.291 -0.005 O2 P80 5 P80 "C1'" "C1'" C 0 1 Y N N 7.361 -11.027 -24.050 0.510 0.014 -0.008 "C1'" P80 6 P80 "C2'" "C2'" C 0 1 Y N N 8.333 -10.399 -23.282 1.561 0.930 -0.018 "C2'" P80 7 P80 "C3'" "C3'" C 0 1 Y N N 8.928 -9.225 -23.728 2.869 0.476 -0.018 "C3'" P80 8 P80 "O3'" "O3'" O 0 1 N N N 9.853 -8.628 -22.951 3.897 1.365 -0.028 "O3'" P80 9 P80 "C4'" "C4'" C 0 1 Y N N 8.550 -8.659 -24.938 3.132 -0.887 -0.008 "C4'" P80 10 P80 "C5'" "C5'" C 0 1 Y N N 7.568 -9.274 -25.710 2.090 -1.796 0.002 "C5'" P80 11 P80 "C6'" "C6'" C 0 1 Y N N 6.975 -10.444 -25.259 0.783 -1.354 0.007 "C6'" P80 12 P80 H1 H1 H 0 1 N N N 5.520 -12.534 -25.274 -1.678 -1.441 0.014 H1 P80 13 P80 H2 H2 H 0 1 N N N 7.042 -12.562 -22.593 -1.099 1.551 -0.014 H2 P80 14 P80 "H2'" "H2'" H 0 1 N N N 8.628 -10.825 -22.334 1.356 1.990 -0.026 "H2'" P80 15 P80 "HO3'" "HO3'" H 0 0 N N N 10.169 -7.842 -23.381 4.197 1.629 0.853 "HO3'" P80 16 P80 "H4'" "H4'" H 0 1 N N N 9.015 -7.746 -25.279 4.153 -1.239 -0.008 "H4'" P80 17 P80 "H5'" "H5'" H 0 1 N N N 7.270 -8.843 -26.654 2.300 -2.856 0.009 "H5'" P80 18 P80 "H6'" "H6'" H 0 1 N N N 6.203 -10.911 -25.852 -0.029 -2.067 0.015 "H6'" P80 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 P80 C1 N1 SING N N 1 P80 C1 C2 DOUB N E 2 P80 N1 O2 SING N N 3 P80 O1 N1 DOUB N N 4 P80 "C1'" C2 SING N N 5 P80 "C1'" "C2'" SING Y N 6 P80 "C3'" "C2'" DOUB Y N 7 P80 "C3'" "O3'" SING N N 8 P80 "C4'" "C3'" SING Y N 9 P80 "C5'" "C4'" DOUB Y N 10 P80 "C5'" "C6'" SING Y N 11 P80 "C6'" "C1'" DOUB Y N 12 P80 C1 H1 SING N N 13 P80 C2 H2 SING N N 14 P80 "C2'" "H2'" SING N N 15 P80 "O3'" "HO3'" SING N N 16 P80 "C4'" "H4'" SING N N 17 P80 "C5'" "H5'" SING N N 18 P80 "C6'" "H6'" SING N N 19 # # 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 P80 SMILES ACDLabs 12.01 "[O-][N+](=O)/C=C/c1cc(O)ccc1" P80 SMILES_CANONICAL CACTVS 3.370 "Oc1cccc(/C=C/[N+]([O-])=O)c1" P80 SMILES CACTVS 3.370 "Oc1cccc(C=C[N+]([O-])=O)c1" P80 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)O)/C=C/[N+](=O)[O-]" P80 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)O)C=C[N+](=O)[O-]" P80 InChI InChI 1.03 "InChI=1S/C8H7NO3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H/b5-4+" P80 InChIKey InChI 1.03 DHTXBJQMDPODIB-SNAWJCMRSA-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 P80 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(E)-2-nitroethenyl]phenol" P80 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-[(E)-2-nitroethenyl]phenol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P80 "Create component" 2010-10-14 RCSB P80 "Modify aromatic_flag" 2011-06-04 RCSB P80 "Modify descriptor" 2011-06-04 RCSB P80 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id P80 _pdbx_chem_comp_synonyms.name "(E)-1-(3'-hydroxyphenyl)-2-nitroethene" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##