data_P81 # _chem_comp.id P81 _chem_comp.name "4-[(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-(4'-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 P81 _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 3P81 _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 P81 C1 C1 C 0 1 N N N 22.302 10.634 16.526 -1.900 0.401 0.002 C1 P81 1 P81 N1 N1 N 1 1 N N N 22.873 11.406 15.671 -3.356 0.133 0.003 N1 P81 2 P81 O1 O1 O 0 1 N N N 23.102 12.739 15.924 -3.764 -1.015 0.006 O1 P81 3 P81 C2 C2 C 0 1 N N N 21.936 11.081 17.735 -1.040 -0.609 0.004 C2 P81 4 P81 O2 O2 O -1 1 N N N 23.219 10.982 14.591 -4.146 1.060 0.001 O2 P81 5 P81 "C1'" "C1'" C 0 1 Y N N 21.220 10.295 18.771 0.414 -0.341 -0.004 "C1'" P81 6 P81 "C2'" "C2'" C 0 1 Y N N 20.843 8.955 18.639 0.883 0.973 -0.007 "C2'" P81 7 P81 "C3'" "C3'" C 0 1 Y N N 20.112 8.344 19.660 2.240 1.219 -0.014 "C3'" P81 8 P81 "C4'" "C4'" C 0 1 Y N N 19.734 9.075 20.773 3.138 0.160 -0.018 "C4'" P81 9 P81 "O4'" "O4'" O 0 1 N N N 19.008 8.515 21.735 4.475 0.406 -0.025 "O4'" P81 10 P81 "C5'" "C5'" C 0 1 Y N N 20.109 10.408 20.905 2.675 -1.149 -0.014 "C5'" P81 11 P81 "C6'" "C6'" C 0 1 Y N N 20.834 11.018 19.894 1.320 -1.402 -0.001 "C6'" P81 12 P81 H1 H1 H 0 1 N N N 22.113 9.603 16.264 -1.538 1.418 -0.005 H1 P81 13 P81 H2 H2 H 0 1 N N N 22.184 12.104 17.977 -1.402 -1.626 0.011 H2 P81 14 P81 "H2'" "H2'" H 0 1 N N N 21.115 8.397 17.755 0.184 1.797 -0.005 "H2'" P81 15 P81 "H3'" "H3'" H 0 1 N N N 19.842 7.301 19.581 2.604 2.235 -0.017 "H3'" P81 16 P81 "HO4'" "HO4'" H 0 0 N N N 18.840 9.154 22.418 4.866 0.478 0.857 "HO4'" P81 17 P81 "H5'" "H5'" H 0 1 N N N 19.837 10.964 21.790 3.377 -1.969 -0.016 "H5'" P81 18 P81 "H6'" "H6'" H 0 1 N N N 21.101 12.061 19.979 0.961 -2.421 0.006 "H6'" P81 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 P81 C1 C2 DOUB N E 1 P81 N1 C1 SING N N 2 P81 N1 O1 DOUB N N 3 P81 C2 "C1'" SING N N 4 P81 O2 N1 SING N N 5 P81 "C1'" "C6'" SING Y N 6 P81 "C2'" "C1'" DOUB Y N 7 P81 "C2'" "C3'" SING Y N 8 P81 "C3'" "C4'" DOUB Y N 9 P81 "C4'" "C5'" SING Y N 10 P81 "C4'" "O4'" SING N N 11 P81 "C6'" "C5'" DOUB Y N 12 P81 C1 H1 SING N N 13 P81 C2 H2 SING N N 14 P81 "C2'" "H2'" SING N N 15 P81 "C3'" "H3'" SING N N 16 P81 "O4'" "HO4'" SING N N 17 P81 "C5'" "H5'" SING N N 18 P81 "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 P81 SMILES ACDLabs 12.01 "[O-][N+](=O)/C=C/c1ccc(O)cc1" P81 SMILES_CANONICAL CACTVS 3.370 "Oc1ccc(cc1)/C=C/[N+]([O-])=O" P81 SMILES CACTVS 3.370 "Oc1ccc(cc1)C=C[N+]([O-])=O" P81 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1/C=C/[N+](=O)[O-])O" P81 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C=C[N+](=O)[O-])O" P81 InChI InChI 1.03 "InChI=1S/C8H7NO3/c10-8-3-1-7(2-4-8)5-6-9(11)12/h1-6,10H/b6-5+" P81 InChIKey InChI 1.03 CTJKRKMPTRJAIT-AATRIKPKSA-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 P81 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(E)-2-nitroethenyl]phenol" P81 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[(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 P81 "Create component" 2010-10-14 RCSB P81 "Modify aromatic_flag" 2011-06-04 RCSB P81 "Modify descriptor" 2011-06-04 RCSB P81 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id P81 _pdbx_chem_comp_synonyms.name "(E)-1-(4'-hydroxyphenyl)-2-nitroethene" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##