data_NS8 # _chem_comp.id NS8 _chem_comp.name "trans beta nitrostyrene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-16 _chem_comp.pdbx_modified_date 2016-03-04 _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 149.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NS8 _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 5CLO _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 NS8 OAA O1 O -1 1 N N N -26.974 -70.272 83.404 -3.241 -1.092 -0.002 OAA NS8 1 NS8 NAK N1 N 1 1 N N N -27.934 -70.039 84.102 -2.876 0.070 -0.001 NAK NS8 2 NS8 OAB O2 O 0 1 N N N -28.510 -70.955 84.604 -3.700 0.967 0.004 OAB NS8 3 NS8 CAD C1 C 0 1 N N N -28.310 -68.734 84.420 -1.431 0.392 -0.001 CAD NS8 4 NS8 CAC C2 C 0 1 N N N -27.923 -67.753 83.637 -0.535 -0.585 -0.000 CAC NS8 5 NS8 CAJ C3 C 0 1 Y N N -28.171 -66.376 84.020 0.908 -0.263 0.001 CAJ NS8 6 NS8 CAH C4 C 0 1 Y N N -28.075 -66.043 85.345 1.854 -1.289 0.001 CAH NS8 7 NS8 CAF C5 C 0 1 Y N N -28.288 -64.751 85.711 3.200 -0.982 0.001 CAF NS8 8 NS8 CAE C6 C 0 1 Y N N -28.569 -63.806 84.769 3.611 0.339 0.001 CAE NS8 9 NS8 CAG C7 C 0 1 Y N N -28.639 -64.156 83.473 2.678 1.360 0.001 CAG NS8 10 NS8 CAI C8 C 0 1 Y N N -28.435 -65.439 83.079 1.330 1.067 -0.005 CAI NS8 11 NS8 H1 H1 H 0 1 N N N -28.909 -68.533 85.296 -1.108 1.422 -0.000 H1 NS8 12 NS8 H2 H2 H 0 1 N N N -27.420 -67.972 82.707 -0.858 -1.615 -0.001 H2 NS8 13 NS8 H3 H3 H 0 1 N N N -27.835 -66.792 86.085 1.534 -2.320 0.001 H3 NS8 14 NS8 H4 H4 H 0 1 N N N -28.234 -64.472 86.753 3.933 -1.775 0.001 H4 NS8 15 NS8 H5 H5 H 0 1 N N N -28.735 -62.780 85.063 4.665 0.574 0.002 H5 NS8 16 NS8 H6 H6 H 0 1 N N N -28.862 -63.403 82.732 3.005 2.389 0.001 H6 NS8 17 NS8 H7 H7 H 0 1 N N N -28.482 -65.707 82.034 0.602 1.865 -0.005 H7 NS8 18 # 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 NS8 CAI CAG DOUB Y N 1 NS8 CAI CAJ SING Y N 2 NS8 OAA NAK SING N N 3 NS8 CAG CAE SING Y N 4 NS8 CAC CAJ SING N N 5 NS8 CAC CAD DOUB N E 6 NS8 CAJ CAH DOUB Y N 7 NS8 NAK CAD SING N N 8 NS8 NAK OAB DOUB N N 9 NS8 CAE CAF DOUB Y N 10 NS8 CAH CAF SING Y N 11 NS8 CAD H1 SING N N 12 NS8 CAC H2 SING N N 13 NS8 CAH H3 SING N N 14 NS8 CAF H4 SING N N 15 NS8 CAE H5 SING N N 16 NS8 CAG H6 SING N N 17 NS8 CAI H7 SING N N 18 # 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 NS8 SMILES ACDLabs 12.01 "[O-][N+]([C@H]=Cc1ccccc1)=O" NS8 InChI InChI 1.03 "InChI=1S/C8H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+" NS8 InChIKey InChI 1.03 PIAOLBVUVDXHHL-VOTSOKGWSA-N NS8 SMILES_CANONICAL CACTVS 3.385 "[O-][N+](=O)/C=C/c1ccccc1" NS8 SMILES CACTVS 3.385 "[O-][N+](=O)C=Cc1ccccc1" NS8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)/C=C/[N+](=O)[O-]" NS8 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C=C[N+](=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 NS8 "SYSTEMATIC NAME" ACDLabs 12.01 "[(E)-2-nitroethenyl]benzene" NS8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(E)-2-nitroethenyl]benzene" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NS8 "Create component" 2015-07-16 EBI NS8 "Initial release" 2016-03-09 RCSB #