data_1L5 # _chem_comp.id 1L5 _chem_comp.name "[(1E)-1-nitroprop-1-en-2-yl]benzene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-13 _chem_comp.pdbx_modified_date 2013-05-03 _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 163.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1L5 _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 4JIQ _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 1L5 C1 C1 C 0 1 N N N -0.021 1.434 9.509 -0.465 -0.374 0.113 C1 1L5 1 1L5 C2 C2 C 0 1 Y N N -1.298 1.063 10.214 0.990 -0.122 0.041 C2 1L5 2 1L5 C3 C3 C 0 1 Y N N -2.496 1.042 9.504 1.805 -0.941 -0.741 C3 1L5 3 1L5 C4 C4 C 0 1 Y N N -3.698 0.702 10.125 3.162 -0.700 -0.804 C4 1L5 4 1L5 C5 C5 C 0 1 Y N N -3.711 0.365 11.468 3.715 0.350 -0.093 C5 1L5 5 1L5 C6 C6 C 0 1 Y N N -2.512 0.375 12.172 2.912 1.166 0.684 C6 1L5 6 1L5 C7 C7 C 0 1 Y N N -1.312 0.715 11.553 1.553 0.940 0.751 C7 1L5 7 1L5 C8 C8 C 0 1 N N N -0.116 2.050 8.329 -1.317 0.515 -0.378 C8 1L5 8 1L5 O1 O1 O 0 1 N N N 0.800 2.117 6.417 -3.182 -0.570 0.528 O1 1L5 9 1L5 N N N 0 1 N N N 0.861 2.391 7.600 -2.772 0.338 -0.173 N 1L5 10 1L5 O O O 0 1 N N N 1.998 3.085 8.037 -3.559 1.100 -0.705 O 1L5 11 1L5 C C C 0 1 N N N 1.328 1.151 10.096 -0.979 -1.644 0.740 C 1L5 12 1L5 H1 H1 H 0 1 N N N -2.494 1.293 8.454 1.375 -1.761 -1.296 H1 1L5 13 1L5 H2 H2 H 0 1 N N N -4.618 0.702 9.559 3.794 -1.333 -1.409 H2 1L5 14 1L5 H3 H3 H 0 1 N N N -4.635 0.099 11.960 4.778 0.535 -0.146 H3 1L5 15 1L5 H4 H4 H 0 1 N N N -2.511 0.114 13.220 3.350 1.984 1.237 H4 1L5 16 1L5 H5 H5 H 0 1 N N N -0.392 0.707 12.118 0.927 1.580 1.354 H5 1L5 17 1L5 H6 H6 H 0 1 N N N -1.108 2.276 7.966 -0.949 1.369 -0.929 H6 1L5 18 1L5 H7 H7 H 0 1 N N N 1.208 0.642 11.064 -1.236 -1.457 1.782 H7 1L5 19 1L5 H8 H8 H 0 1 N N N 1.898 0.506 9.411 -1.865 -1.981 0.202 H8 1L5 20 1L5 H9 H9 H 0 1 N N N 1.869 2.097 10.244 -0.208 -2.413 0.688 H9 1L5 21 # 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 1L5 O1 N DOUB N N 1 1L5 N O DOUB N N 2 1L5 N C8 SING N N 3 1L5 C8 C1 DOUB N E 4 1L5 C3 C4 DOUB Y N 5 1L5 C3 C2 SING Y N 6 1L5 C1 C SING N N 7 1L5 C1 C2 SING N N 8 1L5 C4 C5 SING Y N 9 1L5 C2 C7 DOUB Y N 10 1L5 C5 C6 DOUB Y N 11 1L5 C7 C6 SING Y N 12 1L5 C3 H1 SING N N 13 1L5 C4 H2 SING N N 14 1L5 C5 H3 SING N N 15 1L5 C6 H4 SING N N 16 1L5 C7 H5 SING N N 17 1L5 C8 H6 SING N N 18 1L5 C H7 SING N N 19 1L5 C H8 SING N N 20 1L5 C H9 SING N N 21 # 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 1L5 SMILES ACDLabs 12.01 "O=N(=O)/C=C(/c1ccccc1)C" 1L5 InChI InChI 1.03 "InChI=1S/C9H9NO2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-7H,1H3/b8-7+" 1L5 InChIKey InChI 1.03 KFNFMBKUWFTFAE-BQYQJAHWSA-N 1L5 SMILES_CANONICAL CACTVS 3.370 "CC(=C/[N](=O)=O)\c1ccccc1" 1L5 SMILES CACTVS 3.370 "CC(=C[N](=O)=O)c1ccccc1" 1L5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C/C(=C\N(=O)=O)/c1ccccc1" 1L5 SMILES "OpenEye OEToolkits" 1.7.6 "CC(=CN(=O)=O)c1ccccc1" # 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 1L5 "SYSTEMATIC NAME" ACDLabs 12.01 "[(1E)-1-nitroprop-1-en-2-yl]benzene" 1L5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(E)-1-nitroprop-1-en-2-yl]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 1L5 "Create component" 2013-03-13 RCSB 1L5 "Initial release" 2013-05-08 RCSB #