data_XXH # _chem_comp.id XXH _chem_comp.name 4-nitrobenzaldehyde _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-03 _chem_comp.pdbx_modified_date 2012-07-06 _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 151.119 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XXH _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 4FLF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 XXH O3 O3 O 0 1 N N N -76.619 -4.545 18.001 -3.917 0.616 -0.002 O3 XXH 1 XXH C4 C4 C 0 1 Y N N -74.858 -4.303 19.440 -1.757 -0.255 0.002 C4 XXH 2 XXH C5 C5 C 0 1 N N N -75.585 -5.062 18.400 -3.224 -0.379 -0.002 C5 XXH 3 XXH C6 C6 C 0 1 Y N N -75.464 -3.120 19.899 -0.955 -1.400 0.002 C6 XXH 4 XXH N1 N1 N 1 1 N N N -73.041 -1.851 22.333 2.477 0.105 -0.001 N1 XXH 5 XXH C7 C7 C 0 1 Y N N -74.865 -2.324 20.871 0.419 -1.275 0.000 C7 XXH 6 XXH C3 C3 C 0 1 Y N N -73.615 -4.695 19.966 -1.159 1.010 0.002 C3 XXH 7 XXH C2 C2 C 0 1 Y N N -73.017 -3.861 20.943 0.215 1.118 0.001 C2 XXH 8 XXH C1 C1 C 0 1 Y N N -73.645 -2.674 21.375 1.003 -0.020 0.000 C1 XXH 9 XXH O1 O1 O 0 1 N N N -71.936 -2.266 22.681 3.174 -0.894 -0.001 O1 XXH 10 XXH O2 O2 O -1 1 N N N -73.502 -0.732 22.785 2.995 1.208 -0.001 O2 XXH 11 XXH H1 H1 H 0 1 N N N -75.228 -6.007 18.019 -3.683 -1.357 -0.006 H1 XXH 12 XXH H2 H2 H 0 1 N N N -76.417 -2.822 19.487 -1.409 -2.380 0.002 H2 XXH 13 XXH H3 H3 H 0 1 N N N -75.363 -1.433 21.225 1.040 -2.158 -0.000 H3 XXH 14 XXH H4 H4 H 0 1 N N N -73.131 -5.603 19.636 -1.773 1.899 0.002 H4 XXH 15 XXH H5 H5 H 0 1 N N N -72.063 -4.139 21.365 0.679 2.094 -0.000 H5 XXH 16 # 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 XXH O3 C5 DOUB N N 1 XXH C5 C4 SING N N 2 XXH C4 C6 DOUB Y N 3 XXH C4 C3 SING Y N 4 XXH C6 C7 SING Y N 5 XXH C3 C2 DOUB Y N 6 XXH C7 C1 DOUB Y N 7 XXH C2 C1 SING Y N 8 XXH C1 N1 SING N N 9 XXH N1 O1 DOUB N N 10 XXH N1 O2 SING N N 11 XXH C5 H1 SING N N 12 XXH C6 H2 SING N N 13 XXH C7 H3 SING N N 14 XXH C3 H4 SING N N 15 XXH C2 H5 SING N N 16 # 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 XXH SMILES ACDLabs 12.01 "O=[N+]([O-])c1ccc(C=O)cc1" XXH InChI InChI 1.03 "InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H" XXH InChIKey InChI 1.03 BXRFQSNOROATLV-UHFFFAOYSA-N XXH SMILES_CANONICAL CACTVS 3.370 "[O-][N+](=O)c1ccc(C=O)cc1" XXH SMILES CACTVS 3.370 "[O-][N+](=O)c1ccc(C=O)cc1" XXH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C=O)[N+](=O)[O-]" XXH SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C=O)[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 XXH "SYSTEMATIC NAME" ACDLabs 12.01 4-nitrobenzaldehyde XXH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4-nitrobenzaldehyde # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XXH "Create component" 2012-07-03 PDBJ #