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 
# 
