data_NPO
# 
_chem_comp.id                                    NPO 
_chem_comp.name                                  P-NITROPHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 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                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        139.109 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NPO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1YEK 
_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 
NPO C1 C1 C 0  1 Y N N 8.910  39.648 61.906 0.012  -0.002 -0.655 C1 NPO 1  
NPO C2 C2 C 0  1 Y N N 10.070 40.068 61.323 1.224  -0.007 0.062  C2 NPO 2  
NPO C3 C3 C 0  1 Y N N 11.137 39.196 61.264 1.205  -0.014 1.425  C3 NPO 3  
NPO C4 C4 C 0  1 Y N N 11.038 37.914 61.785 -0.009 -0.017 2.109  C4 NPO 4  
NPO C5 C5 C 0  1 Y N N 9.866  37.477 62.370 -1.212 -0.018 1.406  C5 NPO 5  
NPO C6 C6 C 0  1 Y N N 8.799  38.352 62.428 -1.210 -0.005 0.042  C6 NPO 6  
NPO OH OH O 0  1 N N N 12.127 37.088 61.720 -0.019 -0.025 3.464  OH NPO 7  
NPO N1 N1 N 1  1 N N N 7.794  40.574 62.035 0.023  0.005  -1.995 N1 NPO 8  
NPO O2 O2 O -1 1 N N N 7.893  41.764 61.696 -1.026 0.009  -2.612 O2 NPO 9  
NPO O3 O3 O 0  1 N N N 6.743  40.151 62.503 1.083  0.008  -2.596 O3 NPO 10 
NPO H2 H2 H 0  1 N N N 10.143 41.087 60.909 2.166  -0.004 -0.466 H2 NPO 11 
NPO H3 H3 H 0  1 N N N 12.079 39.527 60.795 2.133  -0.018 1.977  H3 NPO 12 
NPO H5 H5 H 0  1 N N N 9.784  36.456 62.780 -2.149 -0.020 1.943  H5 NPO 13 
NPO H6 H6 H 0  1 N N N 7.856  38.015 62.892 -2.143 -0.001 -0.500 H6 NPO 14 
NPO HO HO H 0  1 N N N 12.059 36.210 62.076 -0.021 0.898  3.748  HO NPO 15 
# 
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 
NPO C1 C2 DOUB Y N 1  
NPO C1 C6 SING Y N 2  
NPO C1 N1 SING N N 3  
NPO C2 C3 SING Y N 4  
NPO C2 H2 SING N N 5  
NPO C3 C4 DOUB Y N 6  
NPO C3 H3 SING N N 7  
NPO C4 C5 SING Y N 8  
NPO C4 OH SING N N 9  
NPO C5 C6 DOUB Y N 10 
NPO C5 H5 SING N N 11 
NPO C6 H6 SING N N 12 
NPO OH HO SING N N 13 
NPO N1 O2 SING N N 14 
NPO N1 O3 DOUB N N 15 
# 
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 
NPO SMILES           ACDLabs              10.04 O=[N+]([O-])c1ccc(O)cc1                         
NPO InChI            InChI                1.02b InChI=1/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H 
NPO InChIKey         InChI                1.02b BTJIUGUIPKRLHP-UHFFFAOYAP                       
NPO SMILES_CANONICAL CACTVS               3.341 Oc1ccc(cc1)[N+]([O-])=O                         
NPO SMILES           CACTVS               3.341 Oc1ccc(cc1)[N+]([O-])=O                         
NPO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1[N+](=O)[O-])O                         
NPO SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1[N+](=O)[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 
NPO "SYSTEMATIC NAME" ACDLabs              10.04 4-nitrophenol 
NPO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-nitrophenol 
# 
