data_BHO
# 
_chem_comp.id                                    BHO 
_chem_comp.name                                  "BENZHYDROXAMIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 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                     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                        137.136 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BHO 
_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        1HSR 
_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 
BHO C1  C1  C 0 1 Y N N 12.360 21.988 31.433 -0.122 -0.000 -0.272 C1  BHO 1  
BHO C2  C2  C 0 1 Y N N 12.281 20.658 30.949 -1.208 0.000  -1.149 C2  BHO 2  
BHO C3  C3  C 0 1 Y N N 11.049 20.119 30.536 -0.991 0.000  -2.511 C3  BHO 3  
BHO C4  C4  C 0 1 Y N N 9.892  20.895 30.602 0.300  -0.000 -3.009 C4  BHO 4  
BHO C5  C5  C 0 1 Y N N 9.962  22.215 31.089 1.380  -0.001 -2.145 C5  BHO 5  
BHO C6  C6  C 0 1 Y N N 11.183 22.764 31.501 1.177  0.004  -0.781 C6  BHO 6  
BHO C   C   C 0 1 N N N 13.620 22.486 31.821 -0.348 -0.000 1.188  C   BHO 7  
BHO O1  O1  O 0 1 N N N 14.589 21.717 32.021 -1.481 0.000  1.628  O1  BHO 8  
BHO N   N   N 0 1 N N N 13.763 23.822 31.968 0.702  -0.000 2.032  N   BHO 9  
BHO O2  O2  O 0 1 N N N 15.047 24.188 32.343 0.486  -0.000 3.432  O2  BHO 10 
BHO H2  H2  H 0 1 N N N 13.189 20.034 30.893 -2.216 0.000  -0.762 H2  BHO 11 
BHO H3  H3  H 0 1 N N N 10.990 19.084 30.159 -1.830 0.000  -3.191 H3  BHO 12 
BHO H4  H4  H 0 1 N N N 8.929  20.468 30.271 0.464  -0.001 -4.076 H4  BHO 13 
BHO H5  H5  H 0 1 N N N 9.046  22.828 31.148 2.386  -0.002 -2.540 H5  BHO 14 
BHO H6  H6  H 0 1 N N N 11.217 23.800 31.876 2.021  0.003  -0.107 H6  BHO 15 
BHO HN  HN  H 0 1 N N N 12.994 24.475 31.814 1.606  -0.001 1.681  HN  BHO 16 
BHO HO2 HO2 H 0 1 N N N 15.147 25.127 32.446 1.358  -0.001 3.849  HO2 BHO 17 
# 
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 
BHO C1 C2  DOUB Y N 1  
BHO C1 C6  SING Y N 2  
BHO C1 C   SING N N 3  
BHO C2 C3  SING Y N 4  
BHO C2 H2  SING N N 5  
BHO C3 C4  DOUB Y N 6  
BHO C3 H3  SING N N 7  
BHO C4 C5  SING Y N 8  
BHO C4 H4  SING N N 9  
BHO C5 C6  DOUB Y N 10 
BHO C5 H5  SING N N 11 
BHO C6 H6  SING N N 12 
BHO C  O1  DOUB N N 13 
BHO C  N   SING N N 14 
BHO N  O2  SING N N 15 
BHO N  HN  SING N N 16 
BHO O2 HO2 SING N N 17 
# 
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 
BHO SMILES           ACDLabs              10.04 O=C(NO)c1ccccc1                                                
BHO InChI            InChI                1.02b InChI=1/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9)/f/h8H 
BHO InChIKey         InChI                1.02b VDEUYMSGMPQMIK-FZOZFQFYCV                                      
BHO SMILES_CANONICAL CACTVS               3.341 ONC(=O)c1ccccc1                                                
BHO SMILES           CACTVS               3.341 ONC(=O)c1ccccc1                                                
BHO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(=O)NO                                              
BHO SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(=O)NO                                              
# 
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 
BHO "SYSTEMATIC NAME" ACDLabs              10.04 N-hydroxybenzamide 
BHO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-hydroxybenzamide 
# 
