data_HBD
# 
_chem_comp.id                                    HBD 
_chem_comp.name                                  4-HYDROXYBENZAMIDE 
_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                     HBD 
_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        1BEN 
_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 
HBD C1     C1     C 0 1 Y N N -5.087 1.866 -0.134 -0.031 -0.003 0.656  C1     HBD 1  
HBD C2     C2     C 0 1 Y N N -4.065 1.312 0.628  -1.227 -0.006 -0.065 C2     HBD 2  
HBD C3     C3     C 0 1 Y N N -4.153 1.265 2.012  -1.199 -0.014 -1.442 C3     HBD 3  
HBD C4     C4     C 0 1 Y N N -5.274 1.770 2.672  0.017  -0.019 -2.113 C4     HBD 4  
HBD C5     C5     C 0 1 Y N N -6.301 2.376 1.920  1.210  -0.016 -1.399 C5     HBD 5  
HBD C6     C6     C 0 1 Y N N -6.219 2.415 0.513  1.189  -0.003 -0.022 C6     HBD 6  
HBD "C1'"  "C1'"  C 0 1 N N N -4.977 1.939 -1.640 -0.057 0.004  2.132  "C1'"  HBD 7  
HBD "O1'"  "O1'"  O 0 1 N N N -4.477 1.070 -2.367 -1.121 0.009  2.721  "O1'"  HBD 8  
HBD "N1'"  "N1'"  N 0 1 N N N -5.538 3.058 -2.195 1.097  0.007  2.826  "N1'"  HBD 9  
HBD O4     O4     O 0 1 N N N -5.305 1.662 4.050  0.042  -0.026 -3.470 O4     HBD 10 
HBD H2     H2     H 0 1 N N N -3.171 0.903 0.127  -2.173 -0.002 0.455  H2     HBD 11 
HBD H3     H3     H 0 1 N N N -3.325 0.822 2.592  -2.123 -0.016 -2.000 H3     HBD 12 
HBD H5     H5     H 0 1 N N N -7.170 2.820 2.433  2.153  -0.019 -1.924 H5     HBD 13 
HBD H6     H6     H 0 1 N N N -7.032 2.870 -0.076 2.116  -0.000 0.532  H6     HBD 14 
HBD "HN'1" "1HN'" H 0 0 N N N -5.949 3.773 -1.596 1.080  0.012  3.796  "HN'1" HBD 15 
HBD "HN'2" "2HN'" H 0 0 N N N -5.463 3.107 -3.211 1.945  -0.000 2.356  "HN'2" HBD 16 
HBD HO4    HO4    H 0 1 N N N -6.068 2.005 4.499  0.048  0.897  -3.755 HO4    HBD 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 
HBD C1    C2     DOUB Y N 1  
HBD C1    C6     SING Y N 2  
HBD C1    "C1'"  SING N N 3  
HBD C2    C3     SING Y N 4  
HBD C2    H2     SING N N 5  
HBD C3    C4     DOUB Y N 6  
HBD C3    H3     SING N N 7  
HBD C4    C5     SING Y N 8  
HBD C4    O4     SING N N 9  
HBD C5    C6     DOUB Y N 10 
HBD C5    H5     SING N N 11 
HBD C6    H6     SING N N 12 
HBD "C1'" "O1'"  DOUB N N 13 
HBD "C1'" "N1'"  SING N N 14 
HBD "N1'" "HN'1" SING N N 15 
HBD "N1'" "HN'2" SING N N 16 
HBD O4    HO4    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 
HBD SMILES           ACDLabs              10.04 O=C(c1ccc(O)cc1)N                                                
HBD InChI            InChI                1.02b InChI=1/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)/f/h8H2 
HBD InChIKey         InChI                1.02b QXSAKPUBHTZHKW-FSHFIPFOCZ                                        
HBD SMILES_CANONICAL CACTVS               3.341 NC(=O)c1ccc(O)cc1                                                
HBD SMILES           CACTVS               3.341 NC(=O)c1ccc(O)cc1                                                
HBD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)N)O                                                
HBD SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)N)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 
HBD "SYSTEMATIC NAME" ACDLabs              10.04 4-hydroxybenzamide 
HBD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-hydroxybenzamide 
# 
