data_OHB
#

_chem_comp.id                                   OHB
_chem_comp.name                                 salicylamide
_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                        2-hydroxybenzamide
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-04-10
_chem_comp.pdbx_modified_date                   2020-06-17
_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                    OHB
_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       4K17
_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
OHB  O   O   O  0  1  N  N  N  67.104  -60.143  -56.039  -2.253  -0.806   0.015  O   OHB   1  
OHB  C   C   C  0  1  N  N  N  68.278  -59.809  -56.299  -1.653   0.252   0.004  C   OHB   2  
OHB  N   N   N  0  1  N  N  N  69.161  -60.721  -56.953  -2.335   1.414  -0.002  N   OHB   3  
OHB  C1  C1  C  0  1  Y  N  N  68.865  -58.472  -55.922  -0.177   0.262   0.004  C1  OHB   4  
OHB  C6  C6  C  0  1  Y  N  N  70.260  -58.232  -55.798   0.536  -0.944   0.016  C6  OHB   5  
OHB  O1  O1  O  0  1  N  N  N  71.214  -59.205  -56.019  -0.127  -2.127   0.028  O1  OHB   6  
OHB  C5  C5  C  0  1  Y  N  N  70.716  -56.973  -55.439   1.923  -0.922   0.016  C5  OHB   7  
OHB  C4  C4  C  0  1  Y  N  N  69.785  -55.979  -55.211   2.596   0.283   0.003  C4  OHB   8  
OHB  C3  C3  C  0  1  Y  N  N  68.421  -56.224  -55.323   1.894   1.478  -0.009  C3  OHB   9  
OHB  C2  C2  C  0  1  Y  N  N  67.958  -57.456  -55.709   0.516   1.475  -0.014  C2  OHB  10  
OHB  H1  H1  H  0  1  N  N  N  68.840  -61.634  -57.206  -3.305   1.407   0.002  H1  OHB  11  
OHB  H2  H2  H  0  1  N  N  N  70.101  -60.447  -57.158  -1.856   2.257  -0.011  H2  OHB  12  
OHB  H3  H3  H  0  1  N  N  N  72.079  -58.837  -55.883  -0.319  -2.480  -0.852  H3  OHB  13  
OHB  H4  H4  H  0  1  N  N  N  71.773  -56.775  -55.340   2.477  -1.849   0.026  H4  OHB  14  
OHB  H5  H5  H  0  1  N  N  N  70.124  -54.990  -54.940   3.676   0.295   0.003  H5  OHB  15  
OHB  H6  H6  H  0  1  N  N  N  67.717  -55.435  -55.103   2.430   2.416  -0.019  H6  OHB  16  
OHB  H7  H7  H  0  1  N  N  N  66.900  -57.627  -55.844  -0.026   2.408  -0.028  H7  OHB  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
OHB  N   C   SING  N  N   1  
OHB  C   O   DOUB  N  N   2  
OHB  C   C1  SING  N  N   3  
OHB  O1  C6  SING  N  N   4  
OHB  C1  C6  DOUB  Y  N   5  
OHB  C1  C2  SING  Y  N   6  
OHB  C6  C5  SING  Y  N   7  
OHB  C2  C3  DOUB  Y  N   8  
OHB  C5  C4  DOUB  Y  N   9  
OHB  C3  C4  SING  Y  N  10  
OHB  N   H1  SING  N  N  11  
OHB  N   H2  SING  N  N  12  
OHB  O1  H3  SING  N  N  13  
OHB  C5  H4  SING  N  N  14  
OHB  C4  H5  SING  N  N  15  
OHB  C3  H6  SING  N  N  16  
OHB  C2  H7  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
OHB  SMILES            ACDLabs               12.01  "O=C(c1ccccc1O)N"  
OHB  InChI             InChI                 1.03   "InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)"  
OHB  InChIKey          InChI                 1.03   SKZKKFZAGNVIMN-UHFFFAOYSA-N  
OHB  SMILES_CANONICAL  CACTVS                3.370  "NC(=O)c1ccccc1O"  
OHB  SMILES            CACTVS                3.370  "NC(=O)c1ccccc1O"  
OHB  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "c1ccc(c(c1)C(=O)N)O"  
OHB  SMILES            "OpenEye OEToolkits"  1.7.6  "c1ccc(c(c1)C(=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
OHB  "SYSTEMATIC NAME"  ACDLabs               12.01  2-hydroxybenzamide   
OHB  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  2-oxidanylbenzamide  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OHB  "Create component"  2013-04-10  RCSB  
OHB  "Initial release"   2013-10-09  RCSB  
OHB  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     OHB
_pdbx_chem_comp_synonyms.name        2-hydroxybenzamide
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
