data_HBA
#

_chem_comp.id                                   HBA
_chem_comp.name                                 P-HYDROXYBENZALDEHYDE
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H6 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                   2011-06-04
_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                       122.121
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HBA
_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       1OYB
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
HBA  "C1'"  "C1'"  C  0  1  N  N  N  32.884  72.112  18.437   0.438   0.009  -2.440  "C1'"  HBA   1  
HBA  "O1'"  "O1'"  O  0  1  N  N  N  32.210  71.477  17.598  -0.527   0.011  -3.173  "O1'"  HBA   2  
HBA  C1     C1     C  0  1  Y  N  N  34.041  71.510  18.914   0.255  -0.000  -0.983  C1     HBA   3  
HBA  C2     C2     C  0  1  Y  N  N  34.726  72.184  19.885   1.368  -0.003  -0.135  C2     HBA   4  
HBA  C3     C3     C  0  1  Y  N  N  35.811  71.625  20.497   1.191  -0.012   1.224  C3     HBA   5  
HBA  C4     C4     C  0  1  Y  N  N  36.229  70.372  20.115  -0.091  -0.018   1.761  C4     HBA   6  
HBA  C5     C5     C  0  1  Y  N  N  35.569  69.677  19.118  -1.200  -0.020   0.922  C5     HBA   7  
HBA  C6     C6     C  0  1  Y  N  N  34.461  70.239  18.513  -1.034  -0.006  -0.438  C6     HBA   8  
HBA  O4     O4     O  0  1  N  N  N  37.152  69.876  20.790  -0.260  -0.026   3.107  O4     HBA   9  
HBA  "H1'"  "H1'"  H  0  1  N  N  N  32.496  73.103  18.727   1.434   0.013  -2.859  "H1'"  HBA  10  
HBA  H2     H2     H  0  1  N  N  N  34.398  73.195  20.179   2.365   0.001  -0.550  H2     HBA  11  
HBA  H3     H3     H  0  1  N  N  N  36.342  72.178  21.289   2.050  -0.015   1.880  H3     HBA  12  
HBA  H5     H5     H  0  1  N  N  N  35.924  68.680  18.807  -2.195  -0.025   1.344  H5     HBA  13  
HBA  H6     H6     H  0  1  N  N  N  33.922  69.684  17.726  -1.897  -0.003  -1.088  H6     HBA  14  
HBA  HO4    HO4    H  0  1  N  N  N  37.440  69.010  20.526  -0.297   0.897   3.390  HO4    HBA  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
HBA  "C1'"  "O1'"  DOUB  N  N   1  
HBA  "C1'"  C1     SING  N  N   2  
HBA  "C1'"  "H1'"  SING  N  N   3  
HBA  C1     C2     SING  Y  N   4  
HBA  C1     C6     DOUB  Y  N   5  
HBA  C2     C3     DOUB  Y  N   6  
HBA  C2     H2     SING  N  N   7  
HBA  C3     C4     SING  Y  N   8  
HBA  C3     H3     SING  N  N   9  
HBA  C4     C5     DOUB  Y  N  10  
HBA  C4     O4     SING  N  N  11  
HBA  C5     C6     SING  Y  N  12  
HBA  C5     H5     SING  N  N  13  
HBA  C6     H6     SING  N  N  14  
HBA  O4     HO4    SING  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
HBA  SMILES            ACDLabs               10.04  "O=Cc1ccc(O)cc1"  
HBA  SMILES_CANONICAL  CACTVS                3.341  "Oc1ccc(C=O)cc1"  
HBA  SMILES            CACTVS                3.341  "Oc1ccc(C=O)cc1"  
HBA  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc(ccc1C=O)O"  
HBA  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc(ccc1C=O)O"  
HBA  InChI             InChI                 1.03   "InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H"  
HBA  InChIKey          InChI                 1.03   RGHHSNMVTDWUBI-UHFFFAOYSA-N  
#   #
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
HBA  "SYSTEMATIC NAME"  ACDLabs               10.04  4-hydroxybenzaldehyde  
HBA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  4-hydroxybenzaldehyde  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HBA  "Create component"   1999-07-08  EBI   
HBA  "Modify descriptor"  2011-06-04  RCSB  
##
