data_HQI
#

_chem_comp.id                                   HQI
_chem_comp.name                                 "N-(8-hydroxyquinolin-5-yl)acetamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H10 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        8-hydroxyquinoline
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-01-19
_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                       202.209
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HQI
_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       3L1M
_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
HQI  N1    N1    N  0  1  N  N  N  4.743  18.097  11.388  -1.956  -0.669  -0.281  N1    HQI   1  
HQI  N2    N2    N  0  1  Y  N  N  1.304  16.539  14.203   2.841  -0.486   0.106  N2    HQI   2  
HQI  CAA   CAA   C  0  1  N  N  N  6.575  18.424   9.844  -4.417  -0.845  -0.097  CAA   HQI   3  
HQI  OAB   OAB   O  0  1  N  N  N  5.971  20.002  11.539  -3.121   1.001   0.601  OAB   HQI   4  
HQI  OAC   OAC   O  0  1  N  N  N  1.099  18.994  15.387   2.742   2.289   0.014  OAC   HQI   5  
HQI  CAD   CAD   C  0  1  Y  N  N  2.316  15.050  12.674   1.770  -2.591   0.082  CAD   HQI   6  
HQI  CAE   CAE   C  0  1  Y  N  N  1.397  15.329  13.680   2.910  -1.794   0.151  CAE   HQI   7  
HQI  CAF   CAF   C  0  1  Y  N  N  2.822  19.826  13.959   0.382   2.176  -0.176  CAF   HQI   8  
HQI  CAG   CAG   C  0  1  Y  N  N  3.756  19.610  12.949  -0.795   1.439  -0.250  CAG   HQI   9  
HQI  CAH   CAH   C  0  1  Y  N  N  3.144  16.066  12.214   0.539  -2.010  -0.037  CAH   HQI  10  
HQI  CAK   CAK   C  0  1  N  N  N  5.703  18.936  10.993  -3.119  -0.104   0.100  CAK   HQI  11  
HQI  CAL   CAL   C  0  1  Y  N  N  1.990  18.795  14.378   1.602   1.552  -0.057  CAL   HQI  12  
HQI  CAM   CAM   C  0  1  Y  N  N  3.860  18.357  12.351  -0.767   0.062  -0.206  CAM   HQI  13  
HQI  CAN   CAN   C  0  1  Y  N  N  3.028  17.331  12.779   0.469  -0.606  -0.084  CAN   HQI  14  
HQI  CAO   CAO   C  0  1  Y  N  N  2.090  17.542  13.785   1.668   0.144  -0.009  CAO   HQI  15  
HQI  HN1   HN1   H  0  1  N  N  N  4.682  17.211  10.929  -1.944  -1.584  -0.604  HN1   HQI  16  
HQI  HAA   HAA   H  0  1  N  N  N  7.387  19.141   9.652  -4.629  -1.446   0.788  HAA   HQI  17  
HQI  HAAA  HAAA  H  0  0  N  N  N  7.004  17.449  10.116  -5.224  -0.129  -0.252  HAAA  HQI  18  
HQI  HAAB  HAAB  H  0  0  N  N  N  5.960  18.314   8.938  -4.335  -1.495  -0.967  HAAB  HQI  19  
HQI  HOAC  HOAC  H  0  0  N  N  N  0.614  18.192  15.545   2.999   2.530   0.915  HOAC  HQI  20  
HQI  HAD   HAD   H  0  1  N  N  N  2.385  14.057  12.256   1.858  -3.667   0.120  HAD   HQI  21  
HQI  HAE   HAE   H  0  1  N  N  N  0.749  14.544  14.040   3.877  -2.267   0.244  HAE   HQI  22  
HQI  HAF   HAF   H  0  1  N  N  N  2.744  20.800  14.419   0.338   3.255  -0.212  HAF   HQI  23  
HQI  HAG   HAG   H  0  1  N  N  N  4.401  20.415  12.629  -1.741   1.951  -0.343  HAG   HQI  24  
HQI  HAH   HAH   H  0  1  N  N  N  3.864  15.877  11.432  -0.356  -2.612  -0.092  HAH   HQI  25  
#   #
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
HQI  N1   CAK   SING  N  N   1  
HQI  N1   CAM   SING  N  N   2  
HQI  N2   CAE   DOUB  Y  N   3  
HQI  N2   CAO   SING  Y  N   4  
HQI  CAA  CAK   SING  N  N   5  
HQI  OAB  CAK   DOUB  N  N   6  
HQI  OAC  CAL   SING  N  N   7  
HQI  CAD  CAE   SING  Y  N   8  
HQI  CAD  CAH   DOUB  Y  N   9  
HQI  CAF  CAG   DOUB  Y  N  10  
HQI  CAF  CAL   SING  Y  N  11  
HQI  CAG  CAM   SING  Y  N  12  
HQI  CAH  CAN   SING  Y  N  13  
HQI  CAL  CAO   DOUB  Y  N  14  
HQI  CAM  CAN   DOUB  Y  N  15  
HQI  CAN  CAO   SING  Y  N  16  
HQI  N1   HN1   SING  N  N  17  
HQI  CAA  HAA   SING  N  N  18  
HQI  CAA  HAAA  SING  N  N  19  
HQI  CAA  HAAB  SING  N  N  20  
HQI  OAC  HOAC  SING  N  N  21  
HQI  CAD  HAD   SING  N  N  22  
HQI  CAE  HAE   SING  N  N  23  
HQI  CAF  HAF   SING  N  N  24  
HQI  CAG  HAG   SING  N  N  25  
HQI  CAH  HAH   SING  N  N  26  
#   #
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
HQI  SMILES_CANONICAL  CACTVS                3.352  "CC(=O)Nc1ccc(O)c2ncccc12"  
HQI  SMILES            CACTVS                3.352  "CC(=O)Nc1ccc(O)c2ncccc12"  
HQI  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "CC(=O)Nc1ccc(c2c1cccn2)O"  
HQI  SMILES            "OpenEye OEToolkits"  1.7.0  "CC(=O)Nc1ccc(c2c1cccn2)O"  
HQI  InChI             InChI                 1.03   "InChI=1S/C11H10N2O2/c1-7(14)13-9-4-5-10(15)11-8(9)3-2-6-12-11/h2-6,15H,1H3,(H,13,14)"  
HQI  InChIKey          InChI                 1.03   YATHWKGKLIXEFF-UHFFFAOYSA-N  
#
_pdbx_chem_comp_identifier.comp_id          HQI
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  1.6.1
_pdbx_chem_comp_identifier.identifier       "N-(8-hydroxyquinolin-5-yl)ethanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HQI  "Create component"      2010-01-19  RCSB  
HQI  "Modify aromatic_flag"  2011-06-04  RCSB  
HQI  "Modify descriptor"     2011-06-04  RCSB  
HQI  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     HQI
_pdbx_chem_comp_synonyms.name        8-hydroxyquinoline
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
