data_IHQ
#

_chem_comp.id                                   IHQ
_chem_comp.name                                 2-heptyl-3-iodanyl-1-oxidanyl-quinolin-4-one
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H20 I N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-09-06
_chem_comp.pdbx_modified_date                   2020-01-10
_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                       385.240
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    IHQ
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       6KOC
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
IHQ  C1   C1   C  0  1  Y  N  N  -47.010  -4.210  -27.721   4.492   0.892   0.869  C1   IHQ   1  
IHQ  C13  C2   C  0  1  N  N  N  -50.421  -6.710  -31.703  -0.810   0.469  -1.130  C13  IHQ   2  
IHQ  C2   C3   C  0  1  Y  N  N  -46.131  -3.224  -28.154   5.112   2.111   0.829  C2   IHQ   3  
IHQ  C3   C4   C  0  1  Y  N  N  -46.070  -2.848  -29.494   4.457   3.218   0.308  C3   IHQ   4  
IHQ  C4   C5   C  0  1  Y  N  N  -46.886  -3.445  -30.450   3.172   3.111  -0.178  C4   IHQ   5  
IHQ  C5   C6   C  0  1  Y  N  N  -47.784  -4.434  -30.071   2.523   1.881  -0.147  C5   IHQ   6  
IHQ  C6   C7   C  0  1  Y  N  N  -47.844  -4.830  -28.640   3.194   0.761   0.377  C6   IHQ   7  
IHQ  C7   C8   C  0  1  N  N  N  -48.797  -5.887  -28.215   2.490  -0.532   0.400  C7   IHQ   8  
IHQ  C8   C9   C  0  1  N  N  N  -49.657  -6.509  -29.250   1.170  -0.573  -0.109  C8   IHQ   9  
IHQ  C9   C10  C  0  1  N  N  N  -49.543  -6.059  -30.661   0.597   0.547  -0.595  C9   IHQ  10  
IHQ  I20  I1   I  0  1  N  N  N  -51.024  -8.002  -28.737   0.105  -2.377  -0.109  I20  IHQ  11  
IHQ  N10  N1   N  0  1  N  N  N  -48.621  -5.050  -31.031   1.240   1.740  -0.626  N10  IHQ  12  
IHQ  O11  O1   O  0  1  N  N  N  -48.533  -4.643  -32.403   0.573   2.871  -1.157  O11  IHQ  13  
IHQ  O12  O2   O  0  1  N  N  N  -48.871  -6.242  -27.020   3.026  -1.534   0.843  O12  IHQ  14  
IHQ  H1   H1   H  0  1  N  N  N  -47.043  -4.491  -26.679   5.008   0.035   1.276  H1   IHQ  15  
IHQ  H2   H2   H  0  1  N  N  N  -51.198  -7.456  -31.480  -0.915   1.146  -1.978  H2   IHQ  16  
IHQ  H3   H3   H  0  1  N  N  N  -50.570  -6.318  -32.720  -1.019  -0.551  -1.453  H3   IHQ  17  
IHQ  H5   H5   H  0  1  N  N  N  -45.483  -2.740  -27.438   6.119   2.212   1.207  H5   IHQ  18  
IHQ  H6   H6   H  0  1  N  N  N  -45.376  -2.078  -29.797   4.960   4.173   0.284  H6   IHQ  19  
IHQ  H7   H7   H  0  1  N  N  N  -46.821  -3.140  -31.484   2.670   3.980  -0.578  H7   IHQ  20  
IHQ  H8   H8   H  0  1  N  N  N  -47.875  -3.964  -32.491   1.100   3.681  -1.142  H8   IHQ  21  
IHQ  C10  C11  C  0  1  N  N  N        ?       ?        ?  -1.796   0.869  -0.032  C10  IHQ  22  
IHQ  C11  C12  C  0  1  N  N  N        ?       ?        ?  -3.224   0.789  -0.575  C11  IHQ  23  
IHQ  C12  C13  C  0  1  N  N  N        ?       ?        ?  -4.211   1.189   0.523  C12  IHQ  24  
IHQ  C14  C14  C  0  1  N  N  N        ?       ?        ?  -5.639   1.109  -0.020  C14  IHQ  25  
IHQ  C15  C15  C  0  1  N  N  N        ?       ?        ?  -6.626   1.509   1.079  C15  IHQ  26  
IHQ  C16  C16  C  0  1  N  N  N        ?       ?        ?  -8.054   1.429   0.535  C16  IHQ  27  
IHQ  H4   H4   H  0  1  N  N  N        ?       ?        ?  -1.692   0.191   0.815  H4   IHQ  28  
IHQ  H9   H9   H  0  1  N  N  N        ?       ?        ?  -1.587   1.888   0.291  H9   IHQ  29  
IHQ  H10  H10  H  0  1  N  N  N        ?       ?        ?  -3.329   1.467  -1.422  H10  IHQ  30  
IHQ  H11  H11  H  0  1  N  N  N        ?       ?        ?  -3.434  -0.231  -0.898  H11  IHQ  31  
IHQ  H12  H12  H  0  1  N  N  N        ?       ?        ?  -4.106   0.511   1.370  H12  IHQ  32  
IHQ  H13  H13  H  0  1  N  N  N        ?       ?        ?  -4.002   2.209   0.846  H13  IHQ  33  
IHQ  H14  H14  H  0  1  N  N  N        ?       ?        ?  -5.744   1.787  -0.867  H14  IHQ  34  
IHQ  H15  H15  H  0  1  N  N  N        ?       ?        ?  -5.849   0.089  -0.343  H15  IHQ  35  
IHQ  H16  H16  H  0  1  N  N  N        ?       ?        ?  -6.521   0.831   1.926  H16  IHQ  36  
IHQ  H17  H17  H  0  1  N  N  N        ?       ?        ?  -6.417   2.529   1.401  H17  IHQ  37  
IHQ  H18  H18  H  0  1  N  N  N        ?       ?        ?  -8.264   0.409   0.213  H18  IHQ  38  
IHQ  H19  H19  H  0  1  N  N  N        ?       ?        ?  -8.757   1.714   1.318  H19  IHQ  39  
IHQ  H20  H20  H  0  1  N  N  N        ?       ?        ?  -8.159   2.107  -0.312  H20  IHQ  40  
#   #
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
IHQ  O11  N10  SING  N  N   1  
IHQ  C13  C9   SING  N  N   2  
IHQ  N10  C9   SING  N  N   3  
IHQ  N10  C5   SING  N  N   4  
IHQ  C9   C8   DOUB  N  N   5  
IHQ  C4   C5   DOUB  Y  N   6  
IHQ  C4   C3   SING  Y  N   7  
IHQ  C5   C6   SING  Y  N   8  
IHQ  C3   C2   DOUB  Y  N   9  
IHQ  C8   I20  SING  N  N  10  
IHQ  C8   C7   SING  N  N  11  
IHQ  C6   C7   SING  N  N  12  
IHQ  C6   C1   DOUB  Y  N  13  
IHQ  C7   O12  DOUB  N  N  14  
IHQ  C2   C1   SING  Y  N  15  
IHQ  C1   H1   SING  N  N  16  
IHQ  C13  H2   SING  N  N  17  
IHQ  C13  H3   SING  N  N  18  
IHQ  C2   H5   SING  N  N  19  
IHQ  C3   H6   SING  N  N  20  
IHQ  C4   H7   SING  N  N  21  
IHQ  O11  H8   SING  N  N  22  
IHQ  C13  C10  SING  N  N  23  
IHQ  C10  C11  SING  N  N  24  
IHQ  C11  C12  SING  N  N  25  
IHQ  C12  C14  SING  N  N  26  
IHQ  C14  C15  SING  N  N  27  
IHQ  C15  C16  SING  N  N  28  
IHQ  C10  H4   SING  N  N  29  
IHQ  C10  H9   SING  N  N  30  
IHQ  C11  H10  SING  N  N  31  
IHQ  C11  H11  SING  N  N  32  
IHQ  C12  H12  SING  N  N  33  
IHQ  C12  H13  SING  N  N  34  
IHQ  C14  H14  SING  N  N  35  
IHQ  C14  H15  SING  N  N  36  
IHQ  C15  H16  SING  N  N  37  
IHQ  C15  H17  SING  N  N  38  
IHQ  C16  H18  SING  N  N  39  
IHQ  C16  H19  SING  N  N  40  
IHQ  C16  H20  SING  N  N  41  
#   #
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
IHQ  InChI             InChI                 1.03   "InChI=1S/C16H20INO2/c1-2-3-4-5-6-11-14-15(17)16(19)12-9-7-8-10-13(12)18(14)20/h7-10,20H,2-6,11H2,1H3"  
IHQ  InChIKey          InChI                 1.03   KWUZRGREQVAAQR-UHFFFAOYSA-N  
IHQ  SMILES_CANONICAL  CACTVS                3.385  "CCCCCCCC1=C(I)C(=O)c2ccccc2N1O"  
IHQ  SMILES            CACTVS                3.385  "CCCCCCCC1=C(I)C(=O)c2ccccc2N1O"  
IHQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCCCCCC1=C(C(=O)c2ccccc2N1O)I"  
IHQ  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCCCCCC1=C(C(=O)c2ccccc2N1O)I"  
#
_pdbx_chem_comp_identifier.comp_id          IHQ
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       2-heptyl-3-iodanyl-1-oxidanyl-quinolin-4-one
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
IHQ  "Create component"  2019-09-06  PDBJ  
IHQ  "Initial release"   2020-01-15  RCSB  
##
