data_HLH
#

_chem_comp.id                                   HLH
_chem_comp.name                                 "2-heptyl-1~{H}-quinolin-4-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H21 N O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-12-13
_chem_comp.pdbx_modified_date                   2019-11-15
_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                       243.344
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HLH
_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       6Q7U
_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
HLH  C01   C1   C  0  1  N  N  N  88.860  45.496   8.443  -2.570   1.600   0.187  C01   HLH   1  
HLH  C03   C2   C  0  1  N  N  N  89.533  46.200   9.433  -1.248   1.609  -0.319  C03   HLH   2  
HLH  C04   C3   C  0  1  N  N  N  90.100  45.480  10.490  -0.682   0.464  -0.752  C04   HLH   3  
HLH  C06   C4   C  0  1  Y  N  N  89.338  43.453   9.588  -2.619  -0.835  -0.252  C06   HLH   4  
HLH  C07   C5   C  0  1  Y  N  N  88.760  44.080   8.525  -3.283   0.311   0.219  C07   HLH   5  
HLH  C08   C6   C  0  1  Y  N  N  88.079  43.316   7.533  -4.589   0.213   0.701  C08   HLH   6  
HLH  C09   C7   C  0  1  Y  N  N  88.005  41.931   7.652  -5.216  -1.001   0.714  C09   HLH   7  
HLH  C10   C8   C  0  1  Y  N  N  88.599  41.288   8.743  -4.565  -2.136   0.251  C10   HLH   8  
HLH  C11   C9   C  0  1  Y  N  N  89.263  42.032   9.710  -3.276  -2.061  -0.230  C11   HLH   9  
HLH  C12   C10  C  0  1  N  N  N  90.849  46.221  11.601   0.727   0.509  -1.284  C12   HLH  10  
HLH  C13   C11  C  0  1  N  N  N  91.860  47.231  11.059   1.707   0.152  -0.165  C13   HLH  11  
HLH  C14   C12  C  0  1  N  N  N  93.021  46.552  10.332   3.138   0.198  -0.706  C14   HLH  12  
HLH  C15   C13  C  0  1  N  N  N  94.386  47.077  10.771   4.118  -0.159   0.414  C15   HLH  13  
HLH  C16   C14  C  0  1  N  N  N  94.875  48.231   9.898   5.549  -0.113  -0.127  C16   HLH  14  
HLH  C17   C15  C  0  1  N  N  N  95.331  47.757   8.522   6.529  -0.470   0.992  C17   HLH  15  
HLH  C18   C16  C  0  1  N  N  N  96.840  47.899   8.345   7.959  -0.424   0.452  C18   HLH  16  
HLH  N05   N1   N  0  1  N  N  N  90.000  44.157  10.555  -1.331  -0.725  -0.725  N05   HLH  17  
HLH  O02   O1   O  0  1  N  N  N  88.369  46.075   7.532  -3.098   2.624   0.587  O02   HLH  18  
HLH  H031  H1   H  0  0  N  N  N  89.617  47.276   9.388  -0.693   2.534  -0.359  H031  HLH  19  
HLH  H081  H2   H  0  0  N  N  N  87.621  43.811   6.690  -5.101   1.093   1.063  H081  HLH  20  
HLH  H091  H3   H  0  0  N  N  N  87.488  41.352   6.901  -6.227  -1.078   1.087  H091  HLH  21  
HLH  H101  H4   H  0  0  N  N  N  88.541  40.213   8.834  -5.075  -3.088   0.268  H101  HLH  22  
HLH  H111  H5   H  0  0  N  N  N  89.722  41.537  10.553  -2.778  -2.950  -0.587  H111  HLH  23  
HLH  H122  H6   H  0  0  N  N  N  90.116  46.756  12.223   0.831  -0.207  -2.100  H122  HLH  24  
HLH  H121  H7   H  0  0  N  N  N  91.384  45.483  12.217   0.945   1.512  -1.652  H121  HLH  25  
HLH  H131  H8   H  0  0  N  N  N  92.262  47.816  11.899   1.604   0.868   0.650  H131  HLH  26  
HLH  H132  H9   H  0  0  N  N  N  91.347  47.904  10.356   1.490  -0.851   0.203  H132  HLH  27  
HLH  H142  H10  H  0  0  N  N  N  92.909  46.727   9.252   3.241  -0.518  -1.521  H142  HLH  28  
HLH  H141  H11  H  0  0  N  N  N  92.979  45.472  10.535   3.355   1.201  -1.073  H141  HLH  29  
HLH  H152  H12  H  0  0  N  N  N  95.116  46.256  10.712   4.015   0.557   1.229  H152  HLH  30  
HLH  H151  H13  H  0  0  N  N  N  94.312  47.428  11.811   3.900  -1.162   0.781  H151  HLH  31  
HLH  H162  H14  H  0  0  N  N  N  95.720  48.723  10.402   5.652  -0.829  -0.942  H162  HLH  32  
HLH  H161  H15  H  0  0  N  N  N  94.054  48.952   9.771   5.766   0.890  -0.495  H161  HLH  33  
HLH  H172  H16  H  0  0  N  N  N  94.824  48.358   7.752   6.425   0.246   1.808  H172  HLH  34  
HLH  H171  H17  H  0  0  N  N  N  95.056  46.699   8.401   6.311  -1.473   1.360  H171  HLH  35  
HLH  H181  H18  H  0  0  N  N  N  97.127  47.547   7.343   8.657  -0.678   1.249  H181  HLH  36  
HLH  H183  H19  H  0  0  N  N  N  97.125  48.956   8.458   8.062  -1.140  -0.364  H183  HLH  37  
HLH  H182  H20  H  0  0  N  N  N  97.357  47.297   9.107   8.177   0.579   0.084  H182  HLH  38  
HLH  H051  H21  H  0  0  N  N  N  90.415  43.669  11.323  -0.876  -1.519  -1.049  H051  HLH  39  
#   #
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
HLH  O02  C01   DOUB  N  N   1  
HLH  C08  C09   DOUB  Y  N   2  
HLH  C08  C07   SING  Y  N   3  
HLH  C09  C10   SING  Y  N   4  
HLH  C18  C17   SING  N  N   5  
HLH  C01  C07   SING  N  N   6  
HLH  C01  C03   SING  N  N   7  
HLH  C17  C16   SING  N  N   8  
HLH  C07  C06   DOUB  Y  N   9  
HLH  C10  C11   DOUB  Y  N  10  
HLH  C03  C04   DOUB  N  N  11  
HLH  C06  C11   SING  Y  N  12  
HLH  C06  N05   SING  N  N  13  
HLH  C16  C15   SING  N  N  14  
HLH  C14  C15   SING  N  N  15  
HLH  C14  C13   SING  N  N  16  
HLH  C04  N05   SING  N  N  17  
HLH  C04  C12   SING  N  N  18  
HLH  C13  C12   SING  N  N  19  
HLH  C03  H031  SING  N  N  20  
HLH  C08  H081  SING  N  N  21  
HLH  C09  H091  SING  N  N  22  
HLH  C10  H101  SING  N  N  23  
HLH  C11  H111  SING  N  N  24  
HLH  C12  H122  SING  N  N  25  
HLH  C12  H121  SING  N  N  26  
HLH  C13  H131  SING  N  N  27  
HLH  C13  H132  SING  N  N  28  
HLH  C14  H142  SING  N  N  29  
HLH  C14  H141  SING  N  N  30  
HLH  C15  H152  SING  N  N  31  
HLH  C15  H151  SING  N  N  32  
HLH  C16  H162  SING  N  N  33  
HLH  C16  H161  SING  N  N  34  
HLH  C17  H172  SING  N  N  35  
HLH  C17  H171  SING  N  N  36  
HLH  C18  H181  SING  N  N  37  
HLH  C18  H183  SING  N  N  38  
HLH  C18  H182  SING  N  N  39  
HLH  N05  H051  SING  N  N  40  
#   #
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
HLH  InChI             InChI                 1.03   "InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18)"  
HLH  InChIKey          InChI                 1.03   UYRHHBXYXSYGHA-UHFFFAOYSA-N  
HLH  SMILES_CANONICAL  CACTVS                3.385  "CCCCCCCC1=CC(=O)c2ccccc2N1"  
HLH  SMILES            CACTVS                3.385  "CCCCCCCC1=CC(=O)c2ccccc2N1"  
HLH  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCCCCCCC1=CC(=O)c2ccccc2N1"  
HLH  SMILES            "OpenEye OEToolkits"  2.0.6  "CCCCCCCC1=CC(=O)c2ccccc2N1"  
#
_pdbx_chem_comp_identifier.comp_id          HLH
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "2-heptyl-1~{H}-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
HLH  "Create component"  2018-12-13  EBI   
HLH  "Initial release"   2019-11-20  RCSB  
##
