data_8WF
#

_chem_comp.id                                   8WF
_chem_comp.name                                 2-dodecyl-1-oxidanidyl-quinolin-1-ium-4-ol
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H31 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-dodecyl -4-HYDROXY QUINOLINE N-OXIDE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-10-16
_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                       329.476
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    8WF
_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       5YJY
_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
8WF  C1   C1   C   0  1  Y  N  N   4.735  14.008  62.966  -4.950   1.667   0.135  C1   8WF   1  
8WF  O1   O1   O   0  1  N  N  N   5.095  14.375  61.711  -5.462   2.879   0.464  O1   8WF   2  
8WF  C2   C2   C   0  1  Y  N  N   4.339  15.000  63.861  -3.730   1.559  -0.504  C2   8WF   3  
8WF  C3   C3   C   0  1  Y  N  N   3.942  14.702  65.174  -3.228   0.302  -0.824  C3   8WF   4  
8WF  N1   N1   N   1  1  Y  N  N   3.958  13.415  65.620  -3.882  -0.798  -0.536  N1   8WF   5  
8WF  O4   O2   O  -1  1  N  N  N   3.597  13.233  66.792  -3.319  -2.049  -0.887  O4   8WF   6  
8WF  C5   C4   C   0  1  Y  N  N   4.352  12.299  64.786  -5.068  -0.767   0.083  C5   8WF   7  
8WF  C6   C5   C   0  1  Y  N  N   4.380  10.951  65.198  -5.758  -1.953   0.387  C6   8WF   8  
8WF  C7   C6   C   0  1  Y  N  N   4.779   9.925  64.325  -6.963  -1.892   1.017  C7   8WF   9  
8WF  C8   C7   C   0  1  Y  N  N   5.156  10.196  63.007  -7.528  -0.668   1.368  C8   8WF  10  
8WF  C9   C8   C   0  1  Y  N  N   5.159  11.514  62.540  -6.889   0.502   1.089  C9   8WF  11  
8WF  C10  C9   C   0  1  Y  N  N   4.769  12.573  63.386  -5.646   0.476   0.441  C10  8WF  12  
8WF  C11  C10  C   0  1  N  N  N   3.516  15.863  66.091  -1.896   0.201  -1.522  C11  8WF  13  
8WF  C12  C11  C   0  1  N  N  N   1.765  16.839  64.456   0.580   0.130  -1.192  C12  8WF  14  
8WF  C13  C12  C   0  1  N  N  N   2.059  16.335  65.883  -0.772   0.233  -0.484  C13  8WF  15  
8WF  C14  C13  C   0  1  N  N  N   0.292  17.162  64.168   1.703   0.162  -0.154  C14  8WF  16  
8WF  C15  C14  C   0  1  N  N  N  -0.542  15.905  63.854   3.056   0.059  -0.862  C15  8WF  17  
8WF  C16  C15  C   0  1  N  N  N  -1.720  16.060  62.888   4.179   0.091   0.176  C16  8WF  18  
8WF  C17  C16  C   0  1  N  N  N  -1.626  17.223  61.927   5.531  -0.012  -0.532  C17  8WF  19  
8WF  H1   H1   H   0  1  N  N  N   5.013  15.317  61.620  -5.200   3.192   1.341  H1   8WF  20  
8WF  H2   H2   H   0  1  N  N  N   4.337  16.029  63.534  -3.168   2.447  -0.755  H2   8WF  21  
8WF  H4   H4   H   0  1  N  N  N   4.088  10.701  66.207  -5.334  -2.910   0.121  H4   8WF  22  
8WF  H5   H5   H   0  1  N  N  N   4.795   8.905  64.680  -7.489  -2.806   1.248  H5   8WF  23  
8WF  H6   H6   H   0  1  N  N  N   5.445   9.389  62.350  -8.486  -0.647   1.867  H6   8WF  24  
8WF  H7   H7   H   0  1  N  N  N   5.462  11.723  61.525  -7.338   1.445   1.365  H7   8WF  25  
8WF  H8   H8   H   0  1  N  N  N   3.626  15.536  67.135  -1.848  -0.734  -2.080  H8   8WF  26  
8WF  H9   H9   H   0  1  N  N  N   4.185  16.715  65.901  -1.780   1.041  -2.208  H9   8WF  27  
8WF  H10  H10  H   0  1  N  N  N   2.088  16.062  63.747   0.628  -0.805  -1.750  H10  8WF  28  
8WF  H11  H11  H   0  1  N  N  N   2.353  17.754  64.290   0.695   0.970  -1.878  H11  8WF  29  
8WF  H12  H12  H   0  1  N  N  N   1.856  17.154  66.589  -0.820   1.168   0.075  H12  8WF  30  
8WF  H13  H13  H   0  1  N  N  N   1.387  15.491  66.098  -0.888  -0.606   0.202  H13  8WF  31  
8WF  H14  H14  H   0  1  N  N  N   0.243  17.842  63.304   1.656   1.097   0.405  H14  8WF  32  
8WF  H15  H15  H   0  1  N  N  N  -0.138  17.659  65.050   1.588  -0.677   0.532  H15  8WF  33  
8WF  H16  H16  H   0  1  N  N  N  -0.945  15.530  64.807   3.103  -0.876  -1.421  H16  8WF  34  
8WF  H17  H17  H   0  1  N  N  N   0.140  15.156  63.424   3.171   0.899  -1.548  H17  8WF  35  
8WF  H18  H18  H   0  1  N  N  N  -2.634  16.188  63.486   4.131   1.026   0.735  H18  8WF  36  
8WF  H19  H19  H   0  1  N  N  N  -1.796  15.136  62.296   4.063  -0.748   0.862  H19  8WF  37  
8WF  H20  H20  H   0  1  N  N  N  -2.501  17.871  62.083   5.579  -0.947  -1.091  H20  8WF  38  
8WF  H21  H21  H   0  1  N  N  N  -0.708  17.785  62.154   5.647   0.827  -1.218  H21  8WF  39  
8WF  C4   C17  C   0  1  N  N  N       ?       ?       ?   6.654   0.020   0.506  C4   8WF  40  
8WF  C18  C18  C   0  1  N  N  N       ?       ?       ?   8.007  -0.083  -0.202  C18  8WF  41  
8WF  C19  C19  C   0  1  N  N  N       ?       ?       ?   9.130  -0.051   0.836  C19  8WF  42  
8WF  C20  C20  C   0  1  N  N  N       ?       ?       ?  10.482  -0.154   0.128  C20  8WF  43  
8WF  C21  C21  C   0  1  N  N  N       ?       ?       ?  11.606  -0.122   1.166  C21  8WF  44  
8WF  H22  H22  H   0  1  N  N  N       ?       ?       ?   6.607   0.955   1.065  H22  8WF  45  
8WF  H23  H23  H   0  1  N  N  N       ?       ?       ?   6.539  -0.819   1.192  H23  8WF  46  
8WF  H24  H24  H   0  1  N  N  N       ?       ?       ?   8.054  -1.018  -0.761  H24  8WF  47  
8WF  H25  H25  H   0  1  N  N  N       ?       ?       ?   8.122   0.757  -0.888  H25  8WF  48  
8WF  H26  H26  H   0  1  N  N  N       ?       ?       ?   9.082   0.884   1.395  H26  8WF  49  
8WF  H27  H27  H   0  1  N  N  N       ?       ?       ?   9.014  -0.890   1.522  H27  8WF  50  
8WF  H28  H28  H   0  1  N  N  N       ?       ?       ?  10.530  -1.089  -0.431  H28  8WF  51  
8WF  H29  H29  H   0  1  N  N  N       ?       ?       ?  10.598   0.686  -0.558  H29  8WF  52  
8WF  H30  H30  H   0  1  N  N  N       ?       ?       ?  11.558   0.813   1.724  H30  8WF  53  
8WF  H31  H31  H   0  1  N  N  N       ?       ?       ?  11.490  -0.961   1.852  H31  8WF  54  
8WF  H32  H32  H   0  1  N  N  N       ?       ?       ?  12.569  -0.195   0.661  H32  8WF  55  
#   #
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
8WF  O1   C1   SING  N  N   1  
8WF  C17  C16  SING  N  N   2  
8WF  C9   C8   DOUB  Y  N   3  
8WF  C9   C10  SING  Y  N   4  
8WF  C16  C15  SING  N  N   5  
8WF  C1   C10  DOUB  Y  N   6  
8WF  C1   C2   SING  Y  N   7  
8WF  C8   C7   SING  Y  N   8  
8WF  C10  C5   SING  Y  N   9  
8WF  C15  C14  SING  N  N  10  
8WF  C2   C3   DOUB  Y  N  11  
8WF  C14  C12  SING  N  N  12  
8WF  C7   C6   DOUB  Y  N  13  
8WF  C12  C13  SING  N  N  14  
8WF  C5   C6   SING  Y  N  15  
8WF  C5   N1   DOUB  Y  N  16  
8WF  C3   N1   SING  Y  N  17  
8WF  C3   C11  SING  N  N  18  
8WF  N1   O4   SING  N  N  19  
8WF  C13  C11  SING  N  N  20  
8WF  O1   H1   SING  N  N  21  
8WF  C2   H2   SING  N  N  22  
8WF  C6   H4   SING  N  N  23  
8WF  C7   H5   SING  N  N  24  
8WF  C8   H6   SING  N  N  25  
8WF  C9   H7   SING  N  N  26  
8WF  C11  H8   SING  N  N  27  
8WF  C11  H9   SING  N  N  28  
8WF  C12  H10  SING  N  N  29  
8WF  C12  H11  SING  N  N  30  
8WF  C13  H12  SING  N  N  31  
8WF  C13  H13  SING  N  N  32  
8WF  C14  H14  SING  N  N  33  
8WF  C14  H15  SING  N  N  34  
8WF  C15  H16  SING  N  N  35  
8WF  C15  H17  SING  N  N  36  
8WF  C16  H18  SING  N  N  37  
8WF  C16  H19  SING  N  N  38  
8WF  C17  H20  SING  N  N  39  
8WF  C17  H21  SING  N  N  40  
8WF  C17  C4   SING  N  N  41  
8WF  C4   C18  SING  N  N  42  
8WF  C18  C19  SING  N  N  43  
8WF  C19  C20  SING  N  N  44  
8WF  C20  C21  SING  N  N  45  
8WF  C4   H22  SING  N  N  46  
8WF  C4   H23  SING  N  N  47  
8WF  C18  H24  SING  N  N  48  
8WF  C18  H25  SING  N  N  49  
8WF  C19  H26  SING  N  N  50  
8WF  C19  H27  SING  N  N  51  
8WF  C20  H28  SING  N  N  52  
8WF  C20  H29  SING  N  N  53  
8WF  C21  H30  SING  N  N  54  
8WF  C21  H31  SING  N  N  55  
8WF  C21  H32  SING  N  N  56  
#   #
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
8WF  InChI             InChI                 1.03   "InChI=1S/C21H31NO2/c1-2-3-4-5-6-7-8-9-10-11-14-18-17-21(23)19-15-12-13-16-20(19)22(18)24/h12-13,15-17,23H,2-11,14H2,1H3"  
8WF  InChIKey          InChI                 1.03   DAHXHNYLVGWOJA-UHFFFAOYSA-N  
8WF  SMILES_CANONICAL  CACTVS                3.385  "CCCCCCCCCCCCc1cc(O)c2ccccc2[n+]1[O-]"  
8WF  SMILES            CACTVS                3.385  "CCCCCCCCCCCCc1cc(O)c2ccccc2[n+]1[O-]"  
8WF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCCCCCCCCCCCc1cc(c2ccccc2[n+]1[O-])O"  
8WF  SMILES            "OpenEye OEToolkits"  2.0.6  "CCCCCCCCCCCCc1cc(c2ccccc2[n+]1[O-])O"  
#
_pdbx_chem_comp_identifier.comp_id          8WF
_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-dodecyl-1-oxidanidyl-quinolin-1-ium-4-ol
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
8WF  "Create component"  2017-10-16  RCSB  
8WF  "Initial release"   2018-02-14  RCSB  
8WF  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     8WF
_pdbx_chem_comp_synonyms.name        "2-dodecyl -4-HYDROXY QUINOLINE N-OXIDE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
