data_PQJ
#

_chem_comp.id                                   PQJ
_chem_comp.name                                 fos-choline-14
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H43 N O4 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "tetradecyl 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-08-21
_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                       380.523
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    PQJ
_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  Y
_chem_comp.pdbx_model_coordinates_db_code       6U2S
_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
PQJ  C10  C1   C  0  1  N  N  N  -27.293  10.860  -54.256  ?  ?  ?  C10  PQJ   1  
PQJ  C11  C2   C  0  1  N  N  N  -27.210   9.376  -54.500  ?  ?  ?  C11  PQJ   2  
PQJ  C12  C3   C  0  1  N  N  N  -27.239   9.063  -56.000  ?  ?  ?  C12  PQJ   3  
PQJ  C13  C4   C  0  1  N  N  N  -28.489   9.512  -56.727  ?  ?  ?  C13  PQJ   4  
PQJ  O2   O1   O  0  1  N  N  N  -22.364  15.933  -55.401  ?  ?  ?  O2   PQJ   5  
PQJ  P1   P1   P  0  1  N  N  N  -22.422  14.485  -55.082  ?  ?  ?  P1   PQJ   6  
PQJ  O3   O2   O  0  1  N  N  N  -22.553  13.376  -56.043  ?  ?  ?  O3   PQJ   7  
PQJ  O4   O3   O  0  1  N  N  N  -21.061  14.199  -54.205  ?  ?  ?  O4   PQJ   8  
PQJ  C1   C5   C  0  1  N  N  N  -20.695  12.861  -53.980  ?  ?  ?  C1   PQJ   9  
PQJ  C2   C6   C  0  1  N  N  N  -19.234  12.887  -53.516  ?  ?  ?  C2   PQJ  10  
PQJ  N1   N1   N  0  1  N  N  N  -18.227  13.397  -54.518  ?  ?  ?  N1   PQJ  11  
PQJ  C5   C7   C  0  1  N  N  N  -18.400  12.835  -55.874  ?  ?  ?  C5   PQJ  12  
PQJ  C4   C8   C  0  1  N  N  N  -18.212  14.872  -54.559  ?  ?  ?  C4   PQJ  13  
PQJ  C3   C9   C  0  1  N  N  N  -16.850  12.997  -54.059  ?  ?  ?  C3   PQJ  14  
PQJ  O1   O4   O  0  1  N  N  N  -23.440  14.327  -53.880  ?  ?  ?  O1   PQJ  15  
PQJ  C6   C10  C  0  1  N  N  N  -24.848  14.187  -53.854  ?  ?  ?  C6   PQJ  16  
PQJ  C7   C11  C  0  1  N  N  N  -25.115  12.848  -53.228  ?  ?  ?  C7   PQJ  17  
PQJ  C8   C12  C  0  1  N  N  N  -26.552  12.709  -52.811  ?  ?  ?  C8   PQJ  18  
PQJ  C9   C13  C  0  1  N  N  N  -26.953  11.252  -52.826  ?  ?  ?  C9   PQJ  19  
PQJ  H1   H1   H  0  1  N  N  N  -26.590  11.366  -54.934  ?  ?  ?  H1   PQJ  20  
PQJ  H2   H2   H  0  1  N  N  N  -28.318  11.194  -54.476  ?  ?  ?  H2   PQJ  21  
PQJ  H3   H3   H  0  1  N  N  N  -28.064   8.883  -54.013  ?  ?  ?  H3   PQJ  22  
PQJ  H4   H4   H  0  1  N  N  N  -26.272   8.993  -54.071  ?  ?  ?  H4   PQJ  23  
PQJ  H5   H5   H  0  1  N  N  N  -27.147   7.974  -56.122  ?  ?  ?  H5   PQJ  24  
PQJ  H6   H6   H  0  1  N  N  N  -26.376   9.559  -56.468  ?  ?  ?  H6   PQJ  25  
PQJ  H7   H7   H  0  1  N  N  N  -28.598  10.502  -57.194  ?  ?  ?  H7   PQJ  26  
PQJ  H8   H8   H  0  1  N  N  N  -29.221   8.817  -57.164  ?  ?  ?  H8   PQJ  27  
PQJ  H10  H10  H  0  1  N  N  N  -22.425  16.053  -56.341  ?  ?  ?  H10  PQJ  28  
PQJ  H11  H11  H  0  1  N  N  N  -21.334  12.417  -53.202  ?  ?  ?  H11  PQJ  29  
PQJ  H12  H12  H  0  1  N  N  N  -20.789  12.279  -54.909  ?  ?  ?  H12  PQJ  30  
PQJ  H13  H13  H  0  1  N  N  N  -18.949  11.859  -53.247  ?  ?  ?  H13  PQJ  31  
PQJ  H14  H14  H  0  1  N  N  N  -19.176  13.529  -52.625  ?  ?  ?  H14  PQJ  32  
PQJ  H15  H15  H  0  1  N  N  N  -18.408  11.736  -55.818  ?  ?  ?  H15  PQJ  33  
PQJ  H16  H16  H  0  1  N  N  N  -19.352  13.187  -56.298  ?  ?  ?  H16  PQJ  34  
PQJ  H17  H17  H  0  1  N  N  N  -17.569  13.163  -56.516  ?  ?  ?  H17  PQJ  35  
PQJ  H18  H18  H  0  1  N  N  N  -18.082  15.266  -53.540  ?  ?  ?  H18  PQJ  36  
PQJ  H19  H19  H  0  1  N  N  N  -17.380  15.213  -55.193  ?  ?  ?  H19  PQJ  37  
PQJ  H20  H20  H  0  1  N  N  N  -19.163  15.237  -54.975  ?  ?  ?  H20  PQJ  38  
PQJ  H21  H21  H  0  1  N  N  N  -16.670  13.393  -53.049  ?  ?  ?  H21  PQJ  39  
PQJ  H22  H22  H  0  1  N  N  N  -16.774  11.900  -54.042  ?  ?  ?  H22  PQJ  40  
PQJ  H23  H23  H  0  1  N  N  N  -16.100  13.406  -54.752  ?  ?  ?  H23  PQJ  41  
PQJ  H24  H24  H  0  1  N  N  N  -25.301  14.988  -53.252  ?  ?  ?  H24  PQJ  42  
PQJ  H25  H25  H  0  1  N  N  N  -25.255  14.220  -54.875  ?  ?  ?  H25  PQJ  43  
PQJ  H26  H26  H  0  1  N  N  N  -24.877  12.059  -53.957  ?  ?  ?  H26  PQJ  44  
PQJ  H27  H27  H  0  1  N  N  N  -24.473  12.734  -52.342  ?  ?  ?  H27  PQJ  45  
PQJ  H28  H28  H  0  1  N  N  N  -26.678  13.111  -51.795  ?  ?  ?  H28  PQJ  46  
PQJ  H29  H29  H  0  1  N  N  N  -27.190  13.270  -53.509  ?  ?  ?  H29  PQJ  47  
PQJ  H30  H30  H  0  1  N  N  N  -27.832  11.102  -52.181  ?  ?  ?  H30  PQJ  48  
PQJ  H31  H31  H  0  1  N  N  N  -26.120  10.634  -52.460  ?  ?  ?  H31  PQJ  49  
PQJ  C14  C14  C  0  1  N  N  N        ?       ?        ?  ?  ?  ?  C14  PQJ  50  
PQJ  C15  C15  C  0  1  N  N  N        ?       ?        ?  ?  ?  ?  C15  PQJ  51  
PQJ  C16  C16  C  0  1  N  N  N        ?       ?        ?  ?  ?  ?  C16  PQJ  52  
PQJ  C17  C17  C  0  1  N  N  N        ?       ?        ?  ?  ?  ?  C17  PQJ  53  
PQJ  C18  C18  C  0  1  N  N  N        ?       ?        ?  ?  ?  ?  C18  PQJ  54  
PQJ  C19  C19  C  0  1  N  N  N        ?       ?        ?  ?  ?  ?  C19  PQJ  55  
PQJ  H9   H9   H  0  1  N  N  N        ?       ?        ?  ?  ?  ?  H9   PQJ  56  
PQJ  H32  H32  H  0  1  N  N  N        ?       ?        ?  ?  ?  ?  H32  PQJ  57  
PQJ  H33  H33  H  0  1  N  N  N        ?       ?        ?  ?  ?  ?  H33  PQJ  58  
PQJ  H34  H34  H  0  1  N  N  N        ?       ?        ?  ?  ?  ?  H34  PQJ  59  
PQJ  H35  H35  H  0  1  N  N  N        ?       ?        ?  ?  ?  ?  H35  PQJ  60  
PQJ  H36  H36  H  0  1  N  N  N        ?       ?        ?  ?  ?  ?  H36  PQJ  61  
PQJ  H37  H37  H  0  1  N  N  N        ?       ?        ?  ?  ?  ?  H37  PQJ  62  
PQJ  H38  H38  H  0  1  N  N  N        ?       ?        ?  ?  ?  ?  H38  PQJ  63  
PQJ  H39  H39  H  0  1  N  N  N        ?       ?        ?  ?  ?  ?  H39  PQJ  64  
PQJ  H40  H40  H  0  1  N  N  N        ?       ?        ?  ?  ?  ?  H40  PQJ  65  
PQJ  H41  H41  H  0  1  N  N  N        ?       ?        ?  ?  ?  ?  H41  PQJ  66  
PQJ  H42  H42  H  0  1  N  N  N        ?       ?        ?  ?  ?  ?  H42  PQJ  67  
PQJ  H43  H43  H  0  1  N  N  N        ?       ?        ?  ?  ?  ?  H43  PQJ  68  
#   #
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
PQJ  C13  C12  SING  N  N   1  
PQJ  O3   P1   DOUB  N  N   2  
PQJ  C12  C11  SING  N  N   3  
PQJ  C5   N1   SING  N  N   4  
PQJ  O2   P1   SING  N  N   5  
PQJ  P1   O4   SING  N  N   6  
PQJ  P1   O1   SING  N  N   7  
PQJ  C4   N1   SING  N  N   8  
PQJ  N1   C3   SING  N  N   9  
PQJ  N1   C2   SING  N  N  10  
PQJ  C11  C10  SING  N  N  11  
PQJ  C10  C9   SING  N  N  12  
PQJ  O4   C1   SING  N  N  13  
PQJ  C1   C2   SING  N  N  14  
PQJ  O1   C6   SING  N  N  15  
PQJ  C6   C7   SING  N  N  16  
PQJ  C7   C8   SING  N  N  17  
PQJ  C9   C8   SING  N  N  18  
PQJ  C10  H1   SING  N  N  19  
PQJ  C10  H2   SING  N  N  20  
PQJ  C11  H3   SING  N  N  21  
PQJ  C11  H4   SING  N  N  22  
PQJ  C12  H5   SING  N  N  23  
PQJ  C12  H6   SING  N  N  24  
PQJ  C13  H7   SING  N  N  25  
PQJ  C13  H8   SING  N  N  26  
PQJ  O2   H10  SING  N  N  27  
PQJ  C1   H11  SING  N  N  28  
PQJ  C1   H12  SING  N  N  29  
PQJ  C2   H13  SING  N  N  30  
PQJ  C2   H14  SING  N  N  31  
PQJ  C5   H15  SING  N  N  32  
PQJ  C5   H16  SING  N  N  33  
PQJ  C5   H17  SING  N  N  34  
PQJ  C4   H18  SING  N  N  35  
PQJ  C4   H19  SING  N  N  36  
PQJ  C4   H20  SING  N  N  37  
PQJ  C3   H21  SING  N  N  38  
PQJ  C3   H22  SING  N  N  39  
PQJ  C3   H23  SING  N  N  40  
PQJ  C6   H24  SING  N  N  41  
PQJ  C6   H25  SING  N  N  42  
PQJ  C7   H26  SING  N  N  43  
PQJ  C7   H27  SING  N  N  44  
PQJ  C8   H28  SING  N  N  45  
PQJ  C8   H29  SING  N  N  46  
PQJ  C9   H30  SING  N  N  47  
PQJ  C9   H31  SING  N  N  48  
PQJ  C13  C14  SING  N  N  49  
PQJ  C14  C15  SING  N  N  50  
PQJ  C15  C16  SING  N  N  51  
PQJ  C16  C17  SING  N  N  52  
PQJ  C17  C18  SING  N  N  53  
PQJ  C18  C19  SING  N  N  54  
PQJ  C14  H9   SING  N  N  55  
PQJ  C14  H32  SING  N  N  56  
PQJ  C15  H33  SING  N  N  57  
PQJ  C15  H34  SING  N  N  58  
PQJ  C16  H35  SING  N  N  59  
PQJ  C16  H36  SING  N  N  60  
PQJ  C17  H37  SING  N  N  61  
PQJ  C17  H38  SING  N  N  62  
PQJ  C18  H39  SING  N  N  63  
PQJ  C18  H40  SING  N  N  64  
PQJ  C19  H41  SING  N  N  65  
PQJ  C19  H42  SING  N  N  66  
PQJ  C19  H43  SING  N  N  67  
#   #
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
PQJ  InChI             InChI                 1.03   "InChI=1S/C19H43NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-23-25(21,22)24-19-17-20(2,3)4/h5-19H2,1-4H3,(H,21,22)"  
PQJ  InChIKey          InChI                 1.03   JOPCRKJIQSCIFM-UHFFFAOYSA-N  
PQJ  SMILES_CANONICAL  CACTVS                3.385  "CCCCCCCCCCCCCCO[P](O)(=O)OCC[N](C)(C)C"  
PQJ  SMILES            CACTVS                3.385  "CCCCCCCCCCCCCCO[P](O)(=O)OCC[N](C)(C)C"  
PQJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCCCCCCCCCCCCOP(=O)(O)OCC[N](C)(C)C"  
PQJ  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCCCCCCCCCCCCOP(=O)(O)OCC[N](C)(C)C"  
#
_pdbx_chem_comp_identifier.comp_id          PQJ
_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       "tetradecyl 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
PQJ  "Create component"  2019-08-21  RCSB  
PQJ  "Initial release"   2020-03-25  RCSB  
PQJ  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     PQJ
_pdbx_chem_comp_synonyms.name        "tetradecyl 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
