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 ? ##