data_DPW # _chem_comp.id DPW _chem_comp.name "decyl 2-trimethylazaniumylethyl phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H34 N O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 323.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DPW _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 3FF5 _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 DPW C1 C1 C 0 1 N N N 23.482 14.138 60.228 -6.611 0.949 -1.322 C1 DPW 1 DPW C2 C2 C 0 1 N N N 24.880 15.876 61.118 -4.811 2.096 -0.229 C2 DPW 2 DPW C3 C3 C 0 1 N N N 22.904 16.438 59.912 -7.083 2.606 0.347 C3 DPW 3 DPW C4 C4 C 0 1 N N N 24.734 15.499 58.693 -6.128 0.500 0.984 C4 DPW 4 DPW C5 C5 C 0 1 N N N 26.254 15.605 58.820 -5.258 -0.668 0.513 C5 DPW 5 DPW C10 C10 C 0 1 N N N 33.299 15.162 56.399 4.922 -0.431 -0.119 C10 DPW 6 DPW C11 C11 C 0 1 N N N 34.559 15.285 55.551 6.049 0.576 0.117 C11 DPW 7 DPW C6 C6 C 0 1 N N N 30.258 13.175 59.455 -0.032 -1.088 -0.099 C6 DPW 8 DPW C7 C7 C 0 1 N N N 31.463 14.031 59.064 1.096 -0.082 0.138 C7 DPW 9 DPW C9 C9 C 0 1 N N N 33.495 14.203 57.564 3.572 0.247 0.128 C9 DPW 10 DPW O3 O3 O 0 1 N N N 27.088 12.005 58.725 -2.698 -2.488 0.859 O3 DPW 11 DPW P P P 0 1 N N N 27.612 13.358 59.120 -2.700 -1.220 -0.025 P DPW 12 DPW O4 O4 O -1 1 N N N 27.533 13.797 60.563 -2.905 -1.623 -1.503 O4 DPW 13 DPW O1 O1 O 0 1 N N N 26.865 14.460 58.218 -3.895 -0.246 0.437 O1 DPW 14 DPW N N N 1 1 N N N 24.021 15.485 59.988 -6.158 1.538 -0.055 N DPW 15 DPW O2 O2 O 0 1 N N N 29.142 13.507 58.623 -1.292 -0.455 0.132 O2 DPW 16 DPW C8 C8 C 0 1 N N N 32.212 13.440 57.872 2.445 -0.759 -0.109 C8 DPW 17 DPW C12 C12 C 0 1 N N N 34.207 15.896 54.201 7.398 -0.102 -0.130 C12 DPW 18 DPW C13 C13 C 0 1 N N N 35.403 16.567 53.535 8.526 0.905 0.107 C13 DPW 19 DPW C14 C14 C 0 1 N N N 35.042 16.955 52.104 9.875 0.227 -0.140 C14 DPW 20 DPW C15 C15 C 0 1 N N N 35.865 18.131 51.627 11.003 1.234 0.097 C15 DPW 21 DPW H1 H1 H 0 1 N N N 23.347 13.620 59.267 -5.925 0.156 -1.621 H1 DPW 22 DPW H1A H1A H 0 1 N N N 24.183 13.569 60.856 -7.611 0.535 -1.194 H1A DPW 23 DPW H1B H1B H 0 1 N N N 22.512 14.218 60.740 -6.634 1.719 -2.093 H1B DPW 24 DPW H2 H2 H 0 1 N N N 25.920 15.974 60.772 -4.863 2.980 -0.864 H2 DPW 25 DPW H2A H2A H 0 1 N N N 24.537 16.839 61.523 -4.403 2.371 0.744 H2A DPW 26 DPW H2B H2B H 0 1 N N N 24.825 15.107 61.903 -4.166 1.351 -0.695 H2B DPW 27 DPW H3 H3 H 0 1 N N N 22.555 16.676 60.928 -8.083 2.191 0.476 H3 DPW 28 DPW H3A H3A H 0 1 N N N 23.242 17.360 59.415 -6.747 3.043 1.287 H3A DPW 29 DPW H3B H3B H 0 1 N N N 22.080 15.991 59.336 -7.105 3.376 -0.424 H3B DPW 30 DPW H4 H4 H 0 1 N N N 24.380 16.368 58.120 -7.141 0.145 1.173 H4 DPW 31 DPW H4A H4A H 0 1 N N N 24.520 14.540 58.199 -5.712 0.916 1.901 H4A DPW 32 DPW H5 H5 H 0 1 N N N 26.602 16.516 58.311 -5.344 -1.493 1.220 H5 DPW 33 DPW H5A H5A H 0 1 N N N 26.530 15.651 59.884 -5.592 -0.996 -0.471 H5A DPW 34 DPW H10 H10 H 0 1 N N N 33.044 16.155 56.798 4.965 -0.789 -1.148 H10 DPW 35 DPW H10A H10A H 0 0 N N N 32.493 14.769 55.762 5.036 -1.272 0.564 H10A DPW 36 DPW H11 H11 H 0 1 N N N 35.286 15.930 56.067 5.935 1.417 -0.566 H11 DPW 37 DPW H11A H11A H 0 0 N N N 34.996 14.287 55.398 6.006 0.935 1.146 H11A DPW 38 DPW H6 H6 H 0 1 N N N 30.507 12.112 59.325 0.012 -1.447 -1.127 H6 DPW 39 DPW H6A H6A H 0 1 N N N 29.999 13.368 60.507 0.083 -1.929 0.585 H6A DPW 40 DPW H7 H7 H 0 1 N N N 31.109 15.037 58.795 0.981 0.760 -0.545 H7 DPW 41 DPW H7A H7A H 0 1 N N N 32.152 14.067 59.920 1.052 0.277 1.166 H7A DPW 42 DPW H9 H9 H 0 1 N N N 34.284 13.482 57.303 3.529 0.606 1.156 H9 DPW 43 DPW H9A H9A H 0 1 N N N 33.776 14.787 58.453 3.458 1.089 -0.556 H9A DPW 44 DPW H8 H8 H 0 1 N N N 32.472 12.396 58.103 2.559 -1.601 0.575 H8 DPW 45 DPW H8A H8A H 0 1 N N N 31.557 13.508 56.991 2.488 -1.118 -1.137 H8A DPW 46 DPW H12 H12 H 0 1 N N N 33.844 15.095 53.540 7.513 -0.943 0.554 H12 DPW 47 DPW H12A H12A H 0 0 N N N 33.440 16.667 54.370 7.442 -0.461 -1.158 H12A DPW 48 DPW H13 H13 H 0 1 N N N 35.678 17.470 54.100 8.411 1.746 -0.576 H13 DPW 49 DPW H13A H13A H 0 0 N N N 36.252 15.868 53.521 8.483 1.264 1.135 H13A DPW 50 DPW H14 H14 H 0 1 N N N 35.234 16.096 51.444 9.990 -0.614 0.544 H14 DPW 51 DPW H14A H14A H 0 0 N N N 33.980 17.241 52.079 9.918 -0.132 -1.168 H14A DPW 52 DPW H15 H15 H 0 1 N N N 36.065 18.806 52.472 10.888 2.075 -0.587 H15 DPW 53 DPW H15A H15A H 0 0 N N N 36.818 17.768 51.215 10.959 1.593 1.125 H15A DPW 54 DPW H15B H15B H 0 0 N N N 35.311 18.674 50.847 11.964 0.751 -0.079 H15B DPW 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 DPW C1 N SING N N 1 DPW C2 N SING N N 2 DPW C3 N SING N N 3 DPW C4 C5 SING N N 4 DPW C4 N SING N N 5 DPW C5 O1 SING N N 6 DPW C10 C11 SING N N 7 DPW C10 C9 SING N N 8 DPW C11 C12 SING N N 9 DPW C6 C7 SING N N 10 DPW C6 O2 SING N N 11 DPW C7 C8 SING N N 12 DPW C9 C8 SING N N 13 DPW O3 P DOUB N N 14 DPW P O4 SING N N 15 DPW P O1 SING N N 16 DPW P O2 SING N N 17 DPW C12 C13 SING N N 18 DPW C13 C14 SING N N 19 DPW C14 C15 SING N N 20 DPW C1 H1 SING N N 21 DPW C1 H1A SING N N 22 DPW C1 H1B SING N N 23 DPW C2 H2 SING N N 24 DPW C2 H2A SING N N 25 DPW C2 H2B SING N N 26 DPW C3 H3 SING N N 27 DPW C3 H3A SING N N 28 DPW C3 H3B SING N N 29 DPW C4 H4 SING N N 30 DPW C4 H4A SING N N 31 DPW C5 H5 SING N N 32 DPW C5 H5A SING N N 33 DPW C10 H10 SING N N 34 DPW C10 H10A SING N N 35 DPW C11 H11 SING N N 36 DPW C11 H11A SING N N 37 DPW C6 H6 SING N N 38 DPW C6 H6A SING N N 39 DPW C7 H7 SING N N 40 DPW C7 H7A SING N N 41 DPW C9 H9 SING N N 42 DPW C9 H9A SING N N 43 DPW C8 H8 SING N N 44 DPW C8 H8A SING N N 45 DPW C12 H12 SING N N 46 DPW C12 H12A SING N N 47 DPW C13 H13 SING N N 48 DPW C13 H13A SING N N 49 DPW C14 H14 SING N N 50 DPW C14 H14A SING N N 51 DPW C15 H15 SING N N 52 DPW C15 H15A SING N N 53 DPW C15 H15B SING N N 54 # 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 DPW SMILES ACDLabs 10.04 "[O-]P(=O)(OCCCCCCCCCC)OCC[N+](C)(C)C" DPW SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCO[P]([O-])(=O)OCC[N+](C)(C)C" DPW SMILES CACTVS 3.341 "CCCCCCCCCCO[P]([O-])(=O)OCC[N+](C)(C)C" DPW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCO[P@@](=O)([O-])OCC[N+](C)(C)C" DPW SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C" DPW InChI InChI 1.03 "InChI=1S/C15H34NO4P/c1-5-6-7-8-9-10-11-12-14-19-21(17,18)20-15-13-16(2,3)4/h5-15H2,1-4H3" DPW InChIKey InChI 1.03 VVVDGSCGBGBGFN-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier DPW "SYSTEMATIC NAME" ACDLabs 10.04 "decyl 2-(trimethylammonio)ethyl phosphate" DPW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "decyl 2-trimethylazaniumylethyl 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 DPW "Create component" 2008-12-03 PDBJ DPW "Modify descriptor" 2011-06-04 RCSB #