data_S9Y # _chem_comp.id S9Y _chem_comp.name "2-[[(2~{S})-2-decanoyloxypropoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H39 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2020-03-06 _chem_comp.pdbx_modified_date 2020-03-13 _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 396.479 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S9Y _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 6UZA _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 S9Y C3 C1 C 0 1 N N N 149.262 179.562 153.559 -1.192 -2.639 1.974 C3 S9Y 1 S9Y C2 C2 C 0 1 N N S 148.477 178.524 154.347 -0.828 -2.657 0.488 C2 S9Y 2 S9Y C1 C3 C 0 1 N N N 148.394 179.008 155.830 -2.105 -2.589 -0.350 C1 S9Y 3 S9Y O3P O1 O 0 1 N N N 147.710 180.221 155.871 -2.869 -1.445 0.035 O3P S9Y 4 S9Y P P1 P 0 1 N N N 147.680 181.193 157.250 -4.278 -1.061 -0.642 P S9Y 5 S9Y O2 O2 O 0 1 N N N 147.139 178.404 153.840 0.013 -1.513 0.182 O2 S9Y 6 S9Y C31 C4 C 0 1 N N N 146.752 177.239 153.232 1.339 -1.683 0.300 C31 S9Y 7 S9Y O31 O3 O 0 1 N N N 147.285 176.194 153.557 1.783 -2.752 0.647 O31 S9Y 8 S9Y C32 C5 C 0 1 N N N 145.656 177.360 152.173 2.275 -0.541 -0.001 C32 S9Y 9 S9Y C33 C6 C 0 1 N N N 145.548 176.136 151.218 3.720 -0.997 0.210 C33 S9Y 10 S9Y C34 C7 C 0 1 N N N 144.793 176.384 149.886 4.670 0.163 -0.096 C34 S9Y 11 S9Y C35 C8 C 0 1 N N N 145.483 175.807 148.619 6.116 -0.292 0.115 C35 S9Y 12 S9Y C36 C9 C 0 1 N N N 145.186 176.567 147.302 7.066 0.867 -0.191 C36 S9Y 13 S9Y C37 C10 C 0 1 N N N 146.398 176.748 146.365 8.511 0.412 0.020 C37 S9Y 14 S9Y C38 C11 C 0 1 N N N 146.357 178.037 145.525 9.461 1.572 -0.286 C38 S9Y 15 S9Y C39 C12 C 0 1 N N N 147.746 178.647 145.317 10.906 1.116 -0.075 C39 S9Y 16 S9Y C40 C13 C 0 1 N N N 147.713 180.121 144.937 11.856 2.276 -0.381 C40 S9Y 17 S9Y O1 O4 O 0 1 N N N 147.194 180.367 158.382 -4.046 -0.691 -2.191 O1 S9Y 18 S9Y O4 O5 O 0 1 N N N 148.823 182.134 157.190 -5.202 -2.214 -0.543 O4 S9Y 19 S9Y O5 O6 O 0 1 N N N 146.351 182.404 157.207 -4.915 0.204 0.123 O5 S9Y 20 S9Y C4 C14 C 0 1 N N N 145.084 181.956 157.392 -6.214 0.721 -0.175 C4 S9Y 21 S9Y C5 C15 C 0 1 N N N 144.230 183.205 157.791 -6.506 1.919 0.731 C5 S9Y 22 S9Y N1 N1 N 1 1 N N N 142.744 183.076 157.403 -5.596 3.022 0.394 N1 S9Y 23 S9Y C6 C16 C 0 1 N N N 142.602 182.734 155.943 -5.963 4.214 1.169 C6 S9Y 24 S9Y C7 C17 C 0 1 N N N 142.092 181.966 158.204 -4.216 2.634 0.715 C7 S9Y 25 S9Y C8 C18 C 0 1 N N N 141.992 184.357 157.698 -5.700 3.320 -1.041 C8 S9Y 26 S9Y H1 H1 H 0 1 N N N 150.282 179.637 153.964 -1.730 -1.720 2.205 H1 S9Y 27 S9Y H2 H2 H 0 1 N N N 149.309 179.261 152.502 -1.823 -3.497 2.204 H2 S9Y 28 S9Y H3 H3 H 0 1 N N N 148.763 180.539 153.641 -0.282 -2.687 2.572 H3 S9Y 29 S9Y H4 H4 H 0 1 N N N 149.000 177.557 154.311 -0.289 -3.576 0.257 H4 S9Y 30 S9Y H5 H5 H 0 1 N N N 147.857 178.261 156.433 -1.844 -2.513 -1.406 H5 S9Y 31 S9Y H6 H6 H 0 1 N N N 149.409 179.143 156.232 -2.695 -3.491 -0.187 H6 S9Y 32 S9Y H7 H7 H 0 1 N N N 145.862 178.254 151.565 2.141 -0.224 -1.035 H7 S9Y 33 S9Y H8 H8 H 0 1 N N N 144.692 177.481 152.688 2.056 0.293 0.665 H8 S9Y 34 S9Y H9 H9 H 0 1 N N N 145.026 175.332 151.757 3.855 -1.313 1.244 H9 S9Y 35 S9Y H10 H10 H 0 1 N N N 146.569 175.809 150.971 3.939 -1.831 -0.457 H10 S9Y 36 S9Y H11 H11 H 0 1 N N N 144.688 177.471 149.751 4.536 0.480 -1.130 H11 S9Y 37 S9Y H12 H12 H 0 1 N N N 143.796 175.926 149.969 4.452 0.998 0.571 H12 S9Y 38 S9Y H13 H13 H 0 1 N N N 145.149 174.766 148.494 6.250 -0.609 1.149 H13 S9Y 39 S9Y H14 H14 H 0 1 N N N 146.570 175.826 148.785 6.334 -1.127 -0.552 H14 S9Y 40 S9Y H15 H15 H 0 1 N N N 144.805 177.565 147.563 6.932 1.184 -1.225 H15 S9Y 41 S9Y H16 H16 H 0 1 N N N 144.412 176.010 146.754 6.847 1.702 0.475 H16 S9Y 42 S9Y H17 H17 H 0 1 N N N 146.435 175.889 145.678 8.645 0.095 1.054 H17 S9Y 43 S9Y H18 H18 H 0 1 N N N 147.310 176.765 146.980 8.730 -0.422 -0.647 H18 S9Y 44 S9Y H19 H19 H 0 1 N N N 145.722 178.773 146.040 9.327 1.888 -1.320 H19 S9Y 45 S9Y H20 H20 H 0 1 N N N 145.924 177.803 144.541 9.242 2.406 0.380 H20 S9Y 46 S9Y H21 H21 H 0 1 N N N 148.253 178.092 144.514 11.040 0.799 0.959 H21 S9Y 47 S9Y H22 H22 H 0 1 N N N 148.316 178.541 146.252 11.125 0.282 -0.742 H22 S9Y 48 S9Y H23 H23 H 0 1 N N N 148.741 180.489 144.805 11.722 2.592 -1.416 H23 S9Y 49 S9Y H24 H24 H 0 1 N N N 147.155 180.245 143.997 11.638 3.110 0.285 H24 S9Y 50 S9Y H25 H25 H 0 1 N N N 147.218 180.694 145.735 12.886 1.951 -0.231 H25 S9Y 51 S9Y H26 H26 H 0 1 N N N 147.744 180.516 159.142 -3.449 0.057 -2.332 H26 S9Y 52 S9Y H27 H27 H 0 1 N N N 144.698 181.512 156.463 -6.248 1.037 -1.217 H27 S9Y 53 S9Y H28 H28 H 0 1 N N N 145.059 181.205 158.196 -6.961 -0.054 -0.005 H28 S9Y 54 S9Y H29 H29 H 0 1 N N N 144.296 183.340 158.881 -7.537 2.241 0.586 H29 S9Y 55 S9Y H30 H30 H 0 1 N N N 144.647 184.089 157.286 -6.358 1.631 1.772 H30 S9Y 56 S9Y H31 H31 H 0 1 N N N 143.148 181.804 155.729 -6.987 4.501 0.930 H31 S9Y 57 S9Y H32 H32 H 0 1 N N N 141.538 182.598 155.700 -5.887 3.993 2.234 H32 S9Y 58 S9Y H33 H33 H 0 1 N N N 143.016 183.551 155.333 -5.288 5.032 0.918 H33 S9Y 59 S9Y H34 H34 H 0 1 N N N 142.180 182.188 159.278 -3.569 3.509 0.652 H34 S9Y 60 S9Y H35 H35 H 0 1 N N N 141.029 181.892 157.931 -4.179 2.227 1.725 H35 S9Y 61 S9Y H36 H36 H 0 1 N N N 142.594 181.012 157.985 -3.876 1.879 0.006 H36 S9Y 62 S9Y H37 H37 H 0 1 N N N 142.096 184.607 158.764 -6.723 3.607 -1.280 H37 S9Y 63 S9Y H38 H38 H 0 1 N N N 142.406 185.174 157.088 -5.025 4.138 -1.292 H38 S9Y 64 S9Y H39 H39 H 0 1 N N N 140.928 184.221 157.455 -5.427 2.435 -1.617 H39 S9Y 65 # # 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 S9Y C40 C39 SING N N 1 S9Y C39 C38 SING N N 2 S9Y C38 C37 SING N N 3 S9Y C37 C36 SING N N 4 S9Y C36 C35 SING N N 5 S9Y C35 C34 SING N N 6 S9Y C34 C33 SING N N 7 S9Y C33 C32 SING N N 8 S9Y C32 C31 SING N N 9 S9Y C31 O31 DOUB N N 10 S9Y C31 O2 SING N N 11 S9Y C3 C2 SING N N 12 S9Y O2 C2 SING N N 13 S9Y C2 C1 SING N N 14 S9Y C1 O3P SING N N 15 S9Y O3P P SING N N 16 S9Y C6 N1 SING N N 17 S9Y O4 P DOUB N N 18 S9Y O5 P SING N N 19 S9Y O5 C4 SING N N 20 S9Y P O1 SING N N 21 S9Y C4 C5 SING N N 22 S9Y N1 C8 SING N N 23 S9Y N1 C5 SING N N 24 S9Y N1 C7 SING N N 25 S9Y C3 H1 SING N N 26 S9Y C3 H2 SING N N 27 S9Y C3 H3 SING N N 28 S9Y C2 H4 SING N N 29 S9Y C1 H5 SING N N 30 S9Y C1 H6 SING N N 31 S9Y C32 H7 SING N N 32 S9Y C32 H8 SING N N 33 S9Y C33 H9 SING N N 34 S9Y C33 H10 SING N N 35 S9Y C34 H11 SING N N 36 S9Y C34 H12 SING N N 37 S9Y C35 H13 SING N N 38 S9Y C35 H14 SING N N 39 S9Y C36 H15 SING N N 40 S9Y C36 H16 SING N N 41 S9Y C37 H17 SING N N 42 S9Y C37 H18 SING N N 43 S9Y C38 H19 SING N N 44 S9Y C38 H20 SING N N 45 S9Y C39 H21 SING N N 46 S9Y C39 H22 SING N N 47 S9Y C40 H23 SING N N 48 S9Y C40 H24 SING N N 49 S9Y C40 H25 SING N N 50 S9Y O1 H26 SING N N 51 S9Y C4 H27 SING N N 52 S9Y C4 H28 SING N N 53 S9Y C5 H29 SING N N 54 S9Y C5 H30 SING N N 55 S9Y C6 H31 SING N N 56 S9Y C6 H32 SING N N 57 S9Y C6 H33 SING N N 58 S9Y C7 H34 SING N N 59 S9Y C7 H35 SING N N 60 S9Y C7 H36 SING N N 61 S9Y C8 H37 SING N N 62 S9Y C8 H38 SING N N 63 S9Y C8 H39 SING N N 64 # # 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 S9Y InChI InChI 1.03 "InChI=1S/C18H38NO6P/c1-6-7-8-9-10-11-12-13-18(20)25-17(2)16-24-26(21,22)23-15-14-19(3,4)5/h17H,6-16H2,1-5H3/p+1/t17-/m0/s1" S9Y InChIKey InChI 1.03 QDKXDMCUNRVOEC-KRWDZBQOSA-O S9Y SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCC(=O)O[C@@H](C)CO[P](O)(=O)OCC[N+](C)(C)C" S9Y SMILES CACTVS 3.385 "CCCCCCCCCC(=O)O[CH](C)CO[P](O)(=O)OCC[N+](C)(C)C" S9Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCC(=O)O[C@@H](C)COP(=O)(O)OCC[N+](C)(C)C" S9Y SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCC(=O)OC(C)COP(=O)(O)OCC[N+](C)(C)C" # _pdbx_chem_comp_identifier.comp_id S9Y _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 "2-[[(2~{S})-2-decanoyloxypropoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S9Y "Create component" 2020-03-06 RCSB S9Y "Initial release" 2020-03-18 RCSB ##