data_SBM # _chem_comp.id SBM _chem_comp.name "2-[[(2~{S})-2-decanoyloxy-3-dodecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H61 N O8 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 594.781 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SBM _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 6UZ8 _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 SBM O11 O1 O 0 1 N N N 151.455 175.935 150.959 -1.646 0.530 3.484 O11 SBM 1 SBM C11 C1 C 0 1 N N N 150.503 176.442 150.412 -1.351 0.153 2.375 C11 SBM 2 SBM C12 C2 C 0 1 N N N 150.418 176.673 148.895 -2.365 0.217 1.262 C12 SBM 3 SBM C13 C3 C 0 1 N N N 151.731 177.218 148.255 -3.675 0.796 1.799 C13 SBM 4 SBM C14 C4 C 0 1 N N N 151.659 177.484 146.719 -4.705 0.861 0.669 C14 SBM 5 SBM C15 C5 C 0 1 N N N 152.911 178.180 146.094 -6.016 1.440 1.206 C15 SBM 6 SBM C16 C6 C 0 1 N N N 152.756 178.724 144.644 -7.045 1.505 0.076 C16 SBM 7 SBM C17 C7 C 0 1 N N N 154.071 178.749 143.809 -8.356 2.084 0.613 C17 SBM 8 SBM C18 C8 C 0 1 N N N 154.252 179.942 142.833 -9.385 2.149 -0.517 C18 SBM 9 SBM C19 C9 C 0 1 N N N 155.665 180.582 142.855 -10.696 2.727 0.020 C19 SBM 10 SBM C20 C10 C 0 1 N N N 156.180 181.111 141.500 -11.725 2.793 -1.110 C20 SBM 11 SBM C21 C11 C 0 1 N N N 157.718 181.142 141.414 -13.036 3.372 -0.573 C21 SBM 12 SBM C22 C12 C 0 1 N N N 158.284 182.336 140.652 -14.066 3.437 -1.703 C22 SBM 13 SBM O3 O2 O 0 1 N N N 149.419 176.832 151.165 -0.118 -0.319 2.132 O3 SBM 14 SBM C3 C13 C 0 1 N N N 149.299 176.368 152.515 0.809 -0.347 3.250 C3 SBM 15 SBM C2 C14 C 0 1 N N S 147.799 176.005 152.868 2.152 -0.912 2.785 C2 SBM 16 SBM C1 C15 C 0 1 N N N 147.112 177.210 153.563 1.934 -2.282 2.140 C1 SBM 17 SBM O3P O3 O 0 1 N N N 147.621 177.339 154.843 0.970 -2.166 1.091 O3P SBM 18 SBM P P1 P 0 1 N N N 146.932 178.369 155.940 0.496 -3.416 0.194 P SBM 19 SBM O2 O4 O 0 1 N N N 147.082 175.735 151.640 2.747 -0.010 1.815 O2 SBM 20 SBM C31 C16 C 0 1 N N N 146.082 174.781 151.570 4.088 0.029 1.761 C31 SBM 21 SBM O31 O5 O 0 1 N N N 145.257 174.727 152.455 4.742 -0.668 2.499 O31 SBM 22 SBM C32 C17 C 0 1 N N N 146.044 173.818 150.374 4.776 0.941 0.779 C32 SBM 23 SBM C33 C18 C 0 1 N N N 144.614 173.665 149.761 6.292 0.794 0.922 C33 SBM 24 SBM C34 C19 C 0 1 N N N 144.222 172.262 149.214 6.991 1.720 -0.075 C34 SBM 25 SBM C35 C20 C 0 1 N N N 143.789 172.212 147.708 8.507 1.572 0.068 C35 SBM 26 SBM C36 C21 C 0 1 N N N 143.806 173.562 146.953 9.206 2.499 -0.929 C36 SBM 27 SBM C37 C22 C 0 1 N N N 143.990 173.473 145.419 10.722 2.351 -0.786 C37 SBM 28 SBM C38 C23 C 0 1 N N N 144.756 174.672 144.828 11.422 3.277 -1.783 C38 SBM 29 SBM C39 C24 C 0 1 N N N 144.769 174.722 143.298 12.938 3.130 -1.640 C39 SBM 30 SBM C40 C25 C 0 1 N N N 145.490 175.950 142.754 13.637 4.056 -2.637 C40 SBM 31 SBM O1 O6 O 0 1 N N N 147.804 179.565 156.130 0.003 -4.497 1.076 O1 SBM 32 SBM O4 O7 O 0 1 N N N 146.222 177.587 156.991 1.740 -3.957 -0.673 O4 SBM 33 SBM O5 O8 O 0 1 N N N 145.546 179.104 155.107 -0.685 -2.950 -0.795 O5 SBM 34 SBM C4 C26 C 0 1 N N N 144.383 179.131 155.804 -1.390 -3.855 -1.647 C4 SBM 35 SBM C5 C27 C 0 1 N N N 143.278 179.498 154.782 -2.442 -3.086 -2.450 C5 SBM 36 SBM N1 N1 N 1 1 N N N 141.923 179.713 155.490 -1.772 -2.167 -3.380 N1 SBM 37 SBM C6 C28 C 0 1 N N N 140.866 180.019 154.450 -1.052 -1.138 -2.619 C6 SBM 38 SBM C7 C29 C 0 1 N N N 141.498 178.472 156.258 -0.820 -2.918 -4.210 C7 SBM 39 SBM C8 C30 C 0 1 N N N 142.020 180.892 156.443 -2.775 -1.528 -4.242 C8 SBM 40 SBM H1 H1 H 0 1 N N N 149.614 177.398 148.701 -1.987 0.855 0.462 H1 SBM 41 SBM H2 H2 H 0 1 N N N 150.172 175.715 148.414 -2.542 -0.785 0.873 H2 SBM 42 SBM H3 H3 H 0 1 N N N 152.529 176.483 148.436 -4.053 0.158 2.598 H3 SBM 43 SBM H4 H4 H 0 1 N N N 151.985 178.165 148.753 -3.498 1.798 2.187 H4 SBM 44 SBM H5 H5 H 0 1 N N N 150.785 178.124 146.527 -4.327 1.499 -0.131 H5 SBM 45 SBM H6 H6 H 0 1 N N N 153.732 177.448 146.090 -6.393 0.802 2.005 H6 SBM 46 SBM H7 H7 H 0 1 N N N 152.370 179.752 144.704 -6.667 2.143 -0.723 H7 SBM 47 SBM H8 H8 H 0 1 N N N 152.028 178.089 144.117 -7.223 0.502 -0.313 H8 SBM 48 SBM H9 H9 H 0 1 N N N 154.107 177.824 143.215 -8.734 1.446 1.412 H9 SBM 49 SBM H10 H10 H 0 1 N N N 154.914 178.765 144.515 -8.178 3.086 1.002 H10 SBM 50 SBM H11 H11 H 0 1 N N N 153.519 180.718 143.099 -9.007 2.787 -1.316 H11 SBM 51 SBM H12 H12 H 0 1 N N N 154.053 179.584 141.812 -9.563 1.146 -0.905 H12 SBM 52 SBM H13 H13 H 0 1 N N N 156.375 179.822 143.213 -11.074 2.090 0.819 H13 SBM 53 SBM H14 H14 H 0 1 N N N 155.643 181.425 143.561 -10.518 3.730 0.409 H14 SBM 54 SBM H15 H15 H 0 1 N N N 155.800 182.133 141.355 -11.347 3.431 -1.909 H15 SBM 55 SBM H16 H16 H 0 1 N N N 155.797 180.460 140.700 -11.903 1.790 -1.498 H16 SBM 56 SBM H17 H17 H 0 1 N N N 158.053 180.223 140.911 -13.414 2.734 0.227 H17 SBM 57 SBM H18 H18 H 0 1 N N N 158.119 181.166 142.438 -12.858 4.374 -0.184 H18 SBM 58 SBM H19 H19 H 0 1 N N N 159.382 182.277 140.641 -14.999 3.849 -1.320 H19 SBM 59 SBM H20 H20 H 0 1 N N N 157.906 182.324 139.619 -13.688 4.075 -2.502 H20 SBM 60 SBM H21 H21 H 0 1 N N N 157.972 183.268 141.146 -14.243 2.434 -2.091 H21 SBM 61 SBM H22 H22 H 0 1 N N N 149.924 175.472 152.643 0.952 0.665 3.629 H22 SBM 62 SBM H23 H23 H 0 1 N N N 149.647 177.158 153.197 0.404 -0.977 4.042 H23 SBM 63 SBM H24 H24 H 0 1 N N N 147.784 175.132 153.538 2.819 -1.016 3.641 H24 SBM 64 SBM H25 H25 H 0 1 N N N 147.312 178.129 152.992 2.876 -2.645 1.730 H25 SBM 65 SBM H26 H26 H 0 1 N N N 146.027 177.038 153.613 1.570 -2.983 2.891 H26 SBM 66 SBM H27 H27 H 0 1 N N N 146.390 172.829 150.709 4.479 0.674 -0.235 H27 SBM 67 SBM H28 H28 H 0 1 N N N 146.721 174.199 149.595 4.491 1.974 0.981 H28 SBM 68 SBM H29 H29 H 0 1 N N N 144.532 174.379 148.929 6.589 1.061 1.936 H29 SBM 69 SBM H30 H30 H 0 1 N N N 143.888 173.930 150.544 6.577 -0.239 0.720 H30 SBM 70 SBM H31 H31 H 0 1 N N N 143.383 171.887 149.819 6.694 1.453 -1.089 H31 SBM 71 SBM H32 H32 H 0 1 N N N 142.764 171.815 147.665 8.804 1.839 1.082 H32 SBM 72 SBM H33 H33 H 0 1 N N N 144.632 174.165 147.358 8.909 2.232 -1.943 H33 SBM 73 SBM H34 H34 H 0 1 N N N 142.851 174.071 147.149 8.921 3.531 -0.727 H34 SBM 74 SBM H35 H35 H 0 1 N N N 142.996 173.428 144.950 11.020 2.618 0.228 H35 SBM 75 SBM H36 H36 H 0 1 N N N 144.547 172.553 145.187 11.008 1.318 -0.988 H36 SBM 76 SBM H37 H37 H 0 1 N N N 145.797 174.622 145.179 11.124 3.010 -2.797 H37 SBM 77 SBM H38 H38 H 0 1 N N N 144.288 175.596 145.198 11.136 4.310 -1.581 H38 SBM 78 SBM H39 H39 H 0 1 N N N 143.730 174.736 142.938 13.235 3.397 -0.626 H39 SBM 79 SBM H40 H40 H 0 1 N N N 145.275 173.821 142.921 13.223 2.097 -1.842 H40 SBM 80 SBM H41 H41 H 0 1 N N N 145.467 175.932 141.654 13.340 3.789 -3.651 H41 SBM 81 SBM H42 H42 H 0 1 N N N 144.989 176.860 143.116 13.351 5.089 -2.435 H42 SBM 82 SBM H43 H43 H 0 1 N N N 146.534 175.945 143.099 14.717 3.951 -2.535 H43 SBM 83 SBM H44 H44 H 0 1 N N N 146.403 177.965 157.844 2.115 -3.300 -1.275 H44 SBM 84 SBM H45 H45 H 0 1 N N N 144.433 179.888 156.601 -0.688 -4.332 -2.331 H45 SBM 85 SBM H46 H46 H 0 1 N N N 144.181 178.145 156.247 -1.881 -4.617 -1.041 H46 SBM 86 SBM H47 H47 H 0 1 N N N 143.177 178.682 154.052 -3.055 -3.790 -3.012 H47 SBM 87 SBM H48 H48 H 0 1 N N N 143.563 180.424 154.260 -3.074 -2.516 -1.768 H48 SBM 88 SBM H49 H49 H 0 1 N N N 139.897 180.174 154.946 -0.185 -1.585 -2.132 H49 SBM 89 SBM H50 H50 H 0 1 N N N 141.146 180.930 153.900 -0.722 -0.350 -3.296 H50 SBM 90 SBM H51 H51 H 0 1 N N N 140.788 179.176 153.748 -1.714 -0.715 -1.864 H51 SBM 91 SBM H52 H52 H 0 1 N N N 142.255 178.234 157.019 -1.355 -3.682 -4.775 H52 SBM 92 SBM H53 H53 H 0 1 N N N 140.531 178.658 156.748 -0.324 -2.237 -4.900 H53 SBM 93 SBM H54 H54 H 0 1 N N N 141.400 177.626 155.562 -0.077 -3.393 -3.570 H54 SBM 94 SBM H55 H55 H 0 1 N N N 142.785 180.685 157.206 -3.481 -0.970 -3.627 H55 SBM 95 SBM H56 H56 H 0 1 N N N 142.298 181.796 155.881 -2.278 -0.846 -4.933 H56 SBM 96 SBM H57 H57 H 0 1 N N N 141.047 181.049 156.932 -3.309 -2.291 -4.807 H57 SBM 97 SBM H58 H58 H 0 1 N N N 151.523 176.516 146.214 -4.882 -0.141 0.280 H58 SBM 98 SBM H59 H59 H 0 1 N N N 153.179 179.028 146.741 -5.838 2.443 1.594 H59 SBM 99 SBM H60 H60 H 0 1 N N N 145.090 171.597 149.338 6.706 2.752 0.127 H60 SBM 100 SBM H61 H61 H 0 1 N N N 144.470 171.525 147.185 8.792 0.540 -0.134 H61 SBM 101 # # 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 SBM C22 C21 SING N N 1 SBM C21 C20 SING N N 2 SBM C20 C19 SING N N 3 SBM C40 C39 SING N N 4 SBM C18 C19 SING N N 5 SBM C18 C17 SING N N 6 SBM C39 C38 SING N N 7 SBM C17 C16 SING N N 8 SBM C16 C15 SING N N 9 SBM C38 C37 SING N N 10 SBM C37 C36 SING N N 11 SBM C15 C14 SING N N 12 SBM C14 C13 SING N N 13 SBM C36 C35 SING N N 14 SBM C35 C34 SING N N 15 SBM C13 C12 SING N N 16 SBM C12 C11 SING N N 17 SBM C34 C33 SING N N 18 SBM C33 C32 SING N N 19 SBM C32 C31 SING N N 20 SBM C11 O11 DOUB N N 21 SBM C11 O3 SING N N 22 SBM O3 C3 SING N N 23 SBM C31 O2 SING N N 24 SBM C31 O31 DOUB N N 25 SBM O2 C2 SING N N 26 SBM C3 C2 SING N N 27 SBM C2 C1 SING N N 28 SBM C1 O3P SING N N 29 SBM C6 N1 SING N N 30 SBM C5 N1 SING N N 31 SBM C5 C4 SING N N 32 SBM O3P P SING N N 33 SBM O5 C4 SING N N 34 SBM O5 P SING N N 35 SBM N1 C7 SING N N 36 SBM N1 C8 SING N N 37 SBM P O1 DOUB N N 38 SBM P O4 SING N N 39 SBM C12 H1 SING N N 40 SBM C12 H2 SING N N 41 SBM C13 H3 SING N N 42 SBM C13 H4 SING N N 43 SBM C14 H5 SING N N 44 SBM C15 H6 SING N N 45 SBM C16 H7 SING N N 46 SBM C16 H8 SING N N 47 SBM C17 H9 SING N N 48 SBM C17 H10 SING N N 49 SBM C18 H11 SING N N 50 SBM C18 H12 SING N N 51 SBM C19 H13 SING N N 52 SBM C19 H14 SING N N 53 SBM C20 H15 SING N N 54 SBM C20 H16 SING N N 55 SBM C21 H17 SING N N 56 SBM C21 H18 SING N N 57 SBM C22 H19 SING N N 58 SBM C22 H20 SING N N 59 SBM C22 H21 SING N N 60 SBM C3 H22 SING N N 61 SBM C3 H23 SING N N 62 SBM C2 H24 SING N N 63 SBM C1 H25 SING N N 64 SBM C1 H26 SING N N 65 SBM C32 H27 SING N N 66 SBM C32 H28 SING N N 67 SBM C33 H29 SING N N 68 SBM C33 H30 SING N N 69 SBM C34 H31 SING N N 70 SBM C35 H32 SING N N 71 SBM C36 H33 SING N N 72 SBM C36 H34 SING N N 73 SBM C37 H35 SING N N 74 SBM C37 H36 SING N N 75 SBM C38 H37 SING N N 76 SBM C38 H38 SING N N 77 SBM C39 H39 SING N N 78 SBM C39 H40 SING N N 79 SBM C40 H41 SING N N 80 SBM C40 H42 SING N N 81 SBM C40 H43 SING N N 82 SBM O4 H44 SING N N 83 SBM C4 H45 SING N N 84 SBM C4 H46 SING N N 85 SBM C5 H47 SING N N 86 SBM C5 H48 SING N N 87 SBM C6 H49 SING N N 88 SBM C6 H50 SING N N 89 SBM C6 H51 SING N N 90 SBM C7 H52 SING N N 91 SBM C7 H53 SING N N 92 SBM C7 H54 SING N N 93 SBM C8 H55 SING N N 94 SBM C8 H56 SING N N 95 SBM C8 H57 SING N N 96 SBM C14 H58 SING N N 97 SBM C15 H59 SING N N 98 SBM C34 H60 SING N N 99 SBM C35 H61 SING N N 100 # # 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 SBM InChI InChI 1.03 "InChI=1S/C30H60NO8P/c1-6-8-10-12-14-15-17-18-20-22-29(32)36-26-28(27-38-40(34,35)37-25-24-31(3,4)5)39-30(33)23-21-19-16-13-11-9-7-2/h28H,6-27H2,1-5H3/p+1/t28-/m0/s1" SBM InChIKey InChI 1.03 YCHNJZJVKCSKTN-NDEPHWFRSA-O SBM SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC" SBM SMILES CACTVS 3.385 "CCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC" SBM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC" SBM SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC" # _pdbx_chem_comp_identifier.comp_id SBM _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-decanoyloxy-3-dodecanoyloxy-propoxy]-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 SBM "Create component" 2020-03-06 RCSB SBM "Initial release" 2020-03-18 RCSB ##