data_SBJ # _chem_comp.id SBJ _chem_comp.name "[(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-octanoyloxy-propan-2-yl] octadecanoate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H62 N O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _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 607.800 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SBJ _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 SBJ C48 C1 C 0 1 N N N 153.784 152.888 148.933 19.529 1.679 -1.390 C48 SBJ 1 SBJ C47 C2 C 0 1 N N N 152.503 153.622 148.559 18.427 0.811 -0.780 C47 SBJ 2 SBJ C46 C3 C 0 1 N N N 152.335 153.789 147.050 17.063 1.442 -1.066 C46 SBJ 3 SBJ C45 C4 C 0 1 N N N 151.074 154.582 146.692 15.961 0.573 -0.456 C45 SBJ 4 SBJ C44 C5 C 0 1 N N N 150.972 154.852 145.187 14.597 1.205 -0.743 C44 SBJ 5 SBJ C43 C6 C 0 1 N N N 149.885 155.875 144.824 13.495 0.336 -0.133 C43 SBJ 6 SBJ C42 C7 C 0 1 N N N 150.379 156.926 143.814 12.131 0.968 -0.420 C42 SBJ 7 SBJ C41 C8 C 0 1 N N N 149.393 157.192 142.667 11.029 0.100 0.191 C41 SBJ 8 SBJ C40 C9 C 0 1 N N N 150.046 157.870 141.453 9.665 0.731 -0.096 C40 SBJ 9 SBJ C39 C10 C 0 1 N N N 149.099 158.094 140.265 8.563 -0.138 0.514 C39 SBJ 10 SBJ C38 C11 C 0 1 N N N 149.762 157.804 138.918 7.199 0.494 0.227 C38 SBJ 11 SBJ C37 C12 C 0 1 N N N 149.222 158.578 137.710 6.097 -0.374 0.837 C37 SBJ 12 SBJ C36 C13 C 0 1 N N N 150.204 158.797 136.545 4.733 0.257 0.550 C36 SBJ 13 SBJ C35 C14 C 0 1 N N N 149.803 159.906 135.562 3.631 -0.611 1.161 C35 SBJ 14 SBJ C34 C15 C 0 1 N N N 150.288 159.743 134.109 2.267 0.020 0.874 C34 SBJ 15 SBJ C33 C16 C 0 1 N N N 149.149 159.608 133.066 1.164 -0.848 1.484 C33 SBJ 16 SBJ C32 C17 C 0 1 N N N 147.799 159.067 133.599 -0.199 -0.217 1.197 C32 SBJ 17 SBJ C31 C18 C 0 1 N N N 146.799 158.761 132.493 -1.285 -1.072 1.798 C31 SBJ 18 SBJ O31 O1 O 0 1 N N N 147.084 158.655 131.315 -0.998 -2.083 2.395 O31 SBJ 19 SBJ O2 O2 O 0 1 N N N 145.506 158.616 132.895 -2.572 -0.711 1.671 O2 SBJ 20 SBJ C2 C19 C 0 1 N N S 144.873 157.325 132.974 -3.564 -1.583 2.275 C2 SBJ 21 SBJ C1 C20 C 0 1 N N N 144.069 157.160 131.644 -4.001 -2.639 1.259 C1 SBJ 22 SBJ O3P O3 O 0 1 N N N 142.715 157.353 131.862 -4.671 -2.003 0.168 O3P SBJ 23 SBJ P P1 P 0 1 N N N 141.931 158.718 131.149 -5.267 -2.814 -1.088 P SBJ 24 SBJ O1P O4 O 0 1 N N N 141.642 159.670 132.254 -4.062 -3.499 -1.906 O1P SBJ 25 SBJ O2P O5 O 0 1 N N N 142.704 158.995 129.911 -6.193 -3.862 -0.604 O2P SBJ 26 SBJ O4P O6 O 0 1 N N N 140.404 158.171 130.640 -6.063 -1.800 -2.053 O4P SBJ 27 SBJ C4 C21 C 0 1 N N N 139.929 158.610 129.421 -6.796 -2.231 -3.201 C4 SBJ 28 SBJ C5 C22 C 0 1 N N N 139.086 159.891 129.643 -7.426 -1.019 -3.889 C5 SBJ 29 SBJ N6 N1 N 0 1 N N N 139.126 160.822 128.509 -6.366 -0.146 -4.411 N6 SBJ 30 SBJ C3 C23 C 0 1 N N N 143.914 157.407 134.204 -4.777 -0.754 2.704 C3 SBJ 31 SBJ O3 O7 O 0 1 N N N 143.361 156.120 134.514 -5.421 -0.195 1.529 O3 SBJ 32 SBJ C11 C24 C 0 1 N N N 143.023 155.847 135.819 -6.509 0.563 1.733 C11 SBJ 33 SBJ O11 O8 O 0 1 N N N 141.992 155.242 136.056 -6.910 0.754 2.857 O11 SBJ 34 SBJ C12 C25 C 0 1 N N N 143.989 156.340 136.898 -7.231 1.177 0.561 C12 SBJ 35 SBJ C13 C26 C 0 1 N N N 143.885 155.566 138.229 -8.427 1.987 1.066 C13 SBJ 36 SBJ C14 C27 C 0 1 N N N 145.207 155.498 139.022 -9.160 2.610 -0.124 C14 SBJ 37 SBJ C15 C28 C 0 1 N N N 145.029 154.871 140.412 -10.356 3.420 0.381 C15 SBJ 38 SBJ C16 C29 C 0 1 N N N 146.349 154.419 141.049 -11.088 4.043 -0.809 C16 SBJ 39 SBJ C17 C30 C 0 1 N N N 146.156 153.963 142.496 -12.284 4.853 -0.305 C17 SBJ 40 SBJ C18 C31 C 0 1 N N N 147.259 153.028 142.968 -13.017 5.476 -1.494 C18 SBJ 41 SBJ H1 H1 H 0 1 N N N 153.850 152.798 150.027 19.381 1.750 -2.467 H1 SBJ 42 SBJ H2 H2 H 0 1 N N N 153.776 151.884 148.483 19.491 2.676 -0.951 H2 SBJ 43 SBJ H3 H3 H 0 1 N N N 154.652 153.451 148.559 20.501 1.229 -1.186 H3 SBJ 44 SBJ H4 H4 H 0 1 N N N 152.521 154.619 149.023 18.465 -0.187 -1.218 H4 SBJ 45 SBJ H5 H5 H 0 1 N N N 151.646 153.053 148.947 18.575 0.739 0.298 H5 SBJ 46 SBJ H6 H6 H 0 1 N N N 152.270 152.793 146.588 17.025 2.439 -0.628 H6 SBJ 47 SBJ H7 H7 H 0 1 N N N 153.212 154.320 146.653 16.915 1.513 -2.144 H7 SBJ 48 SBJ H8 H8 H 0 1 N N N 151.097 155.544 147.224 15.999 -0.424 -0.895 H8 SBJ 49 SBJ H9 H9 H 0 1 N N N 150.191 154.008 147.010 16.109 0.502 0.621 H9 SBJ 50 SBJ H10 H10 H 0 1 N N N 150.743 153.904 144.677 14.559 2.202 -0.305 H10 SBJ 51 SBJ H11 H11 H 0 1 N N N 151.942 155.233 144.834 14.449 1.276 -1.821 H11 SBJ 52 SBJ H12 H12 H 0 1 N N N 149.565 156.390 145.742 13.533 -0.661 -0.572 H12 SBJ 53 SBJ H13 H13 H 0 1 N N N 149.029 155.340 144.386 13.643 0.266 0.945 H13 SBJ 54 SBJ H14 H14 H 0 1 N N N 151.327 156.574 143.382 12.093 1.965 0.019 H14 SBJ 55 SBJ H15 H15 H 0 1 N N N 150.550 157.871 144.351 11.983 1.039 -1.497 H15 SBJ 56 SBJ H16 H16 H 0 1 N N N 148.589 157.843 143.041 11.067 -0.898 -0.248 H16 SBJ 57 SBJ H17 H17 H 0 1 N N N 148.966 156.231 142.343 11.177 0.029 1.268 H17 SBJ 58 SBJ H18 H18 H 0 1 N N N 150.880 157.238 141.114 9.627 1.728 0.342 H18 SBJ 59 SBJ H19 H19 H 0 1 N N N 150.434 158.848 141.773 9.517 0.802 -1.174 H19 SBJ 60 SBJ H20 H20 H 0 1 N N N 148.765 159.142 140.274 8.601 -1.135 0.075 H20 SBJ 61 SBJ H21 H21 H 0 1 N N N 148.229 157.431 140.379 8.711 -0.208 1.591 H21 SBJ 62 SBJ H22 H22 H 0 1 N N N 149.640 156.731 138.709 7.160 1.491 0.666 H22 SBJ 63 SBJ H23 H23 H 0 1 N N N 150.832 158.039 139.015 7.051 0.565 -0.850 H23 SBJ 64 SBJ H24 H24 H 0 1 N N N 148.896 159.567 138.064 6.135 -1.372 0.399 H24 SBJ 65 SBJ H25 H25 H 0 1 N N N 148.355 158.025 137.318 6.245 -0.445 1.915 H25 SBJ 66 SBJ H26 H26 H 0 1 N N N 150.283 157.855 135.983 4.694 1.254 0.989 H26 SBJ 67 SBJ H27 H27 H 0 1 N N N 151.186 159.055 136.969 4.584 0.328 -0.527 H27 SBJ 68 SBJ H28 H28 H 0 1 N N N 150.207 160.855 135.945 3.669 -1.609 0.722 H28 SBJ 69 SBJ H29 H29 H 0 1 N N N 148.704 159.956 135.544 3.779 -0.683 2.238 H29 SBJ 70 SBJ H30 H30 H 0 1 N N N 150.914 158.840 134.054 2.228 1.017 1.312 H30 SBJ 71 SBJ H31 H31 H 0 1 N N N 150.892 160.624 133.847 2.118 0.091 -0.204 H31 SBJ 72 SBJ H32 H32 H 0 1 N N N 149.496 158.926 132.276 1.203 -1.846 1.046 H32 SBJ 73 SBJ H33 H33 H 0 1 N N N 148.966 160.604 132.637 1.312 -0.919 2.562 H33 SBJ 74 SBJ H34 H34 H 0 1 N N N 147.360 159.821 134.269 -0.238 0.780 1.636 H34 SBJ 75 SBJ H35 H35 H 0 1 N N N 147.991 158.142 134.163 -0.348 -0.146 0.120 H35 SBJ 76 SBJ H36 H36 H 0 1 N N N 145.596 156.505 133.097 -3.133 -2.074 3.147 H36 SBJ 77 SBJ H37 H37 H 0 1 N N N 144.230 156.146 131.248 -3.125 -3.170 0.887 H37 SBJ 78 SBJ H38 H38 H 0 1 N N N 144.426 157.900 130.912 -4.678 -3.346 1.738 H38 SBJ 79 SBJ H39 H39 H 0 1 N N N 142.033 160.513 132.056 -3.415 -2.870 -2.254 H39 SBJ 80 SBJ H40 H40 H 0 1 N N N 139.302 157.829 128.966 -6.122 -2.733 -3.895 H40 SBJ 81 SBJ H41 H41 H 0 1 N N N 140.775 158.835 128.755 -7.580 -2.923 -2.893 H41 SBJ 82 SBJ H42 H42 H 0 1 N N N 139.470 160.410 130.534 -8.057 -1.355 -4.712 H42 SBJ 83 SBJ H43 H43 H 0 1 N N N 138.040 159.595 129.813 -8.031 -0.467 -3.170 H43 SBJ 84 SBJ H44 H44 H 0 1 N N N 138.565 161.624 128.715 -5.753 -0.652 -5.031 H44 SBJ 85 SBJ H45 H45 H 0 1 N N N 140.070 161.109 128.347 -6.758 0.663 -4.870 H45 SBJ 86 SBJ H47 H47 H 0 1 N N N 144.477 157.775 135.074 -5.482 -1.392 3.236 H47 SBJ 87 SBJ H48 H48 H 0 1 N N N 143.095 158.104 133.975 -4.451 0.054 3.359 H48 SBJ 88 SBJ H49 H49 H 0 1 N N N 145.016 156.238 136.517 -6.550 1.833 0.019 H49 SBJ 89 SBJ H50 H50 H 0 1 N N N 143.775 157.401 137.096 -7.581 0.387 -0.104 H50 SBJ 90 SBJ H51 H51 H 0 1 N N N 143.130 156.060 138.858 -9.107 1.330 1.608 H51 SBJ 91 SBJ H52 H52 H 0 1 N N N 143.562 154.538 138.007 -8.076 2.776 1.731 H52 SBJ 92 SBJ H53 H53 H 0 1 N N N 145.929 154.894 138.453 -8.479 3.266 -0.666 H53 SBJ 93 SBJ H54 H54 H 0 1 N N N 145.598 156.519 139.143 -9.510 1.821 -0.789 H54 SBJ 94 SBJ H55 H55 H 0 1 N N N 144.560 155.615 141.073 -11.036 2.763 0.923 H55 SBJ 95 SBJ H56 H56 H 0 1 N N N 144.369 153.996 140.318 -10.005 4.209 1.046 H56 SBJ 96 SBJ H57 H57 H 0 1 N N N 146.758 153.582 140.464 -10.408 4.699 -1.352 H57 SBJ 97 SBJ H58 H58 H 0 1 N N N 147.058 155.260 141.032 -11.439 3.253 -1.474 H58 SBJ 98 SBJ H59 H59 H 0 1 N N N 146.144 154.850 143.146 -12.965 4.196 0.238 H59 SBJ 99 SBJ H60 H60 H 0 1 N N N 145.192 153.438 142.574 -11.934 5.642 0.360 H60 SBJ 100 SBJ H61 H61 H 0 1 N N N 147.069 152.733 144.011 -13.367 4.686 -2.159 H61 SBJ 101 SBJ H62 H62 H 0 1 N N N 147.277 152.131 142.331 -13.869 6.053 -1.135 H62 SBJ 102 SBJ H63 H63 H 0 1 N N N 148.229 153.543 142.903 -12.336 6.132 -2.037 H63 SBJ 103 # # 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 SBJ N6 C5 SING N N 1 SBJ C4 C5 SING N N 2 SBJ C4 O4P SING N N 3 SBJ O2P P DOUB N N 4 SBJ O4P P SING N N 5 SBJ P O3P SING N N 6 SBJ P O1P SING N N 7 SBJ O31 C31 DOUB N N 8 SBJ C1 O3P SING N N 9 SBJ C1 C2 SING N N 10 SBJ C31 O2 SING N N 11 SBJ C31 C32 SING N N 12 SBJ O2 C2 SING N N 13 SBJ C2 C3 SING N N 14 SBJ C33 C32 SING N N 15 SBJ C33 C34 SING N N 16 SBJ C34 C35 SING N N 17 SBJ C3 O3 SING N N 18 SBJ O3 C11 SING N N 19 SBJ C35 C36 SING N N 20 SBJ C11 O11 DOUB N N 21 SBJ C11 C12 SING N N 22 SBJ C36 C37 SING N N 23 SBJ C12 C13 SING N N 24 SBJ C37 C38 SING N N 25 SBJ C13 C14 SING N N 26 SBJ C38 C39 SING N N 27 SBJ C14 C15 SING N N 28 SBJ C39 C40 SING N N 29 SBJ C15 C16 SING N N 30 SBJ C16 C17 SING N N 31 SBJ C40 C41 SING N N 32 SBJ C17 C18 SING N N 33 SBJ C41 C42 SING N N 34 SBJ C42 C43 SING N N 35 SBJ C43 C44 SING N N 36 SBJ C44 C45 SING N N 37 SBJ C45 C46 SING N N 38 SBJ C46 C47 SING N N 39 SBJ C47 C48 SING N N 40 SBJ C48 H1 SING N N 41 SBJ C48 H2 SING N N 42 SBJ C48 H3 SING N N 43 SBJ C47 H4 SING N N 44 SBJ C47 H5 SING N N 45 SBJ C46 H6 SING N N 46 SBJ C46 H7 SING N N 47 SBJ C45 H8 SING N N 48 SBJ C45 H9 SING N N 49 SBJ C44 H10 SING N N 50 SBJ C44 H11 SING N N 51 SBJ C43 H12 SING N N 52 SBJ C43 H13 SING N N 53 SBJ C42 H14 SING N N 54 SBJ C42 H15 SING N N 55 SBJ C41 H16 SING N N 56 SBJ C41 H17 SING N N 57 SBJ C40 H18 SING N N 58 SBJ C40 H19 SING N N 59 SBJ C39 H20 SING N N 60 SBJ C39 H21 SING N N 61 SBJ C38 H22 SING N N 62 SBJ C38 H23 SING N N 63 SBJ C37 H24 SING N N 64 SBJ C37 H25 SING N N 65 SBJ C36 H26 SING N N 66 SBJ C36 H27 SING N N 67 SBJ C35 H28 SING N N 68 SBJ C35 H29 SING N N 69 SBJ C34 H30 SING N N 70 SBJ C34 H31 SING N N 71 SBJ C33 H32 SING N N 72 SBJ C33 H33 SING N N 73 SBJ C32 H34 SING N N 74 SBJ C32 H35 SING N N 75 SBJ C2 H36 SING N N 76 SBJ C1 H37 SING N N 77 SBJ C1 H38 SING N N 78 SBJ O1P H39 SING N N 79 SBJ C4 H40 SING N N 80 SBJ C4 H41 SING N N 81 SBJ C5 H42 SING N N 82 SBJ C5 H43 SING N N 83 SBJ N6 H44 SING N N 84 SBJ N6 H45 SING N N 85 SBJ C3 H47 SING N N 86 SBJ C3 H48 SING N N 87 SBJ C12 H49 SING N N 88 SBJ C12 H50 SING N N 89 SBJ C13 H51 SING N N 90 SBJ C13 H52 SING N N 91 SBJ C14 H53 SING N N 92 SBJ C14 H54 SING N N 93 SBJ C15 H55 SING N N 94 SBJ C15 H56 SING N N 95 SBJ C16 H57 SING N N 96 SBJ C16 H58 SING N N 97 SBJ C17 H59 SING N N 98 SBJ C17 H60 SING N N 99 SBJ C18 H61 SING N N 100 SBJ C18 H62 SING N N 101 SBJ C18 H63 SING N N 102 # # 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 SBJ InChI InChI 1.03 "InChI=1S/C31H62NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-31(34)40-29(28-39-41(35,36)38-26-25-32)27-37-30(33)23-21-19-8-6-4-2/h29H,3-28,32H2,1-2H3,(H,35,36)/t29-/m0/s1" SBJ InChIKey InChI 1.03 UXEZQBUDEBPDGU-LJAQVGFWSA-N SBJ SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)CO[P](O)(=O)OCCN" SBJ SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCC)CO[P](O)(=O)OCCN" SBJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COP(=O)(O)OCCN" SBJ SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCCN" # _pdbx_chem_comp_identifier.comp_id SBJ _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~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-octanoyloxy-propan-2-yl] octadecanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SBJ "Create component" 2020-03-06 RCSB SBJ "Initial release" 2020-03-18 RCSB ##