data_QNP # _chem_comp.id QNP _chem_comp.name "(2S)-1-(nonanoyloxy)-3-(phosphonooxy)propan-2-yl tetradecanoate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H51 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-25 _chem_comp.pdbx_modified_date 2020-05-29 _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 522.652 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QNP _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 6V1X _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 QNP C6 C1 C 0 1 N N N 196.821 186.093 252.374 12.995 5.080 0.757 C6 QNP 1 QNP C7 C2 C 0 1 N N N 195.856 184.995 251.937 11.736 4.436 1.341 C7 QNP 2 QNP C8 C3 C 0 1 N N N 196.617 183.769 251.459 10.935 3.772 0.218 C8 QNP 3 QNP C10 C4 C 0 1 N N N 195.499 181.728 250.461 8.875 2.464 -0.320 C10 QNP 4 QNP C13 C5 C 0 1 N N N 197.061 178.811 248.554 5.557 0.512 -0.274 C13 QNP 5 QNP C15 C6 C 0 1 N N N 197.817 176.690 246.062 2.911 -1.381 -2.213 C15 QNP 6 QNP C17 C7 C 0 1 N N N 198.051 175.444 244.040 1.984 -3.040 -0.591 C17 QNP 7 QNP C24 C8 C 0 1 N N N 199.788 172.492 246.430 -1.579 -0.283 -0.750 C24 QNP 8 QNP C26 C9 C 0 1 N N N 201.240 171.510 248.159 -4.010 0.210 -0.443 C26 QNP 9 QNP C28 C10 C 0 1 N N N 201.386 169.775 249.908 -6.439 0.702 -0.136 C28 QNP 10 QNP C11 C11 C 0 1 N N N 196.538 180.747 249.949 7.617 1.820 0.264 C11 QNP 11 QNP C12 C12 C 0 1 N N N 195.998 179.877 248.825 6.816 1.156 -0.858 C12 QNP 12 QNP C14 C13 C 0 1 N N N 196.516 177.637 247.768 4.768 -0.142 -1.379 C14 QNP 13 QNP C16 C14 C 0 1 N N S 197.990 175.273 245.543 1.633 -2.049 -1.703 C16 QNP 14 QNP C23 C15 C 0 1 N N N 199.907 173.766 245.622 -0.584 -1.288 -1.270 C23 QNP 15 QNP C25 C16 C 0 1 N N N 201.108 171.789 246.677 -2.999 -0.811 -0.971 C25 QNP 16 QNP C27 C17 C 0 1 N N N 200.972 170.050 248.472 -5.429 -0.318 -0.663 C27 QNP 17 QNP C29 C18 C 0 1 N N N 201.045 168.337 250.267 -7.859 0.175 -0.356 C29 QNP 18 QNP C30 C19 C 0 1 N N N 201.539 167.936 251.651 -8.870 1.195 0.171 C30 QNP 19 QNP C31 C20 C 0 1 N N N 200.437 167.163 252.365 -10.289 0.668 -0.049 C31 QNP 20 QNP C32 C21 C 0 1 N N N 200.902 165.911 253.099 -11.300 1.688 0.479 C32 QNP 21 QNP C33 C22 C 0 1 N N N 201.117 166.183 254.577 -12.719 1.161 0.258 C33 QNP 22 QNP C34 C23 C 0 1 N N N 199.905 165.725 255.371 -13.730 2.181 0.786 C34 QNP 23 QNP C35 C24 C 0 1 N N N 200.225 165.750 256.847 -15.149 1.654 0.565 C35 QNP 24 QNP C36 C25 C 0 1 N N N 199.035 165.327 257.705 -16.160 2.674 1.093 C36 QNP 25 QNP C9 C26 C 0 1 N N N 195.937 183.169 250.237 9.676 3.128 0.803 C9 QNP 26 QNP O1 O1 O 0 1 N N N 195.380 177.666 247.538 5.172 -0.097 -2.517 O1 QNP 27 QNP O2 O2 O 0 1 N N N 197.327 176.571 247.364 3.618 -0.774 -1.099 O2 QNP 28 QNP O3 O3 O 0 1 N N N 196.789 175.333 243.507 2.722 -2.367 0.431 O3 QNP 29 QNP O4 O4 O 0 1 N N N 195.964 174.376 241.418 3.927 -2.023 2.742 O4 QNP 30 QNP O5 O5 O 0 1 N N N 198.051 175.553 241.211 2.125 -3.765 2.446 O5 QNP 31 QNP O6 O6 O 0 1 N N N 195.978 176.795 241.555 4.354 -4.212 1.350 O6 QNP 32 QNP O7 O7 O 0 1 N N N 199.234 174.912 246.057 0.732 -1.037 -1.182 O7 QNP 33 QNP O8 O8 O 0 1 N N N 200.618 173.748 244.676 -0.970 -2.320 -1.765 O8 QNP 34 QNP P1 P1 P 0 1 N N N 196.718 175.545 241.894 3.257 -3.106 1.758 P1 QNP 35 QNP H1 H1 H 0 1 N N N 196.250 186.969 252.715 13.606 4.315 0.278 H1 QNP 36 QNP H2 H2 H 0 1 N N N 197.450 185.722 253.197 12.710 5.832 0.020 H2 QNP 37 QNP H3 H3 H 0 1 N N N 197.459 186.379 251.525 13.565 5.553 1.556 H3 QNP 38 QNP H4 H4 H 0 1 N N N 195.227 185.372 251.117 12.021 3.684 2.077 H4 QNP 39 QNP H5 H5 H 0 1 N N N 195.218 184.715 252.788 11.125 5.201 1.820 H5 QNP 40 QNP H6 H6 H 0 1 N N N 196.642 183.020 252.265 10.650 4.523 -0.518 H6 QNP 41 QNP H7 H7 H 0 1 N N N 197.645 184.059 251.196 11.546 3.007 -0.261 H7 QNP 42 QNP H8 H8 H 0 1 N N N 194.551 181.555 249.930 9.486 1.699 -0.799 H8 QNP 43 QNP H9 H9 H 0 1 N N N 195.351 181.562 251.538 8.591 3.216 -1.056 H9 QNP 44 QNP H10 H10 H 0 1 N N N 197.446 178.443 249.517 5.842 -0.240 0.463 H10 QNP 45 QNP H11 H11 H 0 1 N N N 197.882 179.268 247.982 4.946 1.277 0.205 H11 QNP 46 QNP H12 H12 H 0 1 N N N 198.783 177.216 246.065 3.549 -2.129 -2.684 H12 QNP 47 QNP H13 H13 H 0 1 N N N 197.101 177.241 245.434 2.653 -0.612 -2.941 H13 QNP 48 QNP H14 H14 H 0 1 N N N 198.699 174.666 243.610 1.068 -3.450 -0.167 H14 QNP 49 QNP H15 H15 H 0 1 N N N 198.462 176.436 243.802 2.588 -3.849 -1.002 H15 QNP 50 QNP H16 H16 H 0 1 N N N 199.342 172.741 247.404 -1.412 -0.124 0.315 H16 QNP 51 QNP H17 H17 H 0 1 N N N 199.125 171.801 245.889 -1.456 0.660 -1.283 H17 QNP 52 QNP H18 H18 H 0 1 N N N 202.260 171.764 248.482 -3.842 0.369 0.622 H18 QNP 53 QNP H19 H19 H 0 1 N N N 200.517 172.132 248.706 -3.885 1.153 -0.975 H19 QNP 54 QNP H20 H20 H 0 1 N N N 202.470 169.932 250.014 -6.273 0.862 0.929 H20 QNP 55 QNP H21 H21 H 0 1 N N N 200.849 170.459 250.582 -6.316 1.645 -0.668 H21 QNP 56 QNP H22 H22 H 0 1 N N N 196.853 180.098 250.780 7.901 1.068 1.001 H22 QNP 57 QNP H23 H23 H 0 1 N N N 197.405 181.311 249.575 7.006 2.585 0.743 H23 QNP 58 QNP H24 H24 H 0 1 N N N 195.829 180.483 247.923 7.427 0.391 -1.337 H24 QNP 59 QNP H25 H25 H 0 1 N N N 195.054 179.403 249.131 6.531 1.907 -1.594 H25 QNP 60 QNP H26 H26 H 0 1 N N N 197.165 174.615 245.853 1.148 -2.580 -2.522 H26 QNP 61 QNP H27 H27 H 0 1 N N N 201.133 170.842 246.118 -3.166 -0.970 -2.036 H27 QNP 62 QNP H28 H28 H 0 1 N N N 201.937 172.432 246.346 -3.123 -1.754 -0.438 H28 QNP 63 QNP H29 H29 H 0 1 N N N 199.900 169.836 248.348 -5.596 -0.477 -1.729 H29 QNP 64 QNP H30 H30 H 0 1 N N N 201.554 169.413 247.790 -5.553 -1.261 -0.131 H30 QNP 65 QNP H31 H31 H 0 1 N N N 199.952 168.218 250.237 -8.026 0.016 -1.421 H31 QNP 66 QNP H32 H32 H 0 1 N N N 201.507 167.671 249.523 -7.983 -0.768 0.176 H32 QNP 67 QNP H33 H33 H 0 1 N N N 202.432 167.301 251.554 -8.703 1.355 1.237 H33 QNP 68 QNP H34 H34 H 0 1 N N N 201.791 168.838 252.228 -8.746 2.138 -0.361 H34 QNP 69 QNP H35 H35 H 0 1 N N N 199.969 167.835 253.099 -10.456 0.508 -1.114 H35 QNP 70 QNP H36 H36 H 0 1 N N N 199.690 166.862 251.615 -10.413 -0.275 0.483 H36 QNP 71 QNP H37 H37 H 0 1 N N N 200.139 165.126 252.987 -11.133 1.848 1.544 H37 QNP 72 QNP H38 H38 H 0 1 N N N 201.849 165.568 252.657 -11.176 2.631 -0.054 H38 QNP 73 QNP H39 H39 H 0 1 N N N 202.007 165.636 254.922 -12.886 1.001 -0.807 H39 QNP 74 QNP H40 H40 H 0 1 N N N 201.267 167.262 254.731 -12.843 0.218 0.790 H40 QNP 75 QNP H41 H41 H 0 1 N N N 199.059 166.399 255.169 -13.563 2.341 1.851 H41 QNP 76 QNP H42 H42 H 0 1 N N N 199.638 164.701 255.072 -13.606 3.124 0.253 H42 QNP 77 QNP H43 H43 H 0 1 N N N 201.062 165.062 257.039 -15.316 1.494 -0.500 H43 QNP 78 QNP H44 H44 H 0 1 N N N 200.518 166.772 257.128 -15.273 0.711 1.098 H44 QNP 79 QNP H45 H45 H 0 1 N N N 199.318 165.362 258.767 -17.171 2.298 0.936 H45 QNP 80 QNP H46 H46 H 0 1 N N N 198.193 166.012 257.527 -15.993 2.833 2.158 H46 QNP 81 QNP H47 H47 H 0 1 N N N 198.737 164.302 257.438 -16.036 3.617 0.560 H47 QNP 82 QNP H48 H48 H 0 1 N N N 196.641 183.196 249.393 9.961 2.376 1.539 H48 QNP 83 QNP H49 H49 H 0 1 N N N 195.050 183.773 249.995 9.065 3.893 1.281 H49 QNP 84 QNP H50 H50 H 0 1 N N N 196.489 173.894 240.790 4.273 -2.398 3.564 H50 QNP 85 QNP H51 H51 H 0 1 N N N 196.509 177.331 240.978 5.126 -3.850 0.894 H51 QNP 86 # # 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 QNP O5 P1 DOUB N N 1 QNP O4 P1 SING N N 2 QNP O6 P1 SING N N 3 QNP P1 O3 SING N N 4 QNP O3 C17 SING N N 5 QNP C17 C16 SING N N 6 QNP O8 C23 DOUB N N 7 QNP C16 O7 SING N N 8 QNP C16 C15 SING N N 9 QNP C23 O7 SING N N 10 QNP C23 C24 SING N N 11 QNP C15 O2 SING N N 12 QNP C24 C25 SING N N 13 QNP C25 C26 SING N N 14 QNP O2 C14 SING N N 15 QNP O1 C14 DOUB N N 16 QNP C14 C13 SING N N 17 QNP C26 C27 SING N N 18 QNP C27 C28 SING N N 19 QNP C13 C12 SING N N 20 QNP C12 C11 SING N N 21 QNP C28 C29 SING N N 22 QNP C11 C10 SING N N 23 QNP C9 C10 SING N N 24 QNP C9 C8 SING N N 25 QNP C29 C30 SING N N 26 QNP C8 C7 SING N N 27 QNP C30 C31 SING N N 28 QNP C7 C6 SING N N 29 QNP C31 C32 SING N N 30 QNP C32 C33 SING N N 31 QNP C33 C34 SING N N 32 QNP C34 C35 SING N N 33 QNP C35 C36 SING N N 34 QNP C6 H1 SING N N 35 QNP C6 H2 SING N N 36 QNP C6 H3 SING N N 37 QNP C7 H4 SING N N 38 QNP C7 H5 SING N N 39 QNP C8 H6 SING N N 40 QNP C8 H7 SING N N 41 QNP C10 H8 SING N N 42 QNP C10 H9 SING N N 43 QNP C13 H10 SING N N 44 QNP C13 H11 SING N N 45 QNP C15 H12 SING N N 46 QNP C15 H13 SING N N 47 QNP C17 H14 SING N N 48 QNP C17 H15 SING N N 49 QNP C24 H16 SING N N 50 QNP C24 H17 SING N N 51 QNP C26 H18 SING N N 52 QNP C26 H19 SING N N 53 QNP C28 H20 SING N N 54 QNP C28 H21 SING N N 55 QNP C11 H22 SING N N 56 QNP C11 H23 SING N N 57 QNP C12 H24 SING N N 58 QNP C12 H25 SING N N 59 QNP C16 H26 SING N N 60 QNP C25 H27 SING N N 61 QNP C25 H28 SING N N 62 QNP C27 H29 SING N N 63 QNP C27 H30 SING N N 64 QNP C29 H31 SING N N 65 QNP C29 H32 SING N N 66 QNP C30 H33 SING N N 67 QNP C30 H34 SING N N 68 QNP C31 H35 SING N N 69 QNP C31 H36 SING N N 70 QNP C32 H37 SING N N 71 QNP C32 H38 SING N N 72 QNP C33 H39 SING N N 73 QNP C33 H40 SING N N 74 QNP C34 H41 SING N N 75 QNP C34 H42 SING N N 76 QNP C35 H43 SING N N 77 QNP C35 H44 SING N N 78 QNP C36 H45 SING N N 79 QNP C36 H46 SING N N 80 QNP C36 H47 SING N N 81 QNP C9 H48 SING N N 82 QNP C9 H49 SING N N 83 QNP O4 H50 SING N N 84 QNP O6 H51 SING N N 85 # # 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 QNP SMILES ACDLabs 12.01 "CCCCCCCCC(=O)OCC(COP(O)(=O)O)OC(CCCCCCCCCCCCC)=O" QNP InChI InChI 1.03 "InChI=1S/C26H51O8P/c1-3-5-7-9-11-12-13-14-15-17-19-21-26(28)34-24(23-33-35(29,30)31)22-32-25(27)20-18-16-10-8-6-4-2/h24H,3-23H2,1-2H3,(H2,29,30,31)/t24-/m0/s1" QNP InChIKey InChI 1.03 GDXQVZUHVZYLSC-DEOSSOPVSA-N QNP SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC)CO[P](O)(O)=O" QNP SMILES CACTVS 3.385 "CCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC)CO[P](O)(O)=O" QNP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC)COP(=O)(O)O" QNP SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)(O)O" # # 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 QNP "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-1-(nonanoyloxy)-3-(phosphonooxy)propan-2-yl tetradecanoate" QNP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{S})-1-nonanoyloxy-3-phosphonooxy-propan-2-yl] tetradecanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QNP "Create component" 2019-11-25 RCSB QNP "Initial release" 2020-06-03 RCSB ##