data_9SW # _chem_comp.id 9SW _chem_comp.name "methoxy-[(3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]pentadecyl]phosphinic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H41 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-09 _chem_comp.pdbx_modified_date 2018-01-19 _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 420.520 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9SW _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 5OCJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 9SW C10 C1 C 0 1 N N N -7.048 -22.126 -33.050 -1.094 -0.562 -0.474 C10 9SW 1 9SW C13 C2 C 0 1 N N N -4.732 -20.380 -32.716 -1.353 2.277 0.493 C13 9SW 2 9SW C15 C3 C 0 1 N N N -5.338 -21.768 -38.900 -8.707 -1.614 1.130 C15 9SW 3 9SW C20 C4 C 0 1 N N N -8.618 -24.358 -31.086 2.668 -0.098 0.205 C20 9SW 4 9SW C21 C5 C 0 1 N N N -7.527 -23.841 -30.121 3.897 -0.792 -0.386 C21 9SW 5 9SW C22 C6 C 0 1 N N N -6.325 -24.779 -29.959 5.163 -0.213 0.249 C22 9SW 6 9SW C24 C7 C 0 1 N N N -4.455 -25.485 -28.389 7.659 -0.328 0.293 C24 9SW 7 9SW C26 C8 C 0 1 N N N -2.528 -26.322 -27.056 10.154 -0.443 0.336 C26 9SW 8 9SW C28 C9 C 0 1 N N N -0.950 -27.340 -25.425 12.650 -0.558 0.380 C28 9SW 9 9SW C03 C10 C 0 1 N N N -7.740 -21.724 -36.523 -4.776 -0.294 0.605 C03 9SW 10 9SW C08 C11 C 0 1 N N R -6.651 -21.241 -34.233 -2.325 0.011 0.231 C08 9SW 11 9SW C09 C12 C 0 1 N N R -5.163 -20.613 -34.158 -2.477 1.490 -0.130 C09 9SW 12 9SW C11 C13 C 0 1 N N N -6.837 -22.019 -35.535 -3.572 -0.754 -0.218 C11 9SW 13 9SW C12 C14 C 0 1 N N N -4.094 -21.446 -34.863 -2.432 1.649 -1.628 C12 9SW 14 9SW C14 C15 C 0 1 N N N -3.382 -20.906 -36.078 -3.713 1.700 -2.419 C14 9SW 15 9SW C16 C16 C 0 1 N N N -3.523 -18.665 -31.677 -0.157 3.140 2.365 C16 9SW 16 9SW C18 C17 C 0 1 N N N -8.266 -23.056 -33.305 0.173 0.016 0.161 C18 9SW 17 9SW C19 C18 C 0 1 N N N -9.163 -23.313 -32.075 1.402 -0.677 -0.430 C19 9SW 18 9SW C23 C19 C 0 1 N N N -5.285 -24.325 -28.930 6.393 -0.906 -0.342 C23 9SW 19 9SW C25 C20 C 0 1 N N N -3.260 -25.100 -27.531 8.888 -1.021 -0.299 C25 9SW 20 9SW C27 C21 C 0 1 N N N -1.314 -26.080 -26.194 11.384 -1.136 -0.255 C27 9SW 21 9SW O02 O1 O 0 1 N N N -4.676 -19.047 -32.412 -1.186 2.269 1.825 O02 9SW 22 9SW O04 O2 O 0 1 N N N -3.776 -22.550 -34.452 -1.368 1.735 -2.194 O04 9SW 23 9SW O05 O3 O 0 1 N N N -6.238 -22.744 -38.455 -7.458 -0.920 1.141 O05 9SW 24 9SW O06 O4 O 0 1 N N N -4.445 -21.257 -31.938 -0.602 2.915 -0.207 O06 9SW 25 9SW O07 O5 O 0 1 N N N -8.044 -21.206 -39.207 -5.894 -2.746 0.373 O07 9SW 26 9SW O17 O6 O 0 1 N N N -8.693 -23.463 -38.369 -6.636 -1.059 -1.352 O17 9SW 27 9SW P01 P1 P 0 1 N N N -7.729 -22.348 -38.200 -6.226 -1.316 0.184 P01 9SW 28 9SW H1 H1 H 0 1 N N N -6.185 -22.757 -32.791 -1.088 -1.647 -0.371 H1 9SW 29 9SW H2 H2 H 0 1 N N N -7.291 -21.471 -32.200 -1.124 -0.297 -1.531 H2 9SW 30 9SW H3 H3 H 0 1 N N N -4.342 -22.217 -39.026 -9.152 -1.545 0.137 H3 9SW 31 9SW H4 H4 H 0 1 N N N -5.682 -21.364 -39.863 -8.543 -2.661 1.383 H4 9SW 32 9SW H5 H5 H 0 1 N N N -5.283 -20.956 -38.160 -9.379 -1.165 1.861 H5 9SW 33 9SW H6 H6 H 0 1 N N N -9.460 -24.727 -30.482 2.642 -0.262 1.282 H6 9SW 34 9SW H7 H7 H 0 1 N N N -8.192 -25.189 -31.668 2.721 0.971 0.001 H7 9SW 35 9SW H8 H8 H 0 1 N N N -7.161 -22.876 -30.502 3.845 -1.861 -0.182 H8 9SW 36 9SW H9 H9 H 0 1 N N N -7.985 -23.695 -29.131 3.924 -0.628 -1.464 H9 9SW 37 9SW H10 H10 H 0 1 N N N -6.701 -25.766 -29.652 5.216 0.856 0.045 H10 9SW 38 9SW H11 H11 H 0 1 N N N -5.825 -24.865 -30.935 5.137 -0.377 1.326 H11 9SW 39 9SW H12 H12 H 0 1 N N N -5.117 -26.119 -27.781 7.712 0.741 0.089 H12 9SW 40 9SW H13 H13 H 0 1 N N N -4.082 -26.062 -29.248 7.633 -0.492 1.370 H13 9SW 41 9SW H14 H14 H 0 1 N N N -3.235 -26.932 -26.475 10.207 0.627 0.133 H14 9SW 42 9SW H15 H15 H 0 1 N N N -2.202 -26.884 -27.944 10.128 -0.607 1.414 H15 9SW 43 9SW H16 H16 H 0 1 N N N -0.064 -27.147 -24.802 12.703 0.512 0.176 H16 9SW 44 9SW H17 H17 H 0 1 N N N -1.793 -27.634 -24.782 12.623 -0.721 1.458 H17 9SW 45 9SW H18 H18 H 0 1 N N N -0.730 -28.151 -26.134 13.526 -1.052 -0.041 H18 9SW 46 9SW H19 H19 H 0 1 N N N -7.703 -20.629 -36.626 -4.553 -0.400 1.666 H19 9SW 47 9SW H20 H20 H 0 1 N N N -7.347 -20.390 -34.255 -2.206 -0.090 1.309 H20 9SW 48 9SW H21 H21 H 0 1 N N N -5.208 -19.634 -34.657 -3.431 1.859 0.246 H21 9SW 49 9SW H22 H22 H 0 1 N N N -7.072 -23.048 -35.226 -3.416 -1.823 -0.068 H22 9SW 50 9SW H23 H23 H 0 1 N N N -2.640 -21.640 -36.425 -3.482 1.728 -3.484 H23 9SW 51 9SW H24 H24 H 0 1 N N N -4.113 -20.718 -36.878 -4.311 0.816 -2.200 H24 9SW 52 9SW H25 H25 H 0 1 N N N -2.874 -19.966 -35.817 -4.273 2.595 -2.146 H25 9SW 53 9SW H26 H26 H 0 1 N N N -3.557 -17.584 -31.476 -0.127 3.037 3.450 H26 9SW 54 9SW H27 H27 H 0 1 N N N -3.497 -19.214 -30.724 0.811 2.862 1.947 H27 9SW 55 9SW H28 H28 H 0 1 N N N -2.621 -18.901 -32.261 -0.382 4.174 2.104 H28 9SW 56 9SW H29 H29 H 0 1 N N N -8.886 -22.598 -34.089 0.225 1.086 -0.043 H29 9SW 57 9SW H30 H30 H 0 1 N N N -7.886 -24.026 -33.658 0.146 -0.147 1.238 H30 9SW 58 9SW H31 H31 H 0 1 N N N -9.285 -22.362 -31.536 1.428 -0.513 -1.507 H31 9SW 59 9SW H32 H32 H 0 1 N N N -10.144 -23.660 -32.433 1.349 -1.746 -0.226 H32 9SW 60 9SW H33 H33 H 0 1 N N N -4.609 -23.600 -29.407 6.340 -1.976 -0.139 H33 9SW 61 9SW H34 H34 H 0 1 N N N -5.807 -23.842 -28.090 6.419 -0.743 -1.420 H34 9SW 62 9SW H35 H35 H 0 1 N N N -2.575 -24.478 -28.125 8.835 -2.091 -0.095 H35 9SW 63 9SW H36 H36 H 0 1 N N N -3.611 -24.529 -26.659 8.915 -0.858 -1.376 H36 9SW 64 9SW H37 H37 H 0 1 N N N -0.468 -25.789 -26.833 11.331 -2.206 -0.051 H37 9SW 65 9SW H38 H38 H 0 1 N N N -1.531 -25.271 -25.481 11.410 -0.972 -1.332 H38 9SW 66 9SW H39 H39 H 0 1 N N N -9.307 -23.249 -39.061 -6.867 -0.141 -1.549 H39 9SW 67 9SW H40 H40 H 0 1 N N N -8.717 -22.021 -36.114 -4.991 0.751 0.381 H40 9SW 68 9SW H41 H41 H 0 1 N N N -5.853 -21.999 -36.027 -3.757 -0.559 -1.274 H41 9SW 69 # 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 9SW O07 P01 DOUB N N 1 9SW C15 O05 SING N N 2 9SW O05 P01 SING N N 3 9SW O17 P01 SING N N 4 9SW P01 C03 SING N N 5 9SW C03 C11 SING N N 6 9SW C14 C12 SING N N 7 9SW C11 C08 SING N N 8 9SW C12 O04 DOUB N N 9 9SW C12 C09 SING N N 10 9SW C08 C09 SING N N 11 9SW C08 C10 SING N N 12 9SW C09 C13 SING N N 13 9SW C18 C10 SING N N 14 9SW C18 C19 SING N N 15 9SW C13 O02 SING N N 16 9SW C13 O06 DOUB N N 17 9SW O02 C16 SING N N 18 9SW C19 C20 SING N N 19 9SW C20 C21 SING N N 20 9SW C21 C22 SING N N 21 9SW C22 C23 SING N N 22 9SW C23 C24 SING N N 23 9SW C24 C25 SING N N 24 9SW C25 C26 SING N N 25 9SW C26 C27 SING N N 26 9SW C27 C28 SING N N 27 9SW C10 H1 SING N N 28 9SW C10 H2 SING N N 29 9SW C15 H3 SING N N 30 9SW C15 H4 SING N N 31 9SW C15 H5 SING N N 32 9SW C20 H6 SING N N 33 9SW C20 H7 SING N N 34 9SW C21 H8 SING N N 35 9SW C21 H9 SING N N 36 9SW C22 H10 SING N N 37 9SW C22 H11 SING N N 38 9SW C24 H12 SING N N 39 9SW C24 H13 SING N N 40 9SW C26 H14 SING N N 41 9SW C26 H15 SING N N 42 9SW C28 H16 SING N N 43 9SW C28 H17 SING N N 44 9SW C28 H18 SING N N 45 9SW C03 H19 SING N N 46 9SW C08 H20 SING N N 47 9SW C09 H21 SING N N 48 9SW C11 H22 SING N N 49 9SW C14 H23 SING N N 50 9SW C14 H24 SING N N 51 9SW C14 H25 SING N N 52 9SW C16 H26 SING N N 53 9SW C16 H27 SING N N 54 9SW C16 H28 SING N N 55 9SW C18 H29 SING N N 56 9SW C18 H30 SING N N 57 9SW C19 H31 SING N N 58 9SW C19 H32 SING N N 59 9SW C23 H33 SING N N 60 9SW C23 H34 SING N N 61 9SW C25 H35 SING N N 62 9SW C25 H36 SING N N 63 9SW C27 H37 SING N N 64 9SW C27 H38 SING N N 65 9SW O17 H39 SING N N 66 9SW C03 H40 SING N N 67 9SW C11 H41 SING N N 68 # 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 9SW InChI InChI 1.03 "InChI=1S/C21H41O6P/c1-5-6-7-8-9-10-11-12-13-14-15-19(16-17-28(24,25)27-4)20(18(2)22)21(23)26-3/h19-20H,5-17H2,1-4H3,(H,24,25)/t19-,20+/m1/s1" 9SW InChIKey InChI 1.03 VBHWHUMRWJDMHN-UXHICEINSA-N 9SW SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCC[C@H](CC[P](O)(=O)OC)[C@H](C(C)=O)C(=O)OC" 9SW SMILES CACTVS 3.385 "CCCCCCCCCCCC[CH](CC[P](O)(=O)OC)[CH](C(C)=O)C(=O)OC" 9SW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCC[C@H](CCP(=O)(O)OC)[C@H](C(=O)C)C(=O)OC" 9SW SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCC(CCP(=O)(O)OC)C(C(=O)C)C(=O)OC" # 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 9SW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methoxy-[(3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]pentadecyl]phosphinic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9SW "Create component" 2017-07-09 EBI 9SW "Initial release" 2018-01-24 RCSB #