data_MWG # _chem_comp.id MWG _chem_comp.name "(3R)-8-fluoro-7-(fluoromethyl)-3-methylocta-1,6-dien-3-yl trihydrogen diphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H18 F2 O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-23 _chem_comp.pdbx_modified_date 2019-08-30 _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 350.190 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MWG _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 6ONM _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 MWG C1 C1 C 0 1 N N N -5.538 12.819 -22.774 0.774 -2.865 1.785 C1 MWG 1 MWG C2 C2 C 0 1 N N N -5.941 13.024 -21.522 -0.091 -3.123 0.835 C2 MWG 2 MWG C3 C3 C 0 1 N N R -7.432 12.956 -21.138 -0.593 -2.010 -0.049 C3 MWG 3 MWG C4 C4 C 0 1 N N N -7.774 14.179 -20.248 -2.065 -1.735 0.264 C4 MWG 4 MWG C5 C5 C 0 1 N N N -6.623 14.436 -19.268 -2.609 -0.694 -0.717 C5 MWG 5 MWG C6 C6 C 0 1 N N N -7.094 15.383 -18.124 -4.058 -0.422 -0.409 C6 MWG 6 MWG C7 C7 C 0 1 N N N -7.627 14.874 -16.987 -4.440 0.783 -0.062 C7 MWG 7 MWG C8 C8 C 0 1 N N N -8.101 15.841 -15.828 -5.906 1.092 0.098 C8 MWG 8 MWG C9 C9 C 0 1 N N N -7.778 13.323 -16.800 -3.412 1.859 0.175 C9 MWG 9 MWG O1 O1 O 0 1 N N N -8.231 13.048 -22.291 0.175 -0.829 0.190 O1 MWG 10 MWG C10 C10 C 0 1 N N N -7.652 11.698 -20.301 -0.452 -2.422 -1.516 C10 MWG 11 MWG F8 F1 F 0 1 N N N -8.718 15.128 -14.838 -6.268 0.953 1.442 F8 MWG 12 MWG F9 F2 F 0 1 N N N -8.048 13.063 -15.487 -3.191 2.563 -1.013 F9 MWG 13 MWG O1A O2 O 0 1 N N N -9.420 11.962 -24.324 2.513 -1.761 0.008 O1A MWG 14 MWG O1B O3 O 0 1 N N N -12.150 9.526 -21.842 3.682 2.925 0.646 O1B MWG 15 MWG O2A O4 O 0 1 N N N -7.669 10.635 -23.216 1.605 -0.524 -1.995 O2A MWG 16 MWG O2B O5 O 0 1 N N N -10.399 8.802 -23.411 4.612 0.588 1.411 O2B MWG 17 MWG O3A O6 O 0 1 N N N -9.991 10.942 -22.011 2.281 0.745 0.206 O3A MWG 18 MWG O3B O7 O 0 1 N N N -11.767 10.781 -23.907 4.433 1.196 -1.032 O3B MWG 19 MWG PA P1 P 0 1 N N N -8.814 11.617 -22.975 1.662 -0.617 -0.389 PA MWG 20 MWG PB P2 P 0 1 N N N -11.088 9.993 -22.825 3.767 1.360 0.279 PB MWG 21 MWG H1 H1 H 0 1 N N N -6.262 12.600 -23.545 1.153 -1.862 1.913 H1 MWG 22 MWG H2 H2 H 0 1 N N N -4.487 12.872 -23.019 1.105 -3.655 2.443 H2 MWG 23 MWG H3 H3 H 0 1 N N N -5.208 13.242 -20.760 -0.444 -4.132 0.686 H3 MWG 24 MWG H4 H4 H 0 1 N N N -7.920 15.065 -20.883 -2.636 -2.658 0.167 H4 MWG 25 MWG H5 H5 H 0 1 N N N -8.697 13.976 -19.685 -2.155 -1.356 1.282 H5 MWG 26 MWG H6 H6 H 0 1 N N N -6.293 13.480 -18.836 -2.037 0.230 -0.620 H6 MWG 27 MWG H7 H7 H 0 1 N N N -5.785 14.904 -19.806 -2.518 -1.072 -1.735 H7 MWG 28 MWG H8 H8 H 0 1 N N N -6.995 16.452 -18.238 -4.783 -1.220 -0.473 H8 MWG 29 MWG H9 H9 H 0 1 N N N -7.227 16.362 -15.410 -6.100 2.114 -0.227 H9 MWG 30 MWG H10 H10 H 0 1 N N N -8.806 16.579 -16.237 -6.491 0.401 -0.509 H10 MWG 31 MWG H11 H11 H 0 1 N N N -8.603 12.953 -17.427 -3.775 2.545 0.941 H11 MWG 32 MWG H12 H12 H 0 1 N N N -6.843 12.823 -17.091 -2.479 1.404 0.507 H12 MWG 33 MWG H13 H13 H 0 1 N N N -6.986 11.718 -19.426 -1.037 -3.323 -1.698 H13 MWG 34 MWG H14 H14 H 0 1 N N N -8.698 11.660 -19.964 -0.815 -1.618 -2.156 H14 MWG 35 MWG H15 H15 H 0 1 N N N -7.431 10.809 -20.910 0.597 -2.619 -1.739 H15 MWG 36 MWG H16 H16 H 0 1 N N N -13.003 9.833 -22.127 4.543 3.362 0.707 H16 MWG 37 MWG H17 H17 H 0 1 N N N -7.592 10.460 -24.147 1.063 0.205 -2.328 H17 MWG 38 MWG H18 H18 H 0 1 N N N -10.533 8.789 -24.351 4.232 0.653 2.298 H18 MWG 39 # # 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 MWG O1A PA DOUB N N 1 MWG O3B PB DOUB N N 2 MWG O2B PB SING N N 3 MWG O2A PA SING N N 4 MWG PA O1 SING N N 5 MWG PA O3A SING N N 6 MWG PB O3A SING N N 7 MWG PB O1B SING N N 8 MWG C1 C2 DOUB N N 9 MWG O1 C3 SING N N 10 MWG C2 C3 SING N N 11 MWG C3 C10 SING N N 12 MWG C3 C4 SING N N 13 MWG C4 C5 SING N N 14 MWG C5 C6 SING N N 15 MWG C6 C7 DOUB N N 16 MWG C7 C9 SING N N 17 MWG C7 C8 SING N N 18 MWG C9 F9 SING N N 19 MWG C8 F8 SING N N 20 MWG C1 H1 SING N N 21 MWG C1 H2 SING N N 22 MWG C2 H3 SING N N 23 MWG C4 H4 SING N N 24 MWG C4 H5 SING N N 25 MWG C5 H6 SING N N 26 MWG C5 H7 SING N N 27 MWG C6 H8 SING N N 28 MWG C8 H9 SING N N 29 MWG C8 H10 SING N N 30 MWG C9 H11 SING N N 31 MWG C9 H12 SING N N 32 MWG C10 H13 SING N N 33 MWG C10 H14 SING N N 34 MWG C10 H15 SING N N 35 MWG O1B H16 SING N N 36 MWG O2A H17 SING N N 37 MWG O2B H18 SING N N 38 # # 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 MWG SMILES ACDLabs 12.01 "C=C/C(C)(CC\C=C(/CF)CF)OP(=O)(O)OP(O)(O)=O" MWG InChI InChI 1.03 "InChI=1S/C10H18F2O7P2/c1-3-10(2,6-4-5-9(7-11)8-12)18-21(16,17)19-20(13,14)15/h3,5H,1,4,6-8H2,2H3,(H,16,17)(H2,13,14,15)/t10-/m0/s1" MWG InChIKey InChI 1.03 POYBZGMZDXIMIL-JTQLQIEISA-N MWG SMILES_CANONICAL CACTVS 3.385 "C[C@](CCC=C(CF)CF)(O[P](O)(=O)O[P](O)(O)=O)C=C" MWG SMILES CACTVS 3.385 "C[C](CCC=C(CF)CF)(O[P](O)(=O)O[P](O)(O)=O)C=C" MWG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@](CCC=C(CF)CF)(C=C)OP(=O)(O)OP(=O)(O)O" MWG SMILES "OpenEye OEToolkits" 2.0.7 "CC(CCC=C(CF)CF)(C=C)OP(=O)(O)OP(=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 MWG "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-8-fluoro-7-(fluoromethyl)-3-methylocta-1,6-dien-3-yl trihydrogen diphosphate" MWG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(3~{R})-8-fluoranyl-7-(fluoranylmethyl)-3-methyl-octa-1,6-dien-3-yl] phosphono hydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MWG "Create component" 2019-04-23 RCSB MWG "Initial release" 2019-09-04 RCSB ##