data_LA6 # _chem_comp.id LA6 _chem_comp.name "(2E)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H19 F O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-27 _chem_comp.pdbx_modified_date 2013-07-26 _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 332.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LA6 _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 4LA6 _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 LA6 C1 C1 C 0 1 N N N -27.027 35.200 2.887 0.727 0.934 -0.713 C1 LA6 1 LA6 O1 O1 O 0 1 N N N -28.311 35.170 3.536 -0.542 0.865 -0.060 O1 LA6 2 LA6 C2 C2 C 0 1 N N N -26.979 33.949 2.046 1.525 2.078 -0.141 C2 LA6 3 LA6 F2 F2 F 0 1 N N N -27.344 32.782 2.652 1.092 3.348 -0.298 F2 LA6 4 LA6 C3 C3 C 0 1 N N N -26.646 33.957 0.776 2.640 1.840 0.510 C3 LA6 5 LA6 C4 C4 C 0 1 N N N -26.655 32.645 0.034 3.510 2.986 0.958 C4 LA6 6 LA6 C5 C5 C 0 1 N N N -26.240 35.229 0.074 3.050 0.421 0.809 C5 LA6 7 LA6 C6 C6 C 0 1 N N N -24.697 35.297 0.020 3.962 -0.093 -0.307 C6 LA6 8 LA6 C7 C7 C 0 1 N N N -24.190 34.160 -0.835 4.372 -1.512 -0.008 C7 LA6 9 LA6 C8 C8 C 0 1 N N N -23.073 33.491 -0.630 5.641 -1.836 0.015 C8 LA6 10 LA6 C9 C9 C 0 1 N N N -22.129 33.810 0.508 6.684 -0.827 -0.393 C9 LA6 11 LA6 PA PA P 0 1 N N N -29.074 36.572 3.326 -1.655 -0.241 -0.421 PA LA6 12 LA6 PB PB P 0 1 N N N -28.204 38.292 5.359 -4.524 -0.447 0.294 PB LA6 13 LA6 C10 C10 C 0 1 N N N -22.727 32.378 -1.585 6.058 -3.217 0.451 C10 LA6 14 LA6 O1A O1A O 0 1 N N N -29.285 36.809 1.889 -1.949 -0.190 -1.871 O1A LA6 15 LA6 O1B O1B O 0 1 N N N -29.154 37.653 6.269 -4.656 -1.906 0.962 O1B LA6 16 LA6 O2A O2A O 0 1 N N N -30.510 36.547 4.013 -1.102 -1.704 -0.038 O2A LA6 17 LA6 O2B O2B O 0 1 N N N -26.742 38.190 6.015 -5.493 0.584 1.062 O2B LA6 18 LA6 O3A O3A O 0 1 N N N -28.104 37.752 3.838 -3.000 0.060 0.410 O3A LA6 19 LA6 O3B O3B O 0 1 N N N -28.623 39.836 5.219 -4.912 -0.521 -1.132 O3B LA6 20 LA6 H1 H1 H 0 1 N N N -26.218 35.195 3.632 1.267 0.000 -0.556 H1 LA6 21 LA6 H1A H1A H 0 1 N N N -26.936 36.094 2.253 0.579 1.092 -1.781 H1A LA6 22 LA6 H4 H4 H 0 1 N N N -26.356 32.812 -1.011 3.209 3.302 1.956 H4 LA6 23 LA6 H4A H4A H 0 1 N N N -25.948 31.950 0.511 4.552 2.665 0.977 H4A LA6 24 LA6 H4B H4B H 0 1 N N N -27.667 32.215 0.061 3.399 3.819 0.264 H4B LA6 25 LA6 H5 H5 H 0 1 N N N -26.646 35.233 -0.948 3.585 0.389 1.758 H5 LA6 26 LA6 H5A H5A H 0 1 N N N -26.629 36.097 0.627 2.162 -0.209 0.871 H5A LA6 27 LA6 H6 H6 H 0 1 N N N -24.384 36.257 -0.417 3.428 -0.061 -1.257 H6 LA6 28 LA6 H6A H6A H 0 1 N N N -24.287 35.206 1.037 4.850 0.537 -0.369 H6A LA6 29 LA6 H7 H7 H 0 1 N N N -24.792 33.871 -1.684 3.620 -2.261 0.186 H7 LA6 30 LA6 H9 H9 H 0 1 N N N -21.271 33.123 0.477 6.929 -0.193 0.458 H9 LA6 31 LA6 H9A H9A H 0 1 N N N -21.773 34.846 0.409 7.581 -1.348 -0.729 H9A LA6 32 LA6 H9B H9B H 0 1 N N N -22.657 33.693 1.466 6.296 -0.212 -1.205 H9B LA6 33 LA6 H10 H10 H 0 1 N N N -21.774 31.919 -1.284 5.174 -3.800 0.706 H10 LA6 34 LA6 H10A H10A H 0 0 N N N -23.522 31.618 -1.566 6.595 -3.707 -0.361 H10A LA6 35 LA6 H10B H10B H 0 0 N N N -22.633 32.784 -2.603 6.708 -3.142 1.323 H10B LA6 36 LA6 HO1B HO1B H 0 0 N N N -29.791 38.293 6.563 -4.417 -1.934 1.899 HO1B LA6 37 LA6 HO2A HO2A H 0 0 N N N -31.179 36.689 3.354 -0.888 -1.809 0.899 HO2A LA6 38 LA6 HO2B HO2B H 0 0 N N N -26.412 39.063 6.191 -6.428 0.341 1.033 HO2B LA6 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 LA6 C2 C1 SING N N 1 LA6 C1 O1 SING N N 2 LA6 C1 H1 SING N N 3 LA6 C1 H1A SING N N 4 LA6 PA O1 SING N N 5 LA6 C3 C2 DOUB N E 6 LA6 C2 F2 SING N N 7 LA6 C4 C3 SING N N 8 LA6 C5 C3 SING N N 9 LA6 C4 H4 SING N N 10 LA6 C4 H4A SING N N 11 LA6 C4 H4B SING N N 12 LA6 C6 C5 SING N N 13 LA6 C5 H5 SING N N 14 LA6 C5 H5A SING N N 15 LA6 C7 C6 SING N N 16 LA6 C6 H6 SING N N 17 LA6 C6 H6A SING N N 18 LA6 C7 C8 DOUB N N 19 LA6 C7 H7 SING N N 20 LA6 C10 C8 SING N N 21 LA6 C8 C9 SING N N 22 LA6 C9 H9 SING N N 23 LA6 C9 H9A SING N N 24 LA6 C9 H9B SING N N 25 LA6 O1A PA DOUB N N 26 LA6 PA O3A SING N N 27 LA6 PA O2A SING N N 28 LA6 O3A PB SING N N 29 LA6 O3B PB DOUB N N 30 LA6 PB O2B SING N N 31 LA6 PB O1B SING N N 32 LA6 C10 H10 SING N N 33 LA6 C10 H10A SING N N 34 LA6 C10 H10B SING N N 35 LA6 O1B HO1B SING N N 36 LA6 O2A HO2A SING N N 37 LA6 O2B HO2B 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 LA6 SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(OCC(/F)=C(/C)CC\C=C(/C)C)O" LA6 InChI InChI 1.03 "InChI=1S/C10H19FO7P2/c1-8(2)5-4-6-9(3)10(11)7-17-20(15,16)18-19(12,13)14/h5H,4,6-7H2,1-3H3,(H,15,16)(H2,12,13,14)/b10-9+" LA6 InChIKey InChI 1.03 BYJNSLXDWGDGAC-MDZDMXLPSA-N LA6 SMILES_CANONICAL CACTVS 3.370 "CC(C)=CCCC(/C)=C(F)\CO[P](O)(=O)O[P](O)(O)=O" LA6 SMILES CACTVS 3.370 "CC(C)=CCCC(C)=C(F)CO[P](O)(=O)O[P](O)(O)=O" LA6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=CCC/C(=C(\CO[P@@](=O)(O)OP(=O)(O)O)/F)/C)C" LA6 SMILES "OpenEye OEToolkits" 1.7.6 "CC(=CCCC(=C(COP(=O)(O)OP(=O)(O)O)F)C)C" # 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 LA6 "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate" LA6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2E)-2-fluoranyl-3,7-dimethyl-octa-2,6-dienyl] 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 LA6 "Create component" 2013-06-27 RCSB LA6 "Initial release" 2013-07-31 RCSB #