data_6C7 # _chem_comp.id 6C7 _chem_comp.name "S-(3-methylbut-2-en-1-yl) trihydrogen thiodiphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H12 O6 P2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "DMASPP; DMAPP; DMADP; Dimethylallyl pyrophosphate; dimethylallyl diphosphate; isoprenyl pyrophosphate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-09 _chem_comp.pdbx_modified_date 2020-07-15 _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 262.158 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6C7 _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 5INJ _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 6C7 O4 O1 O 0 1 N N N -25.381 13.148 5.303 3.208 1.877 -0.170 O4 6C7 1 6C7 P1 P1 P 0 1 N N N -26.777 12.570 5.319 3.166 0.268 -0.188 P1 6C7 2 6C7 O6 O2 O 0 1 N N N -26.750 11.009 5.407 4.173 -0.282 -1.317 O6 6C7 3 6C7 O5 O3 O 0 1 N N N -27.743 13.090 4.236 3.579 -0.251 1.136 O5 6C7 4 6C7 O2 O4 O 0 1 N N N -27.507 12.995 6.706 1.670 -0.227 -0.516 O2 6C7 5 6C7 P3 P2 P 0 1 N N N -27.986 14.443 7.209 0.302 -0.292 0.331 P3 6C7 6 6C7 O8 O5 O 0 1 N N N -26.845 15.359 7.215 0.515 -1.229 1.623 O8 6C7 7 6C7 O7 O6 O 0 1 N N N -29.208 14.902 6.386 -0.073 1.072 0.767 O7 6C7 8 6C7 S9 S1 S 0 1 N N N -28.471 14.002 9.149 -1.241 -1.097 -0.879 S9 6C7 9 6C7 C10 C1 C 0 1 N N N -28.556 15.692 9.856 -2.676 -1.090 0.231 C10 6C7 10 6C7 C11 C2 C 0 1 N N N -29.923 15.888 10.492 -3.190 0.319 0.379 C11 6C7 11 6C7 C12 C3 C 0 1 N N N -30.623 17.000 10.541 -4.394 0.624 -0.036 C12 6C7 12 6C7 C13 C4 C 0 1 N N N -31.963 17.062 11.205 -5.329 -0.463 -0.500 C13 6C7 13 6C7 C14 C5 C 0 1 N N N -30.179 18.244 9.833 -4.845 2.062 -0.050 C14 6C7 14 6C7 H1 H1 H 0 1 N N N -25.306 13.775 4.593 2.949 2.287 -1.007 H1 6C7 15 6C7 H2 H2 H 0 1 N N N -27.347 10.645 4.764 5.095 -0.022 -1.183 H2 6C7 16 6C7 H3 H3 H 0 1 N N N -27.049 16.123 6.688 0.763 -2.139 1.412 H3 6C7 17 6C7 H102 H4 H 0 0 N N N -27.772 15.814 10.618 -3.461 -1.721 -0.186 H102 6C7 18 6C7 H101 H5 H 0 0 N N N -28.410 16.435 9.058 -2.381 -1.473 1.208 H101 6C7 19 6C7 H111 H6 H 0 0 N N N -30.368 15.019 10.954 -2.565 1.078 0.827 H111 6C7 20 6C7 H131 H7 H 0 0 N N N -32.179 16.097 11.688 -4.871 -1.436 -0.323 H131 6C7 21 6C7 H133 H8 H 0 0 N N N -31.960 17.859 11.963 -6.266 -0.397 0.054 H133 6C7 22 6C7 H132 H9 H 0 0 N N N -32.736 17.276 10.452 -5.527 -0.342 -1.565 H132 6C7 23 6C7 H143 H10 H 0 0 N N N -30.910 19.047 10.008 -4.597 2.511 -1.012 H143 6C7 24 6C7 H141 H11 H 0 0 N N N -29.196 18.553 10.217 -5.923 2.107 0.105 H141 6C7 25 6C7 H142 H12 H 0 0 N N N -30.105 18.045 8.754 -4.340 2.609 0.746 H142 6C7 26 # # 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 6C7 O5 P1 DOUB N N 1 6C7 O4 P1 SING N N 2 6C7 P1 O6 SING N N 3 6C7 P1 O2 SING N N 4 6C7 O7 P3 DOUB N N 5 6C7 O2 P3 SING N N 6 6C7 P3 O8 SING N N 7 6C7 P3 S9 SING N N 8 6C7 S9 C10 SING N N 9 6C7 C14 C12 SING N N 10 6C7 C10 C11 SING N N 11 6C7 C11 C12 DOUB N N 12 6C7 C12 C13 SING N N 13 6C7 O4 H1 SING N N 14 6C7 O6 H2 SING N N 15 6C7 O8 H3 SING N N 16 6C7 C10 H102 SING N N 17 6C7 C10 H101 SING N N 18 6C7 C11 H111 SING N N 19 6C7 C13 H131 SING N N 20 6C7 C13 H133 SING N N 21 6C7 C13 H132 SING N N 22 6C7 C14 H143 SING N N 23 6C7 C14 H141 SING N N 24 6C7 C14 H142 SING N N 25 # # 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 6C7 SMILES ACDLabs 12.01 "OP(O)(OP(O)(SC\C=C(\C)C)=O)=O" 6C7 InChI InChI 1.03 "InChI=1S/C5H12O6P2S/c1-5(2)3-4-14-13(9,10)11-12(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)" 6C7 InChIKey InChI 1.03 ZWFWSISPSBLNGO-UHFFFAOYSA-N 6C7 SMILES_CANONICAL CACTVS 3.385 "CC(C)=CCS[P](O)(=O)O[P](O)(O)=O" 6C7 SMILES CACTVS 3.385 "CC(C)=CCS[P](O)(=O)O[P](O)(O)=O" 6C7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(=CCSP(=O)(O)OP(=O)(O)O)C" 6C7 SMILES "OpenEye OEToolkits" 2.0.4 "CC(=CCSP(=O)(O)OP(=O)(O)O)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 6C7 "SYSTEMATIC NAME" ACDLabs 12.01 "S-(3-methylbut-2-en-1-yl) trihydrogen thiodiphosphate" 6C7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-methylbut-2-enylsulfanyl(phosphonooxy)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 6C7 "Create component" 2016-03-09 RCSB 6C7 "Initial release" 2016-05-11 RCSB 6C7 "Modify synonyms" 2020-07-15 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 6C7 DMASPP ? ? 2 6C7 DMAPP ? ? 3 6C7 DMADP ? ? 4 6C7 "dimethylallyl pyrophosphate" ? ? 5 6C7 "dimethylallyl diphosphate" ? ? 6 6C7 "isoprenyl pyrophosphate" ? ? ##