data_43Q # _chem_comp.id 43Q _chem_comp.name "(3S)-1,3-dihydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-2-methylbut-2-ylium, carbokation intermediate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H13 O9 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2015-01-30 _chem_comp.pdbx_modified_date 2015-04-24 _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 279.099 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 43Q _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 4S3C _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 43Q O6 O6 O 0 1 N N N 13.425 23.228 -15.596 4.470 0.816 -0.771 O6 43Q 1 43Q P1 P1 P 0 1 N N N 12.571 22.169 -14.947 3.702 -0.381 -0.016 P1 43Q 2 43Q O5 O5 O 0 1 N N N 13.237 21.550 -13.749 4.338 -1.792 -0.462 O5 43Q 3 43Q O4 O4 O 0 1 N N N 12.089 21.116 -15.903 3.848 -0.215 1.447 O4 43Q 4 43Q O3 O3 O 0 1 N N N 11.188 22.879 -14.469 2.141 -0.349 -0.407 O3 43Q 5 43Q P P P 0 1 N N N 11.020 24.221 -13.640 0.902 0.589 0.014 P 43Q 6 43Q O8 O8 O 0 1 N N N 9.567 24.309 -13.383 0.986 0.899 1.458 O8 43Q 7 43Q O7 O7 O 0 1 N N N 11.967 24.277 -12.463 0.953 1.957 -0.833 O7 43Q 8 43Q O2 O2 O 0 1 N N N 11.439 25.419 -14.579 -0.480 -0.179 -0.291 O2 43Q 9 43Q C4 C4 C 0 1 N N N 10.685 25.710 -15.741 -1.759 0.348 0.069 C4 43Q 10 43Q C3 C3 C 0 1 N N S 11.260 25.736 -17.031 -2.853 -0.630 -0.364 C3 43Q 11 43Q C1 C1 C 1 1 N N N 12.712 25.986 -17.222 -4.206 -0.021 -0.097 C1 43Q 12 43Q C C C 0 1 N N N 13.327 25.126 -18.261 -5.458 -0.787 -0.437 C 43Q 13 43Q O O O 0 1 N N N 12.637 23.890 -18.072 -6.603 -0.005 -0.092 O 43Q 14 43Q C2 C2 C 0 1 N N N 13.576 26.806 -16.406 -4.305 1.355 0.511 C2 43Q 15 43Q O1 O1 O 0 1 N N N 10.440 26.342 -17.963 -2.724 -1.847 0.374 O1 43Q 16 43Q H1 H1 H 0 1 N N N 13.513 23.040 -16.523 4.416 0.771 -1.735 H1 43Q 17 43Q H2 H2 H 0 1 N N N 13.223 20.604 -13.832 5.279 -1.881 -0.257 H2 43Q 18 43Q H3 H3 H 0 1 N N N 11.469 24.368 -11.659 0.902 1.830 -1.790 H3 43Q 19 43Q H4 H4 H 0 1 N N N 10.249 26.707 -15.581 -1.803 0.488 1.149 H4 43Q 20 43Q H5 H5 H 0 1 N N N 9.881 24.960 -15.780 -1.910 1.306 -0.429 H5 43Q 21 43Q H6 H6 H 0 1 N N N 11.190 24.678 -17.324 -2.753 -0.839 -1.429 H6 43Q 22 43Q H8 H8 H 0 1 N N N 14.408 25.009 -18.094 -5.473 -1.003 -1.505 H8 43Q 23 43Q H9 H9 H 0 1 N N N 13.153 25.531 -19.269 -5.475 -1.722 0.123 H9 43Q 24 43Q H10 H10 H 0 1 N N N 12.956 23.250 -18.697 -7.447 -0.437 -0.284 H10 43Q 25 43Q H11 H11 H 0 1 N N N 12.969 27.379 -15.690 -4.328 2.102 -0.283 H11 43Q 26 43Q H12 H12 H 0 1 N N N 14.281 26.163 -15.858 -5.218 1.425 1.102 H12 43Q 27 43Q H13 H13 H 0 1 N N N 14.137 27.500 -17.049 -3.442 1.533 1.152 H13 43Q 28 43Q H14 H14 H 0 1 N N N 9.533 26.134 -17.771 -2.803 -1.736 1.332 H14 43Q 29 # 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 43Q C O SING N N 1 43Q C C1 SING N N 2 43Q O1 C3 SING N N 3 43Q C1 C3 SING N N 4 43Q C1 C2 SING N N 5 43Q C3 C4 SING N N 6 43Q O4 P1 DOUB N N 7 43Q C4 O2 SING N N 8 43Q O6 P1 SING N N 9 43Q P1 O3 SING N N 10 43Q P1 O5 SING N N 11 43Q O2 P SING N N 12 43Q O3 P SING N N 13 43Q P O8 DOUB N N 14 43Q P O7 SING N N 15 43Q O6 H1 SING N N 16 43Q O5 H2 SING N N 17 43Q O7 H3 SING N N 18 43Q C4 H4 SING N N 19 43Q C4 H5 SING N N 20 43Q C3 H6 SING N N 21 43Q C H8 SING N N 22 43Q C H9 SING N N 23 43Q O H10 SING N N 24 43Q C2 H11 SING N N 25 43Q C2 H12 SING N N 26 43Q C2 H13 SING N N 27 43Q O1 H14 SING N N 28 # 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 43Q SMILES ACDLabs 12.01 "OP(OP(=O)(O)OCC([C+](C)CO)O)(O)=O" 43Q InChI InChI 1.03 "InChI=1S/C5H12O9P2/c1-4(2-6)5(7)3-13-16(11,12)14-15(8,9)10/h5-7H,2-3H2,1H3,(H2-,8,9,10,11,12)/p+1/t5-/m1/s1" 43Q InChIKey InChI 1.03 NBNBDNPPGPBHHB-RXMQYKEDSA-O 43Q SMILES_CANONICAL CACTVS 3.385 "C[C+](CO)[C@H](O)CO[P](O)(=O)O[P](O)(O)=O" 43Q SMILES CACTVS 3.385 "C[C+](CO)[CH](O)CO[P](O)(=O)O[P](O)(O)=O" 43Q SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C+](CO)[C@@H](COP(=O)(O)OP(=O)(O)O)O" 43Q SMILES "OpenEye OEToolkits" 1.7.6 "C[C+](CO)C(COP(=O)(O)OP(=O)(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 43Q "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-1,3-dihydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-2-methylbut-2-ylium" 43Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2S)-3-methyl-2,4-bis(oxidanyl)butyl] 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 43Q "Create component" 2015-01-30 RCSB 43Q "Modify formula" 2015-04-22 RCSB 43Q "Initial release" 2015-04-29 RCSB #