data_BHI # _chem_comp.id BHI _chem_comp.name "4-BROMO-3-HYDROXY-3-METHYL BUTYL DIPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H13 Br O8 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-11-12 _chem_comp.pdbx_modified_date 2011-06-04 _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 343.003 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BHI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1Q54 _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 BHI O1 O1 O 0 1 N N N 9.357 10.209 13.029 -1.281 0.333 2.637 O1 BHI 1 BHI O2 O2 O 0 1 N N N 11.856 2.865 10.967 0.262 -0.788 -6.236 O2 BHI 2 BHI O3 O3 O 0 1 N N N 9.854 1.641 10.865 0.993 1.148 -4.793 O3 BHI 3 BHI O4 O4 O 0 1 N N N 10.959 2.029 12.938 -1.464 0.576 -4.798 O4 BHI 4 BHI P5 P5 P 0 1 N N N 10.689 2.652 11.600 0.043 0.016 -4.859 P5 BHI 5 BHI O6 O6 O 0 1 N N N 9.944 3.980 11.778 0.298 -0.972 -3.614 O6 BHI 6 BHI O7 O7 O 0 1 N N N 11.034 6.122 11.538 -1.444 0.456 -2.260 O7 BHI 7 BHI O8 O8 O 0 1 N N N 11.717 4.594 13.260 1.014 1.028 -2.250 O8 BHI 8 BHI P9 P9 P 0 1 N N S 10.627 5.216 12.424 0.064 -0.106 -2.277 P9 BHI 9 BHI C10 C10 C 0 1 N N N 10.335 9.430 15.361 0.270 -0.994 3.928 C10 BHI 10 BHI C11 C11 C 0 1 N N N 11.089 8.268 13.338 1.039 1.007 2.646 C11 BHI 11 BHI C12 C12 C 0 1 N N N 8.875 6.856 13.041 0.082 -0.216 0.162 C12 BHI 12 BHI C13 C13 C 0 1 N N N 8.760 7.897 14.170 0.295 -1.044 1.431 C13 BHI 13 BHI C14 C14 C 0 1 N N R 9.854 8.986 13.951 0.057 -0.165 2.660 C14 BHI 14 BHI O15 O15 O 0 1 N N N 9.620 5.708 13.455 0.304 -1.037 -0.985 O15 BHI 15 BHI BR BR BR 0 0 N N N 8.729 9.374 16.274 -0.035 0.135 5.508 BR BHI 16 BHI HO1 HO1 H 0 1 N N N 9.063 9.937 12.167 -1.866 -0.435 2.646 HO1 BHI 17 BHI HO2 HO2 H 0 1 N N N 12.383 3.503 11.431 0.099 -0.161 -6.954 HO2 BHI 18 BHI HO4 HO4 H 0 1 N N N 10.134 1.878 13.385 -2.050 -0.191 -4.844 HO4 BHI 19 BHI HO7 HO7 H 0 1 N N N 11.451 6.878 11.933 -2.029 -0.313 -2.277 HO7 BHI 20 BHI H101 1H10 H 0 0 N N N 11.167 8.833 15.802 -0.429 -1.829 3.938 H101 BHI 21 BHI H102 2H10 H 0 0 N N N 10.887 10.397 15.405 1.291 -1.375 3.946 H102 BHI 22 BHI H111 1H11 H 0 0 N N N 11.433 7.421 13.976 2.060 0.626 2.664 H111 BHI 23 BHI H112 2H11 H 0 0 N N N 10.887 7.933 12.293 0.887 1.597 1.742 H112 BHI 24 BHI H113 3H11 H 0 0 N N N 11.917 8.986 13.134 0.870 1.633 3.522 H113 BHI 25 BHI H121 1H12 H 0 0 N N N 7.871 6.569 12.648 -0.939 0.164 0.144 H121 BHI 26 BHI H122 2H12 H 0 0 N N N 9.302 7.306 12.114 0.781 0.619 0.152 H122 BHI 27 BHI H131 1H13 H 0 0 N N N 7.735 8.329 14.250 1.316 -1.425 1.448 H131 BHI 28 BHI H132 2H13 H 0 0 N N N 8.811 7.436 15.184 -0.404 -1.880 1.441 H132 BHI 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 BHI O1 C14 SING N N 1 BHI O1 HO1 SING N N 2 BHI O2 P5 SING N N 3 BHI O2 HO2 SING N N 4 BHI O3 P5 DOUB N N 5 BHI O4 P5 SING N N 6 BHI O4 HO4 SING N N 7 BHI P5 O6 SING N N 8 BHI O6 P9 SING N N 9 BHI O7 P9 SING N N 10 BHI O7 HO7 SING N N 11 BHI O8 P9 DOUB N N 12 BHI P9 O15 SING N N 13 BHI C10 C14 SING N N 14 BHI C10 BR SING N N 15 BHI C10 H101 SING N N 16 BHI C10 H102 SING N N 17 BHI C11 C14 SING N N 18 BHI C11 H111 SING N N 19 BHI C11 H112 SING N N 20 BHI C11 H113 SING N N 21 BHI C12 C13 SING N N 22 BHI C12 O15 SING N N 23 BHI C12 H121 SING N N 24 BHI C12 H122 SING N N 25 BHI C13 C14 SING N N 26 BHI C13 H131 SING N N 27 BHI C13 H132 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 BHI SMILES ACDLabs 10.04 "O=P(OP(=O)(OCCC(O)(C)CBr)O)(O)O" BHI SMILES_CANONICAL CACTVS 3.341 "C[C@](O)(CBr)CCO[P@@](O)(=O)O[P](O)(O)=O" BHI SMILES CACTVS 3.341 "C[C](O)(CBr)CCO[P](O)(=O)O[P](O)(O)=O" BHI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@](CCO[P@](=O)(O)OP(=O)(O)O)(CBr)O" BHI SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCOP(=O)(O)OP(=O)(O)O)(CBr)O" BHI InChI InChI 1.03 "InChI=1S/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)/t5-/m1/s1" BHI InChIKey InChI 1.03 YKAYCWPQDPILSA-RXMQYKEDSA-N # 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 BHI "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-4-bromo-3-hydroxy-3-methylbutyl trihydrogen diphosphate" BHI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3R)-4-bromo-3-hydroxy-3-methyl-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 BHI "Create component" 2002-11-12 RCSB BHI "Modify descriptor" 2011-06-04 RCSB #