data_SBH # _chem_comp.id SBH _chem_comp.name "(S)-4-BROMO-3-HYDROXY-3-METHYLBUTYL 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 2004-08-19 _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 SBH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1X83 _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 SBH O1 O1 O 0 1 N N N 39.838 11.952 7.482 1.926 -2.628 -6.203 O1 SBH 1 SBH O2 O2 O 0 1 N N N 41.984 12.922 7.691 1.388 -5.205 -6.213 O2 SBH 2 SBH O3 O3 O 0 1 N N N 39.979 14.160 8.178 3.683 -4.431 -6.975 O3 SBH 3 SBH P1 P1 P 0 1 N N N 40.577 12.807 8.222 2.462 -4.015 -6.002 P1 SBH 4 SBH O4 O4 O 0 1 N N N 40.717 12.317 9.666 3.046 -4.306 -4.524 O4 SBH 5 SBH O5 O5 O 0 1 N N N 39.092 11.059 10.892 5.587 -3.692 -4.372 O5 SBH 6 SBH O6 O6 O 0 1 N N N 38.791 13.445 10.586 4.176 -4.323 -2.254 O6 SBH 7 SBH P2 P2 P 0 1 N N S 39.701 12.263 10.804 4.247 -3.602 -3.701 P2 SBH 8 SBH O7 O7 O 0 1 N N N 40.482 12.622 12.066 3.730 -2.096 -3.431 O7 SBH 9 SBH C1 C1 C 0 1 N N N 40.622 11.487 12.952 2.472 -1.882 -2.800 C1 SBH 10 SBH C2 C2 C 0 1 N N N 41.532 11.848 14.152 2.220 -0.385 -2.662 C2 SBH 11 SBH C3 C3 C 0 1 N N S 40.795 12.945 15.030 0.872 0.007 -2.021 C3 SBH 12 SBH C4 C4 C 0 1 N N N 41.700 14.298 14.947 -0.300 -0.436 -2.911 C4 SBH 13 SBH C5 C5 C 0 1 N N N 39.403 13.345 14.293 0.641 -0.531 -0.605 C5 SBH 14 SBH O8 O8 O 0 1 N N N 40.562 12.369 16.545 0.814 1.439 -1.953 O8 SBH 15 SBH BR1 BR1 BR 0 0 N N N ? ? ? 2.113 -0.125 0.611 BR1 SBH 16 SBH HO2 HO2 H 0 1 N N N 42.504 13.523 8.211 0.825 -5.200 -7.016 HO2 SBH 17 SBH HO3 HO3 H 0 1 N N N 40.499 14.761 8.698 3.599 -4.271 -7.939 HO3 SBH 18 SBH HO6 HO6 H 0 1 N N N 38.159 13.411 11.294 4.899 -4.165 -1.610 HO6 SBH 19 SBH H11 1H1 H 0 1 N N N 40.986 10.582 12.413 1.711 -2.361 -3.421 H11 SBH 20 SBH H12 2H1 H 0 1 N N N 39.633 11.095 13.284 2.492 -2.384 -1.829 H12 SBH 21 SBH H21 1H2 H 0 1 N N N 42.552 12.168 13.835 2.331 0.093 -3.644 H21 SBH 22 SBH H22 2H2 H 0 1 N N N 41.831 10.954 14.747 3.039 0.060 -2.078 H22 SBH 23 SBH H41 1H4 H 0 1 N N N 41.898 14.631 13.902 -0.234 -1.505 -3.143 H41 SBH 24 SBH H42 2H4 H 0 1 N N N 41.182 15.069 15.564 -1.256 -0.293 -2.393 H42 SBH 25 SBH H43 3H4 H 0 1 N N N 42.762 14.136 15.246 -0.336 0.121 -3.852 H43 SBH 26 SBH H51 1H5 H 0 1 N N N 39.809 13.776 13.348 0.582 -1.624 -0.601 H51 SBH 27 SBH H52 2H5 H 0 1 N N N 39.089 14.199 14.937 -0.264 -0.127 -0.142 H52 SBH 28 SBH HO8 HO8 H 0 1 N N N 40.121 13.026 17.071 1.732 1.740 -1.901 HO8 SBH 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 SBH O1 P1 DOUB N N 1 SBH O2 P1 SING N N 2 SBH O2 HO2 SING N N 3 SBH O3 P1 SING N N 4 SBH O3 HO3 SING N N 5 SBH P1 O4 SING N N 6 SBH O4 P2 SING N N 7 SBH O5 P2 DOUB N N 8 SBH O6 P2 SING N N 9 SBH O6 HO6 SING N N 10 SBH P2 O7 SING N N 11 SBH O7 C1 SING N N 12 SBH C1 C2 SING N N 13 SBH C1 H11 SING N N 14 SBH C1 H12 SING N N 15 SBH C2 C3 SING N N 16 SBH C2 H21 SING N N 17 SBH C2 H22 SING N N 18 SBH C3 C4 SING N N 19 SBH C3 C5 SING N N 20 SBH C3 O8 SING N N 21 SBH C4 H41 SING N N 22 SBH C4 H42 SING N N 23 SBH C4 H43 SING N N 24 SBH C5 BR1 SING N N 25 SBH C5 H51 SING N N 26 SBH C5 H52 SING N N 27 SBH O8 HO8 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 SBH SMILES ACDLabs 10.04 "O=P(OP(=O)(OCCC(O)(C)CBr)O)(O)O" SBH SMILES_CANONICAL CACTVS 3.341 "C[C@@](O)(CBr)CCO[P@](O)(=O)O[P](O)(O)=O" SBH SMILES CACTVS 3.341 "C[C](O)(CBr)CCO[P](O)(=O)O[P](O)(O)=O" SBH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@](CCO[P@@](=O)(O)OP(=O)(O)O)(CBr)O" SBH SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCOP(=O)(O)OP(=O)(O)O)(CBr)O" SBH 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-/m0/s1" SBH InChIKey InChI 1.03 YKAYCWPQDPILSA-YFKPBYRVSA-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 SBH "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-4-bromo-3-hydroxy-3-methylbutyl trihydrogen diphosphate" SBH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3S)-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 SBH "Create component" 2004-08-19 RCSB SBH "Modify descriptor" 2011-06-04 RCSB #