data_2DB # _chem_comp.id 2DB _chem_comp.name "(S)-(2,3-DIHYDROXYPROPOXY)TRIHYDROXYBORATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H10 B O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-09-19 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 152.919 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2DB _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 Y _chem_comp.pdbx_model_coordinates_db_code 2ID8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 2DB B B B -1 1 N N N 51.047 47.180 37.277 ? ? ? B 2DB 1 2DB O6 O6 O 0 1 N N N 50.513 47.193 35.905 ? ? ? O6 2DB 2 2DB O4 O4 O 0 1 N N N 50.649 48.406 37.966 ? ? ? O4 2DB 3 2DB O5 O5 O 0 1 N N N 52.502 47.152 37.284 ? ? ? O5 2DB 4 2DB C1 C1 C 0 1 N N N 50.865 44.718 37.425 ? ? ? C1 2DB 5 2DB O1 O1 O 0 1 N N N 50.452 46.050 37.996 ? ? ? O1 2DB 6 2DB C2 C2 C 0 1 N N S 50.626 43.597 38.417 ? ? ? C2 2DB 7 2DB O2 O2 O 0 1 N N N 49.230 43.527 38.961 ? ? ? O2 2DB 8 2DB C3 C3 C 0 1 N N N 51.046 42.249 37.796 ? ? ? C3 2DB 9 2DB O3 O3 O 0 1 N N N 51.311 41.320 38.944 ? ? ? O3 2DB 10 2DB HO6 HO6 H 0 1 N N N 49.563 47.196 35.934 ? ? ? HO6 2DB 11 2DB HO4 HO4 H 0 1 N N N 50.563 48.233 38.896 ? ? ? HO4 2DB 12 2DB HO5 HO5 H 0 1 N N N 52.823 47.146 36.390 ? ? ? HO5 2DB 13 2DB H11 1H1 H 0 1 N N N 50.276 44.522 36.517 ? ? ? H11 2DB 14 2DB H12 2H1 H 0 1 N N N 51.940 44.756 37.194 ? ? ? H12 2DB 15 2DB H2 H2 H 0 1 N N N 51.256 43.825 39.290 ? ? ? H2 2DB 16 2DB HO2 HO2 H 0 1 N N N 49.260 43.512 39.910 ? ? ? HO2 2DB 17 2DB H31 1H3 H 0 1 N N N 50.244 41.852 37.156 ? ? ? H31 2DB 18 2DB H32 2H3 H 0 1 N N N 51.938 42.363 37.162 ? ? ? H32 2DB 19 2DB HO3 HO3 H 0 1 N N N 51.367 40.428 38.623 ? ? ? HO3 2DB 20 # # 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 2DB B O6 SING N N 1 2DB B O4 SING N N 2 2DB B O5 SING N N 3 2DB B O1 SING N N 4 2DB O6 HO6 SING N N 5 2DB O4 HO4 SING N N 6 2DB O5 HO5 SING N N 7 2DB C1 O1 SING N N 8 2DB C1 C2 SING N N 9 2DB C1 H11 SING N N 10 2DB C1 H12 SING N N 11 2DB C2 O2 SING N N 12 2DB C2 C3 SING N N 13 2DB C2 H2 SING N N 14 2DB O2 HO2 SING N N 15 2DB C3 O3 SING N N 16 2DB C3 H31 SING N N 17 2DB C3 H32 SING N N 18 2DB O3 HO3 SING N N 19 # # 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 2DB SMILES ACDLabs 10.04 "O[B-](O)(O)OCC(O)CO" 2DB SMILES_CANONICAL CACTVS 3.341 "OC[C@H](O)CO[B-](O)(O)O" 2DB SMILES CACTVS 3.341 "OC[CH](O)CO[B-](O)(O)O" 2DB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[B-](O)(O)(O)OC[C@H](CO)O" 2DB SMILES "OpenEye OEToolkits" 1.5.0 "[B-](O)(O)(O)OCC(CO)O" 2DB InChI InChI 1.03 "InChI=1S/C3H10BO6/c5-1-3(6)2-10-4(7,8)9/h3,5-9H,1-2H2/q-1/t3-/m0/s1" 2DB InChIKey InChI 1.03 KLKDDPLTQSQDLA-VKHMYHEASA-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 2DB "SYSTEMATIC NAME" ACDLabs 10.04 "trihydroxy[(2S)-propane-1,2,3-triolato-kappaO~1~]borate(1-)" 2DB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-2,3-dihydroxypropoxy]-trihydroxy-boron" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2DB "Create component" 2006-09-19 EBI 2DB "Modify descriptor" 2011-06-04 RCSB ##