data_NOB # _chem_comp.id NOB _chem_comp.name "(dihydroxyboranyloxy-hydroxy-boranyl)oxylithium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "B2 H3 Li O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-11 _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 111.584 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NOB _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 2YZE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 NOB B1 B1 B 0 1 N N N 29.691 88.999 -58.738 -1.397 0.137 0.002 B1 NOB 1 NOB B2 B2 B 0 1 N N N 29.113 86.527 -59.253 0.984 0.189 0.000 B2 NOB 2 NOB OB1 OB1 O 0 1 N N N 31.246 89.078 -58.849 -1.291 -1.279 0.001 OB1 NOB 3 NOB OB2 OB2 O 0 1 N N N 28.572 88.028 -59.217 -0.223 0.937 0.002 OB2 NOB 4 NOB OB3 OB3 O 0 1 N N N 28.814 90.005 -57.948 -2.676 0.754 -0.002 OB3 NOB 5 NOB OB4 OB4 O 0 1 N N N 29.519 85.573 -58.050 0.941 -1.230 -0.001 OB4 NOB 6 NOB OB5 OB5 O 0 1 N N N 29.363 85.991 -60.711 2.235 0.862 -0.000 OB5 NOB 7 NOB LI LI LI 0 0 N N N 31.066 87.010 -60.462 3.524 -0.136 -0.002 LI NOB 8 NOB HOB1 HOB1 H 0 0 N N N 31.498 89.094 -59.765 -2.143 -1.737 0.001 HOB1 NOB 9 NOB HOB3 HOB3 H 0 0 N N N 28.635 89.658 -57.082 -3.414 0.129 -0.006 HOB3 NOB 10 NOB HOB4 HOB4 H 0 0 N N N 29.600 84.681 -58.366 1.812 -1.650 -0.002 HOB4 NOB 11 # 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 NOB B1 OB1 SING N N 1 NOB B1 OB2 SING N N 2 NOB B1 OB3 SING N N 3 NOB B2 OB2 SING N N 4 NOB B2 OB4 SING N N 5 NOB B2 OB5 SING N N 6 NOB OB5 LI SING N N 7 NOB OB1 HOB1 SING N N 8 NOB OB3 HOB3 SING N N 9 NOB OB4 HOB4 SING N N 10 # 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 NOB SMILES_CANONICAL CACTVS 3.341 "[Li]OB(O)OB(O)O" NOB SMILES CACTVS 3.341 "[Li]OB(O)OB(O)O" NOB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Li]OB(O)OB(O)O" NOB SMILES "OpenEye OEToolkits" 1.5.0 "[Li]OB(O)OB(O)O" NOB InChI InChI 1.03 "InChI=1S/B2H3O5.Li/c3-1(4)7-2(5)6;/h3-5H;/q-1;+1" NOB InChIKey InChI 1.03 OBDSFKZXLCSJJG-UHFFFAOYSA-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 NOB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(dihydroxyboranyloxy-hydroxy-boranyl)oxylithium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NOB "Create component" 2007-06-11 PDBJ NOB "Modify descriptor" 2011-06-04 RCSB #