data_A2B # _chem_comp.id A2B _chem_comp.name L-xylulofuranose-1,2-borate _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H10 B O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2015-03-16 _chem_comp.pdbx_modified_date 2016-03-18 _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 192.940 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A2B _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 4YRZ _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 A2B O13 O1 O 0 1 N N N -34.120 -55.714 17.283 -0.186 3.034 0.080 O13 A2B 1 A2B C8 C1 C 0 1 N N R -36.266 -52.945 18.268 0.469 -0.633 -0.745 C8 A2B 2 A2B O1 O2 O 0 1 N N N -37.181 -52.982 19.294 -0.638 -1.490 -0.389 O1 A2B 3 A2B C7 C2 C 0 1 N N S -36.812 -52.309 17.072 1.762 -1.235 -0.145 C7 A2B 4 A2B O12 O3 O 0 1 N N N -35.770 -51.618 16.471 2.904 -0.856 -0.915 O12 A2B 5 A2B C6 C3 C 0 1 N N N -37.201 -53.371 16.170 1.803 -0.591 1.264 C6 A2B 6 A2B O5 O4 O 0 1 N N N -36.641 -54.576 16.685 1.309 0.747 1.036 O5 A2B 7 A2B C4 C4 C 0 1 N N S -35.951 -54.288 17.883 0.206 0.649 0.093 C4 A2B 8 A2B C11 C5 C 0 1 N N N -34.495 -54.443 17.664 0.071 1.910 -0.764 C11 A2B 9 A2B O3 O5 O 0 1 N N N -36.388 -55.140 18.904 -1.003 0.326 0.813 O3 A2B 10 A2B B B1 B -1 1 N N N -37.138 -54.290 19.817 -1.629 -0.634 0.045 B A2B 11 A2B O10 O6 O 0 1 N N N -38.522 -54.717 19.928 -2.539 -1.317 0.803 O10 A2B 12 A2B O9 O7 O 0 1 N N N -36.527 -54.369 21.135 -2.248 -0.052 -1.026 O9 A2B 13 A2B H1 H1 H 0 1 N N N -33.178 -55.743 17.160 -0.283 3.869 -0.397 H1 A2B 14 A2B H2 H2 H 0 1 N N N -35.351 -52.419 18.579 0.540 -0.444 -1.816 H2 A2B 15 A2B H3 H3 H 0 1 N N N -37.663 -51.657 17.319 1.687 -2.320 -0.073 H3 A2B 16 A2B H4 H4 H 0 1 N N N -35.489 -50.910 17.039 3.740 -1.209 -0.579 H4 A2B 17 A2B H5 H5 H 0 1 N N N -36.810 -53.173 15.161 1.148 -1.130 1.948 H5 A2B 18 A2B H6 H6 H 0 1 N N N -38.297 -53.450 16.129 2.823 -0.563 1.648 H6 A2B 19 A2B H7 H7 H 0 1 N N N -33.975 -54.195 18.601 -0.753 1.786 -1.466 H7 A2B 20 A2B H8 H8 H 0 1 N N N -34.186 -53.740 16.876 0.997 2.074 -1.316 H8 A2B 21 A2B H9 H9 H 0 1 N N N -38.983 -54.144 20.529 -2.995 -2.025 0.326 H9 A2B 22 A2B H10 H10 H 0 1 N N N -37.008 -53.818 21.741 -2.685 -0.680 -1.617 H10 A2B 23 # 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 A2B C6 O5 SING N N 1 A2B C6 C7 SING N N 2 A2B O12 C7 SING N N 3 A2B O5 C4 SING N N 4 A2B C7 C8 SING N N 5 A2B O13 C11 SING N N 6 A2B C11 C4 SING N N 7 A2B C4 C8 SING N N 8 A2B C4 O3 SING N N 9 A2B C8 O1 SING N N 10 A2B O3 B SING N N 11 A2B O1 B SING N N 12 A2B B O10 SING N N 13 A2B B O9 SING N N 14 A2B O13 H1 SING N N 15 A2B C8 H2 SING N N 16 A2B C7 H3 SING N N 17 A2B O12 H4 SING N N 18 A2B C6 H5 SING N N 19 A2B C6 H6 SING N N 20 A2B C11 H7 SING N N 21 A2B C11 H8 SING N N 22 A2B O10 H9 SING N N 23 A2B O9 H10 SING N N 24 # 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 A2B SMILES ACDLabs 12.01 "OCC21C(O[B-](O1)(O)O)C(O)CO2" A2B InChI InChI 1.03 "InChI=1S/C5H10BO7/c7-2-5-4(3(8)1-11-5)12-6(9,10)13-5/h3-4,7-10H,1-2H2/q-1/t3-,4+,5+/m0/s1" A2B InChIKey InChI 1.03 HLBKGCVZIOGTKY-VPENINKCSA-N A2B SMILES_CANONICAL CACTVS 3.385 "OC[C@]12OC[C@H](O)[C@H]1O[B-](O)(O)O2" A2B SMILES CACTVS 3.385 "OC[C]12OC[CH](O)[CH]1O[B-](O)(O)O2" A2B SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[B-]1(O[C@@H]2[C@H](CO[C@@]2(O1)CO)O)(O)O" A2B SMILES "OpenEye OEToolkits" 1.9.2 "[B-]1(OC2C(COC2(O1)CO)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 A2B "SYSTEMATIC NAME" ACDLabs 12.01 "dihydroxy[beta-L-xylulofuranosato(2-)-kappa~2~O~2~,O~3~]borate(1-)" A2B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R,5S,8S)-5-(hydroxymethyl)-3,3-bis(oxidanyl)-2,4,6-trioxa-3-boranuidabicyclo[3.3.0]octan-8-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A2B "Create component" 2015-03-16 EBI A2B "Initial release" 2016-03-23 RCSB #