data_B2A # _chem_comp.id B2A _chem_comp.name "ALANINE BORONIC ACID" _chem_comp.type peptide-like _chem_comp.pdbx_type ATOMP _chem_comp.formula "C2 H8 B N O2" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2023-11-03 _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 88.901 _chem_comp.one_letter_code A _chem_comp.three_letter_code B2A _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 ? _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 B2A N N N 0 1 N N N Y Y N 15.007 32.762 15.633 -1.523 0.940 0.596 N B2A 1 B2A CA CA C 0 1 N N R Y N N 14.823 32.355 14.216 -0.784 -0.312 0.388 CA B2A 2 B2A CB CB C 0 1 N N N N N N 15.829 33.063 13.325 -1.402 -1.080 -0.783 CB B2A 3 B2A B B B 0 1 N N N Y N Y 14.801 30.847 14.010 0.717 0.013 0.067 B B2A 4 B2A O1 O1 O 0 1 N N N Y N Y 14.893 30.257 12.646 1.737 -0.902 0.438 O1 B2A 5 B2A O2 O2 O 0 1 N N N Y N Y 14.002 30.075 14.972 1.056 1.223 -0.595 O2 B2A 6 B2A H H H 0 1 N N N Y Y N 14.338 32.288 16.206 -1.487 1.522 -0.227 H B2A 7 B2A H2 HN2 H 0 1 N Y N Y Y N 15.931 32.522 15.931 -2.477 0.756 0.868 HN2 B2A 8 B2A HA HA H 0 1 N N N Y N N 13.817 32.682 13.914 -0.839 -0.921 1.291 HA B2A 9 B2A HB1 HB1 H 0 1 N N N N N N 15.679 32.751 12.281 -1.347 -0.472 -1.686 HB1 B2A 10 B2A HB2 HB2 H 0 1 N N N N N N 15.688 34.151 13.406 -0.854 -2.009 -0.937 HB2 B2A 11 B2A HB3 HB3 H 0 1 N N N N N N 16.849 32.800 13.643 -2.444 -1.306 -0.560 HB3 B2A 12 B2A HO1 HO1 H 0 1 N N N Y N Y 14.864 29.309 12.708 2.629 -0.615 0.199 HO1 B2A 13 B2A HO2 HO2 H 0 1 N N N Y N Y 14.054 29.151 14.758 2.004 1.335 -0.750 HO2 B2A 14 # 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 B2A N CA SING N N 1 B2A N H SING N N 2 B2A N H2 SING N N 3 B2A CA CB SING N N 4 B2A CA B SING N N 5 B2A CA HA SING N N 6 B2A CB HB1 SING N N 7 B2A CB HB2 SING N N 8 B2A CB HB3 SING N N 9 B2A B O1 SING N N 10 B2A B O2 SING N N 11 B2A O1 HO1 SING N N 12 B2A O2 HO2 SING N N 13 # 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 B2A SMILES ACDLabs 12.01 "OB(O)C(N)C" B2A SMILES_CANONICAL CACTVS 3.370 "C[C@H](N)B(O)O" B2A SMILES CACTVS 3.370 "C[CH](N)B(O)O" B2A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "B([C@H](C)N)(O)O" B2A SMILES "OpenEye OEToolkits" 1.7.0 "B(C(C)N)(O)O" B2A InChI InChI 1.03 "InChI=1S/C2H8BNO2/c1-2(4)3(5)6/h2,5-6H,4H2,1H3/t2-/m0/s1" B2A InChIKey InChI 1.03 MEJXSZPJYPOEIL-REOHCLBHSA-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 B2A "SYSTEMATIC NAME" ACDLabs 12.01 "[(1R)-1-aminoethyl]boronic acid" B2A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(1R)-1-azanylethyl]boronic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B2A "Create component" 1999-07-08 RCSB B2A "Modify descriptor" 2011-06-04 RCSB B2A "Modify backbone" 2023-11-03 PDBE #