data_B2V # _chem_comp.id B2V _chem_comp.name "VALINE BORONIC ACID" _chem_comp.type peptide-like _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H12 B N O2" _chem_comp.mon_nstd_parent_comp_id VAL _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 116.955 _chem_comp.one_letter_code V _chem_comp.three_letter_code B2V _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 1P01 _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 B2V N N N 0 1 N N N Y Y N 14.750 32.668 15.568 0.292 1.856 -0.445 N B2V 1 B2V CA CA C 0 1 N N R Y N N 14.524 32.181 14.195 0.184 0.393 -0.517 CA B2V 2 B2V CB CB C 0 1 N N N N N N 15.340 32.984 13.136 1.220 -0.242 0.412 CB B2V 3 B2V CG1 CG1 C 0 1 N N N N N N 14.844 34.426 12.898 1.192 -1.763 0.244 CG1 B2V 4 B2V CG2 CG2 C 0 1 N N N N N N 16.834 33.021 13.481 2.612 0.285 0.060 CG2 B2V 5 B2V B B B 0 1 N N N Y N Y 14.756 30.643 14.135 -1.257 -0.048 -0.075 B B2V 6 B2V O1 O1 O 0 1 N N N Y N Y 14.852 30.092 12.715 -1.838 -1.223 -0.619 O1 B2V 7 B2V O2 O2 O 0 1 N N N Y N Y 13.868 29.794 14.991 -1.978 0.729 0.870 O2 B2V 8 B2V H HN1 H 0 1 N N N Y Y N 14.208 32.124 16.209 -0.337 2.298 -1.098 HN1 B2V 9 B2V H2 HN2 H 0 1 N Y N Y Y N 15.720 32.583 15.796 0.128 2.184 0.495 HN2 B2V 10 B2V HA HA H 0 1 N N N Y N N 13.474 32.363 13.923 0.365 0.065 -1.541 HA B2V 11 B2V HB HB H 0 1 N N N N N N 15.178 32.430 12.200 0.985 0.013 1.446 HB B2V 12 B2V HG11 HG11 H 0 0 N N N N N N 15.476 34.911 12.140 1.426 -2.018 -0.789 HG11 B2V 13 B2V HG12 HG12 H 0 0 N N N N N N 13.802 34.402 12.545 1.930 -2.215 0.907 HG12 B2V 14 B2V HG13 HG13 H 0 0 N N N N N N 14.900 34.993 13.839 0.200 -2.138 0.495 HG13 B2V 15 B2V HG21 HG21 H 0 0 N N N N N N 17.374 33.594 12.713 2.632 1.368 0.180 HG21 B2V 16 B2V HG22 HG22 H 0 0 N N N N N N 16.972 33.501 14.461 3.350 -0.168 0.723 HG22 B2V 17 B2V HG23 HG23 H 0 0 N N N N N N 17.228 31.994 13.516 2.847 0.029 -0.973 HG23 B2V 18 B2V HO1 HO1 H 0 1 N N N Y N Y 14.993 29.153 12.748 -2.726 -1.413 -0.287 HO1 B2V 19 B2V HO2 HO2 H 0 1 N N N Y N Y 14.097 28.879 14.876 -2.855 0.379 1.080 HO2 B2V 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 B2V N CA SING N N 1 B2V N H SING N N 2 B2V N H2 SING N N 3 B2V CA CB SING N N 4 B2V CA B SING N N 5 B2V CA HA SING N N 6 B2V CB CG1 SING N N 7 B2V CB CG2 SING N N 8 B2V CB HB SING N N 9 B2V CG1 HG11 SING N N 10 B2V CG1 HG12 SING N N 11 B2V CG1 HG13 SING N N 12 B2V CG2 HG21 SING N N 13 B2V CG2 HG22 SING N N 14 B2V CG2 HG23 SING N N 15 B2V B O1 SING N N 16 B2V B O2 SING N N 17 B2V O1 HO1 SING N N 18 B2V O2 HO2 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 B2V SMILES ACDLabs 12.01 "OB(O)C(N)C(C)C" B2V SMILES_CANONICAL CACTVS 3.370 "CC(C)[C@H](N)B(O)O" B2V SMILES CACTVS 3.370 "CC(C)[CH](N)B(O)O" B2V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "B([C@H](C(C)C)N)(O)O" B2V SMILES "OpenEye OEToolkits" 1.7.0 "B(C(C(C)C)N)(O)O" B2V InChI InChI 1.03 "InChI=1S/C4H12BNO2/c1-3(2)4(6)5(7)8/h3-4,7-8H,6H2,1-2H3/t4-/m0/s1" B2V InChIKey InChI 1.03 AIUDHUUVWREDAS-BYPYZUCNSA-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 B2V "SYSTEMATIC NAME" ACDLabs 12.01 "[(1R)-1-amino-2-methylpropyl]boronic acid" B2V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(1R)-1-azanyl-2-methyl-propyl]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 B2V "Create component" 1999-07-08 RCSB B2V "Modify descriptor" 2011-06-04 RCSB B2V "Modify backbone" 2023-11-03 PDBE #