data_B2I # _chem_comp.id B2I _chem_comp.name "ISOLEUCINE BORONIC ACID" _chem_comp.type peptide-like _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H14 B N O2" _chem_comp.mon_nstd_parent_comp_id ILE _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 130.981 _chem_comp.one_letter_code I _chem_comp.three_letter_code B2I _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 1P04 _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.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 B2I N N N 0 1 N N N Y Y N 14.927 32.740 15.704 0.860 2.018 0.159 N B2I 1 B2I CA CA C 0 1 N N R Y N N 14.664 32.247 14.329 0.399 0.669 0.512 CA B2I 2 B2I CB CB C 0 1 N N R N N N 15.498 33.033 13.284 -0.925 0.380 -0.198 CB B2I 3 B2I CG1 CG1 C 0 1 N N N N N N 15.052 34.514 13.266 -1.469 -0.973 0.265 CG1 B2I 4 B2I CG2 CG2 C 0 1 N N N N N N 17.012 33.028 13.465 -1.935 1.479 0.140 CG2 B2I 5 B2I CD1 CD1 C 0 1 N N N N N N 13.720 34.655 12.538 -2.726 -1.319 -0.535 CD1 B2I 6 B2I B B B 0 1 N N N Y N Y 14.742 30.705 14.151 1.473 -0.386 0.065 B B2I 7 B2I O1 O1 O 0 1 N N N Y N Y 14.883 30.181 12.718 1.622 -1.598 0.789 O1 B2I 8 B2I O2 O2 O 0 1 N N N Y N Y 13.824 30.019 15.080 2.295 -0.127 -1.063 O2 B2I 9 B2I H HN1 H 0 1 N N N Y Y N 14.378 32.218 16.357 1.699 2.257 0.666 HN1 B2I 10 B2I H2 HN2 H 0 1 N Y N Y Y N 15.897 32.627 15.919 1.002 2.102 -0.836 HN2 B2I 11 B2I HA HA H 0 1 N N N Y N N 13.602 32.460 14.137 0.254 0.605 1.591 HA B2I 12 B2I HB HB H 0 1 N N N N N N 15.297 32.495 12.346 -0.762 0.357 -1.276 HB B2I 13 B2I HG11 HG11 H 0 0 N N N N N N 14.939 34.871 14.300 -0.713 -1.742 0.105 HG11 B2I 14 B2I HG12 HG12 H 0 0 N N N N N N 15.813 35.115 12.747 -1.716 -0.921 1.325 HG12 B2I 15 B2I HG21 HG21 H 0 0 N N N N N N 17.480 33.618 12.663 -1.548 2.443 -0.190 HG21 B2I 16 B2I HG22 HG22 H 0 0 N N N N N N 17.266 33.469 14.440 -2.879 1.273 -0.366 HG22 B2I 17 B2I HG23 HG23 H 0 0 N N N N N N 17.383 31.993 13.423 -2.099 1.502 1.218 HG23 B2I 18 B2I HD11 HD11 H 0 0 N N N N N N 13.415 35.712 12.532 -3.482 -0.549 -0.375 HD11 B2I 19 B2I HD12 HD12 H 0 0 N N N N N N 13.829 34.299 11.503 -2.479 -1.370 -1.596 HD12 B2I 20 B2I HD13 HD13 H 0 0 N N N N N N 12.955 34.055 13.053 -3.113 -2.282 -0.205 HD13 B2I 21 B2I HO1 HO1 H 0 1 N N N Y N Y 14.921 29.232 12.730 2.307 -2.184 0.439 HO1 B2I 22 B2I HO2 HO2 H 0 1 N N N Y N Y 13.888 29.080 14.954 2.925 -0.833 -1.261 HO2 B2I 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 B2I N CA SING N N 1 B2I N H SING N N 2 B2I N H2 SING N N 3 B2I CA CB SING N N 4 B2I CA B SING N N 5 B2I CA HA SING N N 6 B2I CB CG1 SING N N 7 B2I CB CG2 SING N N 8 B2I CB HB SING N N 9 B2I CG1 CD1 SING N N 10 B2I CG1 HG11 SING N N 11 B2I CG1 HG12 SING N N 12 B2I CG2 HG21 SING N N 13 B2I CG2 HG22 SING N N 14 B2I CG2 HG23 SING N N 15 B2I CD1 HD11 SING N N 16 B2I CD1 HD12 SING N N 17 B2I CD1 HD13 SING N N 18 B2I B O1 SING N N 19 B2I B O2 SING N N 20 B2I O1 HO1 SING N N 21 B2I O2 HO2 SING N N 22 # 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 B2I SMILES ACDLabs 12.01 "OB(O)C(N)C(C)CC" B2I SMILES_CANONICAL CACTVS 3.370 "CC[C@@H](C)[C@H](N)B(O)O" B2I SMILES CACTVS 3.370 "CC[CH](C)[CH](N)B(O)O" B2I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "B([C@H]([C@H](C)CC)N)(O)O" B2I SMILES "OpenEye OEToolkits" 1.7.0 "B(C(C(C)CC)N)(O)O" B2I InChI InChI 1.03 "InChI=1S/C5H14BNO2/c1-3-4(2)5(7)6(8)9/h4-5,8-9H,3,7H2,1-2H3/t4-,5+/m1/s1" B2I InChIKey InChI 1.03 LCXREPGPURBYPC-UHNVWZDZSA-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 B2I "SYSTEMATIC NAME" ACDLabs 12.01 "[(1R,2R)-1-amino-2-methylbutyl]boronic acid" B2I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(1R,2R)-1-azanyl-2-methyl-butyl]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 B2I "Create component" 1999-07-08 EBI B2I "Modify descriptor" 2011-06-04 RCSB B2I "Modify backbone" 2023-11-03 PDBE #