data_BPR # _chem_comp.id BPR _chem_comp.name "(2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-L-PROLINAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H17 B N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-08-19 _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 212.054 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BPR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2AJD _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.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 BPR N N N 0 1 N N N -5.980 19.550 6.442 -2.897 0.269 1.069 N BPR 1 BPR CA CA C 0 1 N N S -6.975 19.326 5.364 -1.860 -0.417 0.256 CA BPR 2 BPR C C C 0 1 N N N -6.472 18.375 4.277 -0.488 0.094 0.614 C BPR 3 BPR O O O 0 1 N N N -5.278 18.138 4.151 -0.369 1.138 1.219 O BPR 4 BPR CB CB C 0 1 N N N -7.303 20.679 4.765 -2.205 -0.055 -1.205 CB BPR 5 BPR CG CG C 0 1 N N N -6.107 21.530 5.200 -3.709 0.287 -1.188 CG BPR 6 BPR CD CD C 0 1 N N N -5.647 20.981 6.540 -4.147 0.103 0.281 CD BPR 7 BPR O1 O1 O 0 1 N N N -7.913 18.359 0.599 1.338 1.802 -0.920 O1 BPR 8 BPR N1 N1 N 0 1 N N N -7.395 17.795 3.498 0.606 -0.610 0.262 N1 BPR 9 BPR C1 C1 C 0 1 N N N -8.846 17.809 3.773 0.606 -1.891 -0.473 C1 BPR 10 BPR C2 C2 C 0 1 N N R -7.050 16.867 2.419 1.999 -0.232 0.542 C2 BPR 11 BPR C3 C3 C 0 1 N N N -8.310 16.026 2.303 2.902 -1.348 -0.022 C3 BPR 12 BPR C4 C4 C 0 1 N N N -9.402 17.016 2.636 1.946 -2.568 -0.091 C4 BPR 13 BPR O2 O2 O 0 1 N N N -5.582 18.530 1.200 3.631 1.696 -0.036 O2 BPR 14 BPR B B B 0 1 N N N -6.720 17.576 1.053 2.333 1.132 -0.160 B BPR 15 BPR HN HN H 0 1 N N N -5.150 19.032 6.236 -3.013 -0.272 1.913 HN BPR 16 BPR HA HA H 0 1 N N N -7.866 18.846 5.796 -1.914 -1.496 0.403 HA BPR 17 BPR HB1 1HB H 0 1 N N N -8.270 21.082 5.100 -1.624 0.808 -1.528 HB1 BPR 18 BPR HB2 2HB H 0 1 N N N -7.396 20.631 3.670 -2.017 -0.906 -1.860 HB2 BPR 19 BPR HG1 1HG H 0 1 N N N -6.386 22.591 5.282 -3.866 1.318 -1.504 HG1 BPR 20 BPR HG2 2HG H 0 1 N N N -5.297 21.462 4.459 -4.260 -0.396 -1.836 HG2 BPR 21 BPR HD1 1HD H 0 1 N N N -4.580 21.163 6.738 -4.876 0.864 0.558 HD1 BPR 22 BPR HD2 2HD H 0 1 N N N -6.170 21.464 7.379 -4.560 -0.894 0.432 HD2 BPR 23 BPR HO1 HO1 H 0 1 N N N -8.484 18.525 1.340 1.745 2.610 -1.262 HO1 BPR 24 BPR H11 1H1 H 0 1 N N N -9.265 18.824 3.841 0.563 -1.714 -1.547 H11 BPR 25 BPR H12 2H1 H 0 1 N N N -9.082 17.351 4.745 -0.235 -2.509 -0.156 H12 BPR 26 BPR H2 H2 H 0 1 N N N -6.135 16.299 2.641 2.149 -0.141 1.618 H2 BPR 27 BPR H31 1H3 H 0 1 N N N -8.306 15.146 2.963 3.264 -1.086 -1.017 H31 BPR 28 BPR H32 2H3 H 0 1 N N N -8.431 15.609 1.292 3.735 -1.548 0.652 H32 BPR 29 BPR H41 1H4 H 0 1 N N N -9.670 17.648 1.777 2.263 -3.270 -0.862 H41 BPR 30 BPR H42 2H4 H 0 1 N N N -10.331 16.503 2.925 1.872 -3.061 0.878 H42 BPR 31 BPR HO2 HO2 H 0 1 N N N -5.225 18.733 0.343 3.625 2.523 -0.536 HO2 BPR 32 # 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 BPR N CA SING N N 1 BPR N CD SING N N 2 BPR N HN SING N N 3 BPR CA C SING N N 4 BPR CA CB SING N N 5 BPR CA HA SING N N 6 BPR C O DOUB N N 7 BPR C N1 SING N N 8 BPR CB CG SING N N 9 BPR CB HB1 SING N N 10 BPR CB HB2 SING N N 11 BPR CG CD SING N N 12 BPR CG HG1 SING N N 13 BPR CG HG2 SING N N 14 BPR CD HD1 SING N N 15 BPR CD HD2 SING N N 16 BPR O1 B SING N N 17 BPR O1 HO1 SING N N 18 BPR N1 C1 SING N N 19 BPR N1 C2 SING N N 20 BPR C1 C4 SING N N 21 BPR C1 H11 SING N N 22 BPR C1 H12 SING N N 23 BPR C2 C3 SING N N 24 BPR C2 B SING N N 25 BPR C2 H2 SING N N 26 BPR C3 C4 SING N N 27 BPR C3 H31 SING N N 28 BPR C3 H32 SING N N 29 BPR C4 H41 SING N N 30 BPR C4 H42 SING N N 31 BPR O2 B SING N N 32 BPR O2 HO2 SING N N 33 # 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 BPR SMILES ACDLabs 10.04 "O=C(N1C(B(O)O)CCC1)C2NCCC2" BPR SMILES_CANONICAL CACTVS 3.341 "OB(O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2" BPR SMILES CACTVS 3.341 "OB(O)[CH]1CCCN1C(=O)[CH]2CCCN2" BPR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B([C@@H]1CCCN1C(=O)[C@@H]2CCCN2)(O)O" BPR SMILES "OpenEye OEToolkits" 1.5.0 "B(C1CCCN1C(=O)C2CCCN2)(O)O" BPR InChI InChI 1.03 "InChI=1S/C9H17BN2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11,14-15H,1-6H2/t7-,8-/m0/s1" BPR InChIKey InChI 1.03 XSBZZZGVAIXJLD-YUMQZZPRSA-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 BPR "SYSTEMATIC NAME" ACDLabs 10.04 "[(2R)-1-L-prolylpyrrolidin-2-yl]boronic acid" BPR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-1-[(2S)-pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]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 BPR "Create component" 2005-08-19 RCSB BPR "Modify descriptor" 2011-06-04 RCSB #