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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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                1.02b XSBZZZGVAIXJLD-YUMQZZPRBI                                                                      
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                                                                     
# 
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" 
# 
