data_0A2
# 
_chem_comp.id                                    0A2 
_chem_comp.name                                  "[(1R)-1,5-diaminopentyl][bis(ethanolato)]hydroxyborate(1-)" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H24 B N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2007-11-09 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        219.109 
_chem_comp.one_letter_code                       K 
_chem_comp.three_letter_code                     0A2 
_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        1BTX 
_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 
0A2 C01  C01  C 0  1 N N N 27.947 10.639 23.299 -2.858 0.017  1.066  C01  0A2 1  
0A2 C02  C02  C 0  1 N N N 29.284 10.040 22.838 -4.375 0.194  1.159  C02  0A2 2  
0A2 N03  N03  N 0  1 N N N 27.389 12.206 20.179 -1.287 -2.670 -0.099 N03  0A2 3  
0A2 C04  C04  C 0  1 N N R 28.573 12.948 20.614 -0.526 -1.467 0.264  C04  0A2 4  
0A2 C05  C05  C 0  1 N N N 28.607 14.267 19.867 0.940  -1.651 -0.132 C05  0A2 5  
0A2 C06  C06  C 0  1 N N N 29.049 14.010 18.444 1.756  -0.454 0.359  C06  0A2 6  
0A2 C07  C07  C 0  1 N N N 28.987 15.276 17.649 3.241  -0.701 0.083  C07  0A2 7  
0A2 C08  C08  C 0  1 N N N 29.510 14.919 16.288 4.057  0.497  0.575  C08  0A2 8  
0A2 N09  N09  N 0  1 N N N 29.396 16.040 15.389 5.482  0.260  0.309  N09  0A2 9  
0A2 B10  B10  B -1 1 N N N 28.251 13.124 22.213 -1.130 -0.203 -0.503 B10  0A2 10 
0A2 O11  O11  O 0  1 N N N 27.610 11.973 22.874 -2.481 -0.151 -0.301 O11  0A2 11 
0A2 O12  O12  O 0  1 N N N 29.299 13.735 23.093 -0.553 0.939  -0.023 O12  0A2 12 
0A2 C18  C18  C 0  1 N N N 29.686 13.394 24.454 -1.026 2.135  -0.647 C18  0A2 13 
0A2 C19  C19  C 0  1 N N N 28.673 13.275 25.572 -0.316 3.345  -0.035 C19  0A2 14 
0A2 OXT  OXT  O 0  1 N Y N 27.111 14.149 22.336 -0.873 -0.317 -1.841 OXT  0A2 15 
0A2 H011 1H01 H 0  0 N N N 27.157 9.978  22.913 -2.364 0.899  1.474  H011 0A2 16 
0A2 H012 2H01 H 0  0 N N N 28.041 10.714 24.392 -2.560 -0.863 1.637  H012 0A2 17 
0A2 H021 1H02 H 0  0 N N N 29.266 9.897  21.748 -4.674 1.074  0.589  H021 0A2 18 
0A2 H022 2H02 H 0  0 N N N 30.103 10.724 23.104 -4.869 -0.688 0.751  H022 0A2 19 
0A2 H023 3H02 H 0  0 N N N 29.441 9.070  23.332 -4.663 0.322  2.203  H023 0A2 20 
0A2 H031 1H03 H 0  0 N N N 26.794 12.037 20.965 -2.256 -2.579 0.166  H031 0A2 21 
0A2 H032 2H03 H 0  0 N N N 26.893 12.741 19.495 -1.199 -2.870 -1.084 H032 0A2 22 
0A2 H04  H04  H 0  1 N N N 29.551 12.480 20.430 -0.594 -1.305 1.340  H04  0A2 23 
0A2 H051 1H05 H 0  0 N N N 27.604 14.719 19.868 1.327  -2.565 0.320  H051 0A2 24 
0A2 H052 2H05 H 0  0 N N N 29.310 14.956 20.358 1.017  -1.722 -1.217 H052 0A2 25 
0A2 H061 1H06 H 0  0 N N N 30.083 13.634 18.448 1.433  0.445  -0.165 H061 0A2 26 
0A2 H062 2H06 H 0  0 N N N 28.380 13.265 17.988 1.603  -0.326 1.431  H062 0A2 27 
0A2 H071 1H07 H 0  0 N N N 27.954 15.648 17.586 3.563  -1.600 0.607  H071 0A2 28 
0A2 H072 2H07 H 0  0 N N N 29.578 16.078 18.115 3.394  -0.829 -0.989 H072 0A2 29 
0A2 H081 1H08 H 0  0 N N N 30.569 14.633 16.373 3.734  1.396  0.051  H081 0A2 30 
0A2 H082 2H08 H 0  0 N N N 28.918 14.083 15.889 3.903  0.625  1.646  H082 0A2 31 
0A2 H091 1H09 H 0  0 N N N 29.370 16.889 15.916 5.641  0.074  -0.670 H091 0A2 32 
0A2 H092 2H09 H 0  0 N N N 30.184 16.055 14.773 6.042  1.037  0.625  H092 0A2 33 
0A2 HXT  HXT  H 0  1 N Y N 26.972 14.360 23.252 0.068  -0.359 -2.058 HXT  0A2 34 
0A2 H181 1H18 H 0  0 N N N 30.163 12.405 24.384 -0.818 2.094  -1.716 H181 0A2 35 
0A2 H182 2H18 H 0  0 N N N 30.277 14.270 24.760 -2.101 2.227  -0.488 H182 0A2 36 
0A2 H191 1H19 H 0  0 N N N 29.196 13.246 26.539 -0.677 4.257  -0.511 H191 0A2 37 
0A2 H192 2H19 H 0  0 N N N 27.996 14.142 25.547 -0.523 3.385  1.034  H192 0A2 38 
0A2 H193 3H19 H 0  0 N N N 28.091 12.351 25.442 0.759  3.253  -0.193 H193 0A2 39 
# 
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 
0A2 C01 C02  SING N N 1  
0A2 C01 O11  SING N N 2  
0A2 C01 H011 SING N N 3  
0A2 C01 H012 SING N N 4  
0A2 C02 H021 SING N N 5  
0A2 C02 H022 SING N N 6  
0A2 C02 H023 SING N N 7  
0A2 N03 C04  SING N N 8  
0A2 N03 H031 SING N N 9  
0A2 N03 H032 SING N N 10 
0A2 C04 C05  SING N N 11 
0A2 C04 B10  SING N N 12 
0A2 C04 H04  SING N N 13 
0A2 C05 C06  SING N N 14 
0A2 C05 H051 SING N N 15 
0A2 C05 H052 SING N N 16 
0A2 C06 C07  SING N N 17 
0A2 C06 H061 SING N N 18 
0A2 C06 H062 SING N N 19 
0A2 C07 C08  SING N N 20 
0A2 C07 H071 SING N N 21 
0A2 C07 H072 SING N N 22 
0A2 C08 N09  SING N N 23 
0A2 C08 H081 SING N N 24 
0A2 C08 H082 SING N N 25 
0A2 N09 H091 SING N N 26 
0A2 N09 H092 SING N N 27 
0A2 B10 O11  SING N N 28 
0A2 B10 O12  SING N N 29 
0A2 B10 OXT  SING N N 30 
0A2 O12 C18  SING N N 31 
0A2 C18 C19  SING N N 32 
0A2 C18 H181 SING N N 33 
0A2 C18 H182 SING N N 34 
0A2 C19 H191 SING N N 35 
0A2 C19 H192 SING N N 36 
0A2 C19 H193 SING N N 37 
0A2 OXT HXT  SING N N 38 
# 
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 
0A2 SMILES           ACDLabs              10.04 "O[B-](OCC)(OCC)C(N)CCCCN"                                                                       
0A2 InChI            InChI                1.02b "InChI=1/C9H24BN2O3/c1-3-14-10(13,15-4-2)9(12)7-5-6-8-11/h9,13H,3-8,11-12H2,1-2H3/q-1/t9-/m0/s1" 
0A2 InChIKey         InChI                1.02b PXBXSVLNVFCWMU-VIFPVBQEBA                                                                        
0A2 SMILES_CANONICAL CACTVS               3.341 "CCO[B-](O)(OCC)[C@@H](N)CCCCN"                                                                  
0A2 SMILES           CACTVS               3.341 "CCO[B-](O)(OCC)[CH](N)CCCCN"                                                                    
0A2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[B-]([C@H](CCCCN)N)(O)(OCC)OCC"                                                                 
0A2 SMILES           "OpenEye OEToolkits" 1.5.0 "[B-](C(CCCCN)N)(O)(OCC)OCC"                                                                     
# 
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 
0A2 "SYSTEMATIC NAME" ACDLabs              10.04 "[(1R)-1,5-diaminopentyl][bis(ethanolato)]hydroxyborate(1-)" 
0A2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R)-1,5-diaminopentyl]-diethoxy-hydroxy-boron"            
# 
