data_ABH
# 
_chem_comp.id                                    ABH 
_chem_comp.name                                  "2(S)-AMINO-6-BORONOHEXANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H15 B N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     1999-10-07 
_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                        191.998 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ABH 
_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        1D3V 
_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 
ABH N    N    N 0  1 N N N 65.472 9.849  30.913 2.766  1.809  0.144  N    ABH 1  
ABH CA   CA   C 0  1 N N S 65.562 10.076 29.441 2.673  0.384  0.486  CA   ABH 2  
ABH C    C    C 0  1 N N N 66.991 9.670  29.055 3.871  -0.345 -0.067 C    ABH 3  
ABH O    O    O 0  1 N N N 67.426 9.537  27.950 4.515  0.146  -0.964 O    ABH 4  
ABH OT   OT   O 0  1 N N N 67.730 9.463  30.146 4.221  -1.539 0.436  OT   ABH 5  
ABH CB   CB   C 0  1 N N N 65.300 11.571 29.111 1.396  -0.203 -0.118 CB   ABH 6  
ABH CG   CG   C 0  1 N N N 66.310 12.545 29.695 0.176  0.450  0.535  CG   ABH 7  
ABH CD   CD   C 0  1 N N N 65.953 14.009 29.451 -1.102 -0.136 -0.069 CD   ABH 8  
ABH CE   CE   C 0  1 N N N 67.134 14.957 29.683 -2.321 0.517  0.584  CE   ABH 9  
ABH B    B    B -1 1 N N N 66.814 16.500 29.836 -3.655 -0.095 -0.046 B    ABH 10 
ABH O2   O2   O 0  1 N N N 68.050 17.265 30.010 -3.686 -1.444 0.177  O2   ABH 11 
ABH O1   O1   O 0  1 N N N 66.031 16.732 31.027 -4.744 0.489  0.538  O1   ABH 12 
ABH O3   O3   O 0  1 N N N 66.083 17.078 28.733 -3.675 0.145  -1.391 O3   ABH 13 
ABH HN1  1HN  H 0  1 N N N 64.522 10.118 31.169 3.667  2.127  0.470  HN1  ABH 14 
ABH HN2  2HN  H 0  1 N N N 66.194 10.330 31.448 2.787  1.865  -0.863 HN2  ABH 15 
ABH HCA  HCA  H 0  1 N N N 64.803 9.485  28.876 2.648  0.271  1.570  HCA  ABH 16 
ABH HOT1 1HOT H 0  0 N N N 68.614 9.211  29.907 4.990  -2.006 0.081  HOT1 ABH 17 
ABH HCB1 1HCB H 0  0 N N N 65.221 11.713 28.007 1.379  -0.011 -1.191 HCB1 ABH 18 
ABH HCB2 2HCB H 0  0 N N N 64.267 11.857 29.418 1.370  -1.278 0.060  HCB2 ABH 19 
ABH HCG1 1HCG H 0  0 N N N 66.462 12.351 30.782 0.192  0.259  1.608  HCG1 ABH 20 
ABH HCG2 2HCG H 0  0 N N N 67.336 12.321 29.321 0.201  1.526  0.358  HCG2 ABH 21 
ABH HCD1 1HCD H 0  0 N N N 65.522 14.150 28.432 -1.118 0.055  -1.142 HCD1 ABH 22 
ABH HCD2 2HCD H 0  0 N N N 65.072 14.312 30.063 -1.127 -1.211 0.109  HCD2 ABH 23 
ABH HCE1 1HCE H 0  0 N N N 67.715 14.611 30.569 -2.305 0.326  1.657  HCE1 ABH 24 
ABH HCE2 2HCE H 0  0 N N N 67.885 14.815 28.871 -2.296 1.592  0.407  HCE2 ABH 25 
ABH HO2  HO2  H 0  1 N N N 67.858 18.190 30.101 -2.903 -1.816 -0.250 HO2  ABH 26 
ABH HO1  HO1  H 0  1 N N N 65.839 17.657 31.118 -4.683 1.437  0.358  HO1  ABH 27 
ABH HO3  HO3  H 0  1 N N N 65.891 18.003 28.824 -4.494 -0.240 -1.732 HO3  ABH 28 
# 
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 
ABH N  CA   SING N N 1  
ABH N  HN1  SING N N 2  
ABH N  HN2  SING N N 3  
ABH CA C    SING N N 4  
ABH CA CB   SING N N 5  
ABH CA HCA  SING N N 6  
ABH C  O    DOUB N N 7  
ABH C  OT   SING N N 8  
ABH OT HOT1 SING N N 9  
ABH CB CG   SING N N 10 
ABH CB HCB1 SING N N 11 
ABH CB HCB2 SING N N 12 
ABH CG CD   SING N N 13 
ABH CG HCG1 SING N N 14 
ABH CG HCG2 SING N N 15 
ABH CD CE   SING N N 16 
ABH CD HCD1 SING N N 17 
ABH CD HCD2 SING N N 18 
ABH CE B    SING N N 19 
ABH CE HCE1 SING N N 20 
ABH CE HCE2 SING N N 21 
ABH B  O2   SING N N 22 
ABH B  O1   SING N N 23 
ABH B  O3   SING N N 24 
ABH O2 HO2  SING N N 25 
ABH O1 HO1  SING N N 26 
ABH O3 HO3  SING N N 27 
# 
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 
ABH SMILES           ACDLabs              10.04 O=C(O)C(N)CCCC[B-](O)(O)O                                                                       
ABH InChI            InChI                1.02b InChI=1/C6H15BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h5,11-13H,1-4,8H2,(H,9,10)/q-1/t5-/m0/s1/f/h9H 
ABH InChIKey         InChI                1.02b BLVGFZFOWWBCCZ-RJFJIGAVDV                                                                       
ABH SMILES_CANONICAL CACTVS               3.341 N[C@@H](CCCC[B-](O)(O)O)C(O)=O                                                                  
ABH SMILES           CACTVS               3.341 N[CH](CCCC[B-](O)(O)O)C(O)=O                                                                    
ABH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [B-](CCCC[C@@H](C(=O)O)N)(O)(O)O                                                                
ABH SMILES           "OpenEye OEToolkits" 1.5.0 [B-](CCCCC(C(=O)O)N)(O)(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 
ABH "SYSTEMATIC NAME" ACDLabs              10.04 [(5S)-5-amino-5-carboxypentyl](trihydroxy)borate(1-)  
ABH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(5S)-5-amino-6-hydroxy-6-oxo-hexyl]-trihydroxy-boron 
# 
