data_2BH
# 
_chem_comp.id                                    2BH 
_chem_comp.name                                  [(1E,5S)-5-AMINO-5-CARBOXYPENT-1-ENYL](TRIHYDROXY)BORATE(1-) 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H13 B N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID" 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2004-06-15 
_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                        189.982 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2BH 
_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        1T4P 
_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 
2BH NP1  NP1  N 0  1 N N N 5.781  49.222 -2.094 2.959  1.792  0.198  NP1  2BH 1  
2BH C02  C02  C 0  1 N N S 4.924  49.270 -3.346 2.620  0.394  0.497  C02  2BH 2  
2BH C03  C03  C 0  1 N N N 3.872  50.342 -3.209 3.692  -0.511 -0.052 C03  2BH 3  
2BH O04  O04  O 0  1 N N N 3.022  50.648 -4.020 3.826  -1.759 0.425  O04  2BH 4  
2BH O05  O05  O 0  1 N N N 4.026  50.928 -2.004 4.432  -0.114 -0.921 O05  2BH 5  
2BH C06  C06  C 0  1 N N N 4.330  47.868 -3.497 1.278  0.045  -0.149 C06  2BH 6  
2BH C07  C07  C 0  1 N N N 3.487  47.413 -2.295 0.169  0.878  0.498  C07  2BH 7  
2BH C08  C08  C 0  1 N N N 2.927  46.007 -2.448 -1.153 0.534  -0.139 C08  2BH 8  
2BH C09  C09  C 0  1 N N N 1.623  45.660 -2.169 -2.158 0.145  0.607  C09  2BH 9  
2BH B    B    B -1 1 N N N 1.109  44.234 -2.284 -3.523 -0.210 -0.050 B    2BH 10 
2BH O11  O11  O 0  1 N N N -0.270 44.074 -1.993 -3.434 -0.042 -1.404 O11  2BH 11 
2BH O12  O12  O 0  1 N N N 1.836  43.367 -1.418 -3.838 -1.510 0.229  O12  2BH 12 
2BH O13  O13  O 0  1 N N N 1.255  43.584 -3.499 -4.496 0.612  0.448  O13  2BH 13 
2BH HP12 2HP1 H 0  0 N N N 6.492  48.497 -2.186 2.170  2.350  0.489  HP12 2BH 14 
2BH HP11 1HP1 H 0  0 N N N 5.219  49.101 -1.250 3.013  1.868  -0.807 HP11 2BH 15 
2BH H02  H02  H 0  1 N N N 5.506  49.535 -4.259 2.549  0.261  1.577  H02  2BH 16 
2BH H04  H04  H 0  1 N N N 2.359  51.323 -3.933 4.514  -2.340 0.072  H04  2BH 17 
2BH H061 1H06 H 0  0 N N N 3.739  47.792 -4.439 1.320  0.263  -1.216 H061 2BH 18 
2BH H062 2H06 H 0  0 N N N 5.131  47.124 -3.716 1.069  -1.015 -0.002 H062 2BH 19 
2BH H071 1H07 H 0  0 N N N 4.066  47.506 -1.347 0.126  0.660  1.565  H071 2BH 20 
2BH H072 2H07 H 0  0 N N N 2.670  48.143 -2.085 0.378  1.937  0.351  H072 2BH 21 
2BH H08  H08  H 0  1 N N N 3.528  45.150 -2.797 -1.273 0.607  -1.210 H08  2BH 22 
2BH H09  H09  H 0  1 N N N 0.998  46.513 -1.857 -2.039 0.072  1.678  H09  2BH 23 
2BH H11  H11  H 0  1 N N N -0.591 43.182 -2.064 -3.211 0.886  -1.556 H11  2BH 24 
2BH H12  H12  H 0  1 N N N 1.514  42.475 -1.489 -3.891 -1.585 1.192  H12  2BH 25 
2BH H13  H13  H 0  1 N N N 0.933  42.692 -3.570 -5.323 0.359  0.016  H13  2BH 26 
# 
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 
2BH NP1 C02  SING N N 1  
2BH NP1 HP12 SING N N 2  
2BH NP1 HP11 SING N N 3  
2BH C02 C03  SING N N 4  
2BH C02 C06  SING N N 5  
2BH C02 H02  SING N N 6  
2BH C03 O04  SING N N 7  
2BH C03 O05  DOUB N N 8  
2BH O04 H04  SING N N 9  
2BH C06 C07  SING N N 10 
2BH C06 H061 SING N N 11 
2BH C06 H062 SING N N 12 
2BH C07 C08  SING N N 13 
2BH C07 H071 SING N N 14 
2BH C07 H072 SING N N 15 
2BH C08 C09  DOUB N E 16 
2BH C08 H08  SING N N 17 
2BH C09 B    SING N N 18 
2BH C09 H09  SING N N 19 
2BH B   O11  SING N N 20 
2BH B   O12  SING N N 21 
2BH B   O13  SING N N 22 
2BH O11 H11  SING N N 23 
2BH O12 H12  SING N N 24 
2BH O13 H13  SING N N 25 
# 
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 
2BH SMILES           ACDLabs              10.04 O=C(O)C(N)CC/C=C/[B-](O)(O)O                                                                              
2BH InChI            InChI                1.02b InChI=1/C6H13BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h2,4-5,11-13H,1,3,8H2,(H,9,10)/q-1/b4-2+/t5-/m0/s1/f/h9H 
2BH InChIKey         InChI                1.02b CCCYGXMAMSUXAV-QFGAYQAPDN                                                                                 
2BH SMILES_CANONICAL CACTVS               3.341 N[C@@H](CC\C=C\[B-](O)(O)O)C(O)=O                                                                         
2BH SMILES           CACTVS               3.341 N[CH](CCC=C[B-](O)(O)O)C(O)=O                                                                             
2BH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [B-](\C=C\CC[C@@H](C(=O)O)N)(O)(O)O                                                                       
2BH SMILES           "OpenEye OEToolkits" 1.5.0 [B-](C=CCCC(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 
2BH "SYSTEMATIC NAME" ACDLabs              10.04 [(1E,5S)-5-amino-5-carboxypent-1-en-1-yl](trihydroxy)borate(1-) 
2BH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(E,5S)-5-amino-6-hydroxy-6-oxo-hex-1-enyl]-trihydroxy-boron    
# 
