data_BHX
# 
_chem_comp.id                                    BHX 
_chem_comp.name                                  "(2S)-2-{[(S)-(2-carboxyethyl)(hydroxy)phosphoryl]methyl}pentanedioic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H15 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-30 
_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                        282.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BHX 
_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        3BHX 
_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 
BHX O3  O3  O 0 1 N N N 19.691 46.965 46.216 5.196  -1.530 0.997  O3  BHX 1  
BHX C2  C2  C 0 1 N N N 19.882 46.911 44.988 5.280  -0.715 0.110  C2  BHX 2  
BHX O2  O2  O 0 1 N N N 20.465 47.873 44.447 6.478  -0.412 -0.413 O2  BHX 3  
BHX C4  C4  C 0 1 N N N 19.397 45.767 44.059 4.037  -0.043 -0.415 C4  BHX 4  
BHX C5  C5  C 0 1 N N N 18.677 44.751 44.852 2.815  -0.568 0.341  C5  BHX 5  
BHX P6  P6  P 0 1 N N S 17.514 43.858 43.840 1.312  0.245  -0.293 P6  BHX 6  
BHX O61 O61 O 0 1 N N N 18.236 42.943 42.800 1.373  1.819  0.037  O61 BHX 7  
BHX O6  O6  O 0 1 N N N 16.707 43.067 44.786 1.227  0.051  -1.758 O6  BHX 8  
BHX C1  C1  C 0 1 N N N 16.317 44.920 42.999 -0.156 -0.486 0.502  C1  BHX 9  
BHX CA  CA  C 0 1 N N S 15.901 44.415 41.580 -1.422 0.107  -0.120 CA  BHX 10 
BHX C   C   C 0 1 N N N 17.072 44.511 40.597 -1.622 1.511  0.391  C   BHX 11 
BHX O   O   O 0 1 N N N 17.983 45.372 40.724 -0.833 1.988  1.172  O   BHX 12 
BHX OC  OC  O 0 1 N N N 17.094 43.696 39.581 -2.676 2.232  -0.022 OC  BHX 13 
BHX CB  CB  C 0 1 N N N 14.672 45.184 40.965 -2.629 -0.751 0.263  CB  BHX 14 
BHX CG  CG  C 0 1 N N N 14.982 46.689 41.034 -3.874 -0.231 -0.459 CG  BHX 15 
BHX CD  CD  C 0 1 N N N 13.908 47.500 40.357 -5.063 -1.077 -0.082 CD  BHX 16 
BHX OE2 OE2 O 0 1 N N N 13.130 46.954 39.533 -6.272 -0.804 -0.599 OE2 BHX 17 
BHX OE1 OE1 O 0 1 N N N 13.903 48.733 40.589 -4.929 -2.001 0.685  OE1 BHX 18 
BHX H4  H4  H 0 1 N N N 18.722 46.179 43.295 4.118  1.035  -0.271 H4  BHX 19 
BHX H4A H4A H 0 1 N N N 20.266 45.300 43.573 3.928  -0.260 -1.478 H4A BHX 20 
BHX H5  H5  H 0 1 N N N 19.406 44.041 45.270 2.734  -1.645 0.197  H5  BHX 21 
BHX H5A H5A H 0 1 N N N 18.125 45.259 45.656 2.924  -0.351 1.404  H5A BHX 22 
BHX H1  H1  H 0 1 N N N 15.411 44.968 43.621 -0.150 -1.566 0.353  H1  BHX 23 
BHX H1A H1A H 0 1 N N N 16.800 45.899 42.861 -0.139 -0.267 1.569  H1A BHX 24 
BHX HA  HA  H 0 1 N N N 15.601 43.367 41.729 -1.319 0.127  -1.205 HA  BHX 25 
BHX HB  HB  H 0 1 N N N 14.519 44.877 39.920 -2.446 -1.786 -0.028 HB  BHX 26 
BHX HBA HBA H 0 1 N N N 13.754 44.954 41.526 -2.786 -0.699 1.340  HBA BHX 27 
BHX HG  HG  H 0 1 N N N 15.044 46.991 42.090 -4.057 0.803  -0.168 HG  BHX 28 
BHX HGA HGA H 0 1 N N N 15.935 46.872 40.517 -3.718 -0.284 -1.536 HGA BHX 29 
BHX H12 H12 H 0 1 N N N 12.569 47.613 39.141 -7.004 -1.375 -0.327 H12 BHX 30 
BHX H13 H13 H 0 1 N N N 20.678 48.525 45.104 7.246  -0.872 -0.047 H13 BHX 31 
BHX H14 H14 H 0 1 N N N 18.383 43.430 41.997 1.430  2.021  0.981  H14 BHX 32 
BHX H15 H15 H 0 1 N N N 17.853 43.883 39.041 -2.763 3.127  0.333  H15 BHX 33 
# 
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 
BHX O3  C2  DOUB N N 1  
BHX C2  O2  SING N N 2  
BHX C2  C4  SING N N 3  
BHX C4  C5  SING N N 4  
BHX C4  H4  SING N N 5  
BHX C4  H4A SING N N 6  
BHX C5  P6  SING N N 7  
BHX C5  H5  SING N N 8  
BHX C5  H5A SING N N 9  
BHX P6  O61 SING N N 10 
BHX P6  O6  DOUB N N 11 
BHX P6  C1  SING N N 12 
BHX C1  CA  SING N N 13 
BHX C1  H1  SING N N 14 
BHX C1  H1A SING N N 15 
BHX CA  C   SING N N 16 
BHX CA  CB  SING N N 17 
BHX CA  HA  SING N N 18 
BHX C   O   DOUB N N 19 
BHX C   OC  SING N N 20 
BHX CB  CG  SING N N 21 
BHX CB  HB  SING N N 22 
BHX CB  HBA SING N N 23 
BHX CG  CD  SING N N 24 
BHX CG  HG  SING N N 25 
BHX CG  HGA SING N N 26 
BHX CD  OE2 SING N N 27 
BHX CD  OE1 DOUB N N 28 
BHX OE2 H12 SING N N 29 
BHX O2  H13 SING N N 30 
BHX O61 H14 SING N N 31 
BHX OC  H15 SING N N 32 
# 
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 
BHX SMILES           ACDLabs              10.04 O=C(O)CCC(C(=O)O)CP(=O)(O)CCC(=O)O                                                                                                      
BHX InChI            InChI                1.02b InChI=1/C9H15O8P/c10-7(11)2-1-6(9(14)15)5-18(16,17)4-3-8(12)13/h6H,1-5H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t6-/m1/s1/f/h10,12,14,16H 
BHX InChIKey         InChI                1.02b GZNKYXXCKRYSFH-JNMHCAHKDJ                                                                                                               
BHX SMILES_CANONICAL CACTVS               3.341 OC(=O)CC[C@H](C[P@](O)(=O)CCC(O)=O)C(O)=O                                                                                               
BHX SMILES           CACTVS               3.341 OC(=O)CC[CH](C[P](O)(=O)CCC(O)=O)C(O)=O                                                                                                 
BHX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC(=O)O)[C@H](C[P@](=O)(CCC(=O)O)O)C(=O)O                                                                                             
BHX SMILES           "OpenEye OEToolkits" 1.5.0 C(CC(=O)O)C(CP(=O)(CCC(=O)O)O)C(=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 
BHX "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-{[(S)-(2-carboxyethyl)(hydroxy)phosphoryl]methyl}pentanedioic acid" 
BHX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[(2-carboxyethyl-hydroxy-phosphoryl)methyl]pentanedioic acid"       
# 
