data_BIX
# 
_chem_comp.id                                    BIX 
_chem_comp.name                                  "(2S)-2-{[(S)-[(3S)-3-amino-3-carboxypropyl](hydroxy)phosphoryl]methyl}pentanedioic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H18 N 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                        311.226 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BIX 
_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        3BI0 
_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 
BIX C2  C2  C 0 1 N N S 20.653 46.680 44.262 -4.603 -0.721 -0.586 C2  BIX 1  
BIX C5  C5  C 0 1 N N N 18.811 44.950 44.687 -2.115 -0.503 -0.663 C5  BIX 2  
BIX C3  C3  C 0 1 N N N 20.404 47.084 45.685 -5.827 -0.516 0.268  C3  BIX 3  
BIX C4  C4  C 0 1 N N N 19.502 45.829 43.673 -3.373 -0.184 0.147  C4  BIX 4  
BIX C1  C1  C 0 1 N N N 16.382 45.116 42.937 0.859  -0.371 -0.678 C1  BIX 5  
BIX O1  O1  O 0 1 N N N 20.988 46.478 46.596 -6.095 -1.367 1.272  O1  BIX 6  
BIX OE2 OE2 O 0 1 N N N 13.080 47.129 39.581 6.931  -0.920 0.561  OE2 BIX 7  
BIX CD  CD  C 0 1 N N N 13.921 47.683 40.326 5.747  -1.064 -0.055 CD  BIX 8  
BIX OE1 OE1 O 0 1 N N N 13.888 48.915 40.537 5.656  -1.774 -1.029 OE1 BIX 9  
BIX CG  CG  C 0 1 N N N 15.022 46.898 41.068 4.533  -0.341 0.467  CG  BIX 10 
BIX CB  CB  C 0 1 N N N 14.773 45.395 40.922 3.324  -0.675 -0.410 CB  BIX 11 
BIX CA  CA  C 0 1 N N S 15.958 44.571 41.514 2.091  0.059  0.121  CA  BIX 12 
BIX C   C   C 0 1 N N N 17.089 44.632 40.499 2.290  1.546  -0.025 C   BIX 13 
BIX OC  OC  O 0 1 N N N 17.092 43.853 39.485 3.317  2.149  0.594  OC  BIX 14 
BIX O   O   O 0 1 N N N 17.972 45.482 40.652 1.525  2.194  -0.698 O   BIX 15 
BIX P6  P6  P 0 1 N N S 17.582 43.997 43.787 -0.650 0.138  0.211  P6  BIX 16 
BIX O61 O61 O 0 1 N N N 18.285 43.117 42.695 -0.720 1.745  0.271  O61 BIX 17 
BIX O6  O6  O 0 1 N N N 16.777 43.220 44.773 -0.619 -0.407 1.587  O6  BIX 18 
BIX N   N   N 0 1 N N N 21.866 45.866 44.310 -4.767 -0.004 -1.857 N   BIX 19 
BIX O3  O3  O 0 1 N N N 19.635 47.972 45.951 -6.567 0.414  0.050  O3  BIX 20 
BIX H2  H2  H 0 1 N N N 20.738 47.571 43.623 -4.472 -1.785 -0.784 H2  BIX 21 
BIX H5  H5  H 0 1 N N N 19.536 44.281 45.173 -2.024 -1.583 -0.782 H5  BIX 22 
BIX H5A H5A H 0 1 N N N 18.342 45.553 45.479 -2.187 -0.034 -1.645 H5A BIX 23 
BIX H4  H4  H 0 1 N N N 18.753 46.515 43.251 -3.464 0.896  0.266  H4  BIX 24 
BIX H4A H4A H 0 1 N N N 19.947 45.163 42.920 -3.301 -0.652 1.129  H4A BIX 25 
BIX H1  H1  H 0 1 N N N 16.854 46.101 42.808 0.879  0.102  -1.660 H1  BIX 26 
BIX H1A H1A H 0 1 N N N 15.477 45.177 43.559 0.862  -1.455 -0.796 H1A BIX 27 
BIX HG  HG  H 0 1 N N N 16.003 47.149 40.637 4.336  -0.655 1.492  HG  BIX 28 
BIX HGA HGA H 0 1 N N N 15.006 47.168 42.134 4.712  0.734  0.444  HGA BIX 29 
BIX HB  HB  H 0 1 N N N 13.851 45.132 41.460 3.521  -0.361 -1.435 HB  BIX 30 
BIX HBA HBA H 0 1 N N N 14.680 45.157 39.852 3.145  -1.750 -0.387 HBA BIX 31 
BIX HA  HA  H 0 1 N N N 15.669 43.523 41.683 1.946  -0.187 1.173  HA  BIX 32 
BIX HN  HN  H 0 1 N N N 22.180 45.680 43.379 -5.535 -0.384 -2.391 HN  BIX 33 
BIX HNA HNA H 0 1 N N N 22.578 46.359 44.810 -4.891 0.985  -1.701 HNA BIX 34 
BIX H15 H15 H 0 1 N N N 12.475 47.780 39.246 7.681  -1.403 0.190  H15 BIX 35 
BIX H16 H16 H 0 1 N N N 20.720 46.833 47.436 -6.892 -1.194 1.792  H16 BIX 36 
BIX H17 H17 H 0 1 N N N 17.841 44.051 38.935 3.404  3.104  0.471  H17 BIX 37 
BIX H18 H18 H 0 1 N N N 18.427 43.636 41.912 -0.744 2.170  -0.597 H18 BIX 38 
# 
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 
BIX C2  C3  SING N N 1  
BIX C2  C4  SING N N 2  
BIX C2  N   SING N N 3  
BIX C2  H2  SING N N 4  
BIX C5  C4  SING N N 5  
BIX C5  P6  SING N N 6  
BIX C5  H5  SING N N 7  
BIX C5  H5A SING N N 8  
BIX C3  O1  SING N N 9  
BIX C3  O3  DOUB N N 10 
BIX C4  H4  SING N N 11 
BIX C4  H4A SING N N 12 
BIX C1  CA  SING N N 13 
BIX C1  P6  SING N N 14 
BIX C1  H1  SING N N 15 
BIX C1  H1A SING N N 16 
BIX OE2 CD  SING N N 17 
BIX CD  OE1 DOUB N N 18 
BIX CD  CG  SING N N 19 
BIX CG  CB  SING N N 20 
BIX CG  HG  SING N N 21 
BIX CG  HGA SING N N 22 
BIX CB  CA  SING N N 23 
BIX CB  HB  SING N N 24 
BIX CB  HBA SING N N 25 
BIX CA  C   SING N N 26 
BIX CA  HA  SING N N 27 
BIX C   OC  SING N N 28 
BIX C   O   DOUB N N 29 
BIX P6  O61 SING N N 30 
BIX P6  O6  DOUB N N 31 
BIX N   HN  SING N N 32 
BIX N   HNA SING N N 33 
BIX OE2 H15 SING N N 34 
BIX O1  H16 SING N N 35 
BIX OC  H17 SING N N 36 
BIX O61 H18 SING N N 37 
# 
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 
BIX SMILES           ACDLabs              10.04 O=C(O)CCC(C(=O)O)CP(=O)(O)CCC(C(=O)O)N                                                                                                                  
BIX InChI            InChI                1.02b InChI=1/C10H18NO8P/c11-7(10(16)17)3-4-20(18,19)5-6(9(14)15)1-2-8(12)13/h6-7H,1-5,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-,7+/m1/s1/f/h12,14,16,18H 
BIX InChIKey         InChI                1.02b YLHAQDFYEKJARV-WRJMVLHXDD                                                                                                                               
BIX SMILES_CANONICAL CACTVS               3.341 N[C@@H](CC[P@@](O)(=O)C[C@@H](CCC(O)=O)C(O)=O)C(O)=O                                                                                                    
BIX SMILES           CACTVS               3.341 N[CH](CC[P](O)(=O)C[CH](CCC(O)=O)C(O)=O)C(O)=O                                                                                                          
BIX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC(=O)O)[C@H](C[P@](=O)(CC[C@@H](C(=O)O)N)O)C(=O)O                                                                                                    
BIX SMILES           "OpenEye OEToolkits" 1.5.0 C(CC(=O)O)C(CP(=O)(CCC(C(=O)O)N)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 
BIX "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-{[(S)-[(3S)-3-amino-3-carboxypropyl](hydroxy)phosphoryl]methyl}pentanedioic acid"   
BIX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[[(3S)-3-amino-4-hydroxy-4-oxo-butyl]-hydroxy-phosphoryl]methyl]pentanedioic acid" 
# 
