data_PAZ
# 
_chem_comp.id                                    PAZ 
_chem_comp.name                                  N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 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                     2007-12-05 
_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                        299.215 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PAZ 
_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        3BF3 
_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 
PAZ O8     O8   O 0 1 N N N -13.183 14.679 17.696 4.154  -1.010 -1.304 O8     PAZ 1  
PAZ P1     P1   P 0 1 N N N -14.591 14.142 17.890 3.167  -1.551 -0.153 P1     PAZ 2  
PAZ O6     O6   O 0 1 N N N -14.846 13.146 16.736 2.159  -2.455 -0.751 O6     PAZ 3  
PAZ O7     O7   O 0 1 N N N -15.666 15.198 18.139 4.020  -2.354 0.951  O7     PAZ 4  
PAZ O2     O2   O 0 1 N N N -14.419 13.395 19.340 2.423  -0.306 0.546  O2     PAZ 5  
PAZ C2     C2   C 0 1 N N N -14.779 13.864 20.662 1.505  0.541  -0.148 C2     PAZ 6  
PAZ C1     C1   C 0 1 N N N -14.937 12.612 21.560 0.985  1.619  0.806  C1     PAZ 7  
PAZ C4     C4   C 0 1 N N N -15.855 11.642 20.811 0.274  0.955  1.987  C4     PAZ 8  
PAZ C3     C3   C 0 1 N N N -15.571 12.920 22.920 2.159  2.454  1.321  C3     PAZ 9  
PAZ C5     C5   C 0 1 N N R -13.547 12.017 21.794 0.001  2.526  0.063  C5     PAZ 10 
PAZ "O5'"  O5*  O 0 1 N N N -12.744 12.908 22.569 0.695  3.245  -0.959 "O5'"  PAZ 11 
PAZ C6     C6   C 0 1 N N N -13.524 10.664 22.475 -1.083 1.686  -0.562 C6     PAZ 12 
PAZ "O6'"  O6*  O 0 1 N N N -13.797 9.575  21.761 -1.148 1.580  -1.768 "O6'"  PAZ 13 
PAZ N      N    N 0 1 N N N -13.248 10.579 23.720 -1.980 1.053  0.220  N      PAZ 14 
PAZ C8     C8   C 0 1 N N N -13.133 9.343  24.496 -2.973 0.159  -0.380 C8     PAZ 15 
PAZ C9     C9   C 0 1 N N N -13.945 9.514  25.789 -3.862 -0.427 0.719  C9     PAZ 16 
PAZ C      C    C 0 1 N N N -13.396 10.541 26.746 -4.884 -1.346 0.101  C      PAZ 17 
PAZ O      O    O 0 1 N N N -12.711 11.507 26.343 -4.900 -1.516 -1.095 O      PAZ 18 
PAZ OXT    OXT  O 0 1 N N N -13.702 10.384 27.958 -5.777 -1.977 0.880  OXT    PAZ 19 
PAZ HO8    HO8  H 0 1 N N N -13.011 14.791 16.768 4.841  -0.410 -0.984 HO8    PAZ 20 
PAZ HO7    HO7  H 0 1 N N N -15.687 15.417 19.063 4.496  -3.119 0.600  HO7    PAZ 21 
PAZ H2     H2   H 0 1 N N N -13.993 14.523 21.060 2.011  1.015  -0.989 H2     PAZ 22 
PAZ H2A    H2A  H 0 1 N N N -15.714 14.443 20.630 0.669  -0.053 -0.515 H2A    PAZ 23 
PAZ H4     H4   H 0 1 N N N -16.075 12.043 19.811 0.999  0.399  2.581  H4     PAZ 24 
PAZ H4A    H4A  H 0 1 N N N -15.356 10.667 20.713 -0.193 1.720  2.606  H4A    PAZ 25 
PAZ H4B    H4B  H 0 1 N N N -16.794 11.519 21.371 -0.490 0.272  1.614  H4B    PAZ 26 
PAZ H3     H3   H 0 1 N N N -14.783 12.994 23.684 2.615  2.991  0.490  H3     PAZ 27 
PAZ H3A    H3A  H 0 1 N N N -16.116 13.874 22.863 1.799  3.168  2.062  H3A    PAZ 28 
PAZ H3B    H3B  H 0 1 N N N -16.269 12.114 23.190 2.899  1.797  1.778  H3B    PAZ 29 
PAZ H5     H5   H 0 1 N N N -13.147 11.872 20.780 -0.444 3.230  0.765  H5     PAZ 30 
PAZ "HO5'" HO5* H 0 0 N N N -12.566 12.518 23.417 1.117  2.680  -1.620 "HO5'" PAZ 31 
PAZ HN     HN   H 0 1 N N N -13.096 11.437 24.210 -1.967 1.189  1.181  HN     PAZ 32 
PAZ H8     H8   H 0 1 N N N -13.528 8.497  23.914 -3.587 0.720  -1.085 H8     PAZ 33 
PAZ H8A    H8A  H 0 1 N N N -12.078 9.139  24.733 -2.464 -0.650 -0.905 H8A    PAZ 34 
PAZ H9     H9   H 0 1 N N N -14.962 9.826  25.508 -3.248 -0.988 1.423  H9     PAZ 35 
PAZ H9A    H9A  H 0 1 N N N -13.909 8.547  26.312 -4.371 0.382  1.244  H9A    PAZ 36 
PAZ HOXT   HOXT H 0 0 N N N -13.336 11.094 28.472 -6.413 -2.556 0.438  HOXT   PAZ 37 
# 
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 
PAZ O8    P1     SING N N 1  
PAZ O8    HO8    SING N N 2  
PAZ O6    P1     DOUB N N 3  
PAZ P1    O7     SING N N 4  
PAZ P1    O2     SING N N 5  
PAZ O7    HO7    SING N N 6  
PAZ O2    C2     SING N N 7  
PAZ C2    C1     SING N N 8  
PAZ C2    H2     SING N N 9  
PAZ C2    H2A    SING N N 10 
PAZ C4    C1     SING N N 11 
PAZ C1    C5     SING N N 12 
PAZ C1    C3     SING N N 13 
PAZ C4    H4     SING N N 14 
PAZ C4    H4A    SING N N 15 
PAZ C4    H4B    SING N N 16 
PAZ C3    H3     SING N N 17 
PAZ C3    H3A    SING N N 18 
PAZ C3    H3B    SING N N 19 
PAZ C5    C6     SING N N 20 
PAZ C5    "O5'"  SING N N 21 
PAZ C5    H5     SING N N 22 
PAZ "O5'" "HO5'" SING N N 23 
PAZ "O6'" C6     DOUB N N 24 
PAZ C6    N      SING N N 25 
PAZ N     C8     SING N N 26 
PAZ N     HN     SING N N 27 
PAZ C8    C9     SING N N 28 
PAZ C8    H8     SING N N 29 
PAZ C8    H8A    SING N N 30 
PAZ C9    C      SING N N 31 
PAZ C9    H9     SING N N 32 
PAZ C9    H9A    SING N N 33 
PAZ O     C      DOUB N N 34 
PAZ C     OXT    SING N N 35 
PAZ OXT   HOXT   SING N N 36 
# 
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 
PAZ SMILES           ACDLabs              10.04 O=P(OCC(C(O)C(=O)NCCC(=O)O)(C)C)(O)O                                                                                                            
PAZ InChI            InChI                1.02b InChI=1/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1/f/h10-11,15-16H 
PAZ InChIKey         InChI                1.02b XHFVGHPGDLDEQO-NIIKKPRTDX                                                                                                                       
PAZ SMILES_CANONICAL CACTVS               3.341 CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O                                                                                                     
PAZ SMILES           CACTVS               3.341 CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(O)=O                                                                                                       
PAZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O)O                                                                                                        
PAZ SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=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 
PAZ "SYSTEMATIC NAME" ACDLabs              10.04 N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine          
PAZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoic acid" 
# 
