data_PHY
# 
_chem_comp.id                                    PHY 
_chem_comp.name                                  "1(S)-AMINOETHYL-(2-CARBOXYPROPYL)PHOSPHORYL-PHOSPHINIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H15 N O7 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        275.133 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PHY 
_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        1IOW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
PHY C1     C1     C 0 1 N N S 31.843 18.868 74.134 2.055  0.058  -1.092 C1     PHY 1  
PHY C2     C2     C 0 1 N N N 31.662 18.571 75.466 2.311  1.566  -1.064 C2     PHY 2  
PHY "C1'"  "C1'"  C 0 1 N N N 30.247 17.183 72.961 0.744  0.063  1.580  "C1'"  PHY 3  
PHY "C2'"  "C2'"  C 0 1 N N R 29.775 15.857 72.331 -0.547 -0.248 2.338  "C2'"  PHY 4  
PHY "C3'"  "C3'"  C 0 1 N N N 28.353 15.980 71.710 -1.687 0.603  1.777  "C3'"  PHY 5  
PHY C      C      C 0 1 N N N 29.899 14.649 73.335 -0.359 0.063  3.800  C      PHY 6  
PHY O1     O1     O 0 1 N N N 30.421 13.659 72.872 0.698  0.491  4.195  O1     PHY 7  
PHY O2     O2     O 0 1 N N N 29.627 14.818 74.571 -1.367 -0.134 4.664  O2     PHY 8  
PHY N1     N1     N 0 1 N N N 32.882 19.725 73.967 3.179  -0.640 -0.454 N1     PHY 9  
PHY P1     P1     P 0 1 N N R 31.684 17.674 73.141 0.516  -0.314 -0.188 P1     PHY 10 
PHY O1P    O1P    O 0 1 N N N 32.558 16.525 73.515 0.185  -1.747 -0.348 O1P    PHY 11 
PHY O2P    O2P    O 0 1 N N N 32.264 18.021 71.809 -0.683 0.582  -0.779 O2P    PHY 12 
PHY P2     P2     P 0 1 N N N 31.970 19.091 70.745 -0.955 0.066  -2.279 P2     PHY 13 
PHY O3P    O3P    O 0 1 N N N 30.701 19.574 71.213 -0.999 -1.412 -2.292 O3P    PHY 14 
PHY O4P    O4P    O 0 1 N N N 31.873 18.677 69.354 -2.362 0.649  -2.800 O4P    PHY 15 
PHY O5P    O5P    O 0 1 N N N 32.990 20.130 70.990 0.227  0.576  -3.245 O5P    PHY 16 
PHY H1     H1     H 0 1 N N N 30.957 19.449 73.787 1.959  -0.275 -2.125 H1     PHY 17 
PHY H21    1H2    H 0 1 N N N 30.808 17.866 75.603 3.231  1.788  -1.605 H21    PHY 18 
PHY H22    2H2    H 0 1 N N N 32.596 18.181 75.932 1.477  2.084  -1.538 H22    PHY 19 
PHY H23    3H2    H 0 1 N N N 31.538 19.492 76.080 2.406  1.899  -0.031 H23    PHY 20 
PHY "H1'1" "1H1'" H 0 0 N N N 29.717 17.990 72.402 1.556  -0.543 1.979  "H1'1" PHY 21 
PHY "H1'2" "2H1'" H 0 0 N N N 29.784 17.219 73.974 0.988  1.119  1.697  "H1'2" PHY 22 
PHY "H2'"  "H2'"  H 0 1 N N N 30.466 15.631 71.485 -0.791 -1.304 2.220  "H2'"  PHY 23 
PHY "H3'1" "1H3'" H 0 0 N N N 28.011 15.021 71.254 -1.443 1.659  1.895  "H3'1" PHY 24 
PHY "H3'2" "2H3'" H 0 0 N N N 27.616 16.357 72.457 -1.823 0.377  0.719  "H3'2" PHY 25 
PHY "H3'3" "3H3'" H 0 0 N N N 28.303 16.817 70.975 -2.607 0.381  2.317  "H3'3" PHY 26 
PHY HO2    HO2    H 0 1 N N N 29.701 14.089 75.176 -1.247 0.065  5.602  HO2    PHY 27 
PHY HN11   1HN1   H 0 0 N N N 33.016 19.945 72.980 3.229  -0.302 0.494  HN11   PHY 28 
PHY HN12   2HN1   H 0 0 N N N 33.737 19.368 74.393 2.922  -1.615 -0.402 HN12   PHY 29 
PHY HO4P   PHO4   H 0 0 N N N 31.691 19.338 68.696 -2.486 0.317  -3.700 HO4P   PHY 30 
PHY HO5P   PHO5   H 0 0 N N N 32.808 20.791 70.332 0.221  1.542  -3.208 HO5P   PHY 31 
# 
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 
PHY C1    C2     SING N N 1  
PHY C1    N1     SING N N 2  
PHY C1    P1     SING N N 3  
PHY C1    H1     SING N N 4  
PHY C2    H21    SING N N 5  
PHY C2    H22    SING N N 6  
PHY C2    H23    SING N N 7  
PHY "C1'" "C2'"  SING N N 8  
PHY "C1'" P1     SING N N 9  
PHY "C1'" "H1'1" SING N N 10 
PHY "C1'" "H1'2" SING N N 11 
PHY "C2'" "C3'"  SING N N 12 
PHY "C2'" C      SING N N 13 
PHY "C2'" "H2'"  SING N N 14 
PHY "C3'" "H3'1" SING N N 15 
PHY "C3'" "H3'2" SING N N 16 
PHY "C3'" "H3'3" SING N N 17 
PHY C     O1     DOUB N N 18 
PHY C     O2     SING N N 19 
PHY O2    HO2    SING N N 20 
PHY N1    HN11   SING N N 21 
PHY N1    HN12   SING N N 22 
PHY P1    O1P    DOUB N N 23 
PHY P1    O2P    SING N N 24 
PHY O2P   P2     SING N N 25 
PHY P2    O3P    DOUB N N 26 
PHY P2    O4P    SING N N 27 
PHY P2    O5P    SING N N 28 
PHY O4P   HO4P   SING N N 29 
PHY O5P   HO5P   SING N N 30 
# 
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 
PHY SMILES           ACDLabs              10.04 O=P(OP(=O)(O)O)(C(N)C)CC(C(=O)O)C                                                                                              
PHY InChI            InChI                1.02b InChI=1/C6H15NO7P2/c1-4(6(8)9)3-15(10,5(2)7)14-16(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-,15+/m0/s1/f/h8,11-12H 
PHY InChIKey         InChI                1.02b BAIYWTZQRMCJBV-YDVRQHPYDU                                                                                                      
PHY SMILES_CANONICAL CACTVS               3.341 C[C@@H](N)[P@@](=O)(C[C@H](C)C(O)=O)O[P](O)(O)=O                                                                               
PHY SMILES           CACTVS               3.341 C[CH](N)[P](=O)(C[CH](C)C(O)=O)O[P](O)(O)=O                                                                                    
PHY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C[P@](=O)([C@@H](C)N)OP(=O)(O)O)C(=O)O                                                                                 
PHY SMILES           "OpenEye OEToolkits" 1.5.0 CC(CP(=O)(C(C)N)OP(=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 
PHY "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-3-[(R)-[(1S)-1-aminoethyl](phosphonooxy)phosphoryl]-2-methylpropanoic acid" 
PHY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-3-[[(1S)-1-aminoethyl]-phosphonooxy-phosphoryl]-2-methyl-propanoic acid"    
# 
