data_TCE
# 
_chem_comp.id                                    TCE 
_chem_comp.name                                  
;3,3',3''-phosphanetriyltripropanoic acid
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H15 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3-[bis(2-carboxyethyl)phosphanyl]propanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-01-12 
_chem_comp.pdbx_modified_date                    2009-02-20 
_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                        250.186 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TCE 
_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        3FDV 
_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 
TCE O16  O16  O 0 1 N N N 0.012  -2.215 10.227 4.332  1.272  1.022  O16  TCE 1  
TCE C14  C14  C 0 1 N N N 0.247  -2.643 11.317 4.334  0.590  0.024  C14  TCE 2  
TCE O15  O15  O 0 1 N N N -0.791 -3.253 12.050 5.497  0.181  -0.507 O15  TCE 3  
TCE C5   C5   C 0 1 N N N 1.403  -1.994 12.107 3.031  0.193  -0.620 C5   TCE 4  
TCE C2   C2   C 0 1 N N N 1.249  -0.473 11.924 1.867  0.780  0.181  C2   TCE 5  
TCE P    P    P 0 1 N N N 2.684  0.364  12.793 0.290  0.301  -0.598 P    TCE 6  
TCE C3   C3   C 0 1 N N N 2.049  1.105  14.398 -0.084 -1.274 0.242  C3   TCE 7  
TCE C6   C6   C 0 1 N N N 0.667  0.432  14.548 -1.173 -2.019 -0.533 C6   TCE 8  
TCE C8   C8   C 0 1 N N N -0.051 0.922  15.821 -1.482 -3.320 0.161  C8   TCE 9  
TCE O10  O10  O 0 1 N N N -0.696 1.925  15.732 -0.892 -3.621 1.172  O10  TCE 10 
TCE O9   O9   O 0 1 N N N -0.340 -0.055 16.809 -2.412 -4.146 -0.343 O9   TCE 11 
TCE C1   C1   C 0 1 N N N 3.291  1.765  11.712 -0.888 1.443  0.197  C1   TCE 12 
TCE C4   C4   C 0 1 N N N 4.533  1.151  11.037 -2.200 1.451  -0.591 C4   TCE 13 
TCE C11  C11  C 0 1 N N N 4.143  0.809  9.600  -3.174 2.395  0.066  C11  TCE 14 
TCE O12  O12  O 0 1 N N N 3.440  1.578  9.026  -4.399 2.565  -0.456 O12  TCE 15 
TCE O13  O13  O 0 1 N N N 4.966  -0.078 8.892  -2.852 2.999  1.061  O13  TCE 16 
TCE HO15 HO15 H 0 0 N N N -1.591 -3.238 11.539 6.307  0.457  -0.056 HO15 TCE 17 
TCE H5   H5   H 0 1 N N N 1.342  -2.263 13.172 2.999  0.575  -1.640 H5   TCE 18 
TCE H5A  H5A  H 0 1 N N N 2.380  -2.343 11.742 2.949  -0.893 -0.636 H5A  TCE 19 
TCE H2   H2   H 0 1 N N N 1.260  -0.221 10.853 1.899  0.399  1.202  H2   TCE 20 
TCE H2A  H2A  H 0 1 N N N 0.294  -0.132 12.351 1.948  1.867  0.197  H2A  TCE 21 
TCE H3   H3   H 0 1 N N N 2.711  0.877  15.246 0.817  -1.887 0.283  H3   TCE 22 
TCE H3A  H3A  H 0 1 N N N 2.001  2.204  14.384 -0.432 -1.072 1.255  H3A  TCE 23 
TCE H6   H6   H 0 1 N N N 0.051  0.682  13.672 -2.073 -1.406 -0.574 H6   TCE 24 
TCE H6A  H6A  H 0 1 N N N 0.812  -0.656 14.623 -0.824 -2.221 -1.546 H6A  TCE 25 
TCE HO9  HO9  H 0 1 N N N -1.081 0.231  17.331 -2.576 -4.969 0.137  HO9  TCE 26 
TCE H1   H1   H 0 1 N N N 2.534  2.072  10.975 -1.080 1.115  1.218  H1   TCE 27 
TCE H1A  H1A  H 0 1 N N N 3.510  2.685  12.273 -0.467 2.448  0.211  H1A  TCE 28 
TCE H4   H4   H 0 1 N N N 5.365  1.870  11.045 -2.009 1.779  -1.613 H4   TCE 29 
TCE H4A  H4A  H 0 1 N N N 4.864  0.251  11.576 -2.622 0.446  -0.605 H4A  TCE 30 
TCE HO12 HO12 H 0 0 N N N 3.549  1.469  8.089  -4.989 3.181  0.001  HO12 TCE 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 
TCE O16 C14  DOUB N N 1  
TCE C14 O15  SING N N 2  
TCE C14 C5   SING N N 3  
TCE O15 HO15 SING N N 4  
TCE C2  C5   SING N N 5  
TCE C5  H5   SING N N 6  
TCE C5  H5A  SING N N 7  
TCE C2  P    SING N N 8  
TCE C2  H2   SING N N 9  
TCE C2  H2A  SING N N 10 
TCE C1  P    SING N N 11 
TCE P   C3   SING N N 12 
TCE C3  C6   SING N N 13 
TCE C3  H3   SING N N 14 
TCE C3  H3A  SING N N 15 
TCE C6  C8   SING N N 16 
TCE C6  H6   SING N N 17 
TCE C6  H6A  SING N N 18 
TCE O10 C8   DOUB N N 19 
TCE C8  O9   SING N N 20 
TCE O9  HO9  SING N N 21 
TCE C4  C1   SING N N 22 
TCE C1  H1   SING N N 23 
TCE C1  H1A  SING N N 24 
TCE C11 C4   SING N N 25 
TCE C4  H4   SING N N 26 
TCE C4  H4A  SING N N 27 
TCE O13 C11  DOUB N N 28 
TCE O12 C11  SING N N 29 
TCE O12 HO12 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 
TCE SMILES           ACDLabs              10.04 O=C(O)CCP(CCC(=O)O)CCC(=O)O                                                                              
TCE InChI            InChI                1.02b InChI=1/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H 
TCE InChIKey         InChI                1.02b PZBFGYYEXUXCOF-TUSFSZEUCN                                                                                
TCE SMILES_CANONICAL CACTVS               3.341 OC(=O)CCP(CCC(O)=O)CCC(O)=O                                                                              
TCE SMILES           CACTVS               3.341 OC(=O)CCP(CCC(O)=O)CCC(O)=O                                                                              
TCE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CP(CCC(=O)O)CCC(=O)O)C(=O)O                                                                            
TCE SMILES           "OpenEye OEToolkits" 1.5.0 C(CP(CCC(=O)O)CCC(=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 
TCE "SYSTEMATIC NAME" ACDLabs              10.04 
;3,3',3''-phosphanetriyltripropanoic acid
;
TCE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[bis(2-carboxyethyl)phosphanyl]propanoic acid" 
# 
