data_EDT
# 
_chem_comp.id                                    EDT 
_chem_comp.name                                  "{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 N2 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-01-16 
_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                        292.243 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EDT 
_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        1NNF 
_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 
EDT O20  O20  O 0 1 N N N 22.579 26.625 14.577 1.901  -2.478 3.856  O20  EDT 1  
EDT C5   C5   C 0 1 N N N 23.291 25.637 14.504 1.284  -1.369 3.417  C5   EDT 2  
EDT O19  O19  O 0 1 N N N 23.944 25.361 13.254 1.227  -0.390 4.123  O19  EDT 3  
EDT C4   C4   C 0 1 N N N 23.351 24.716 15.699 0.663  -1.346 2.044  C4   EDT 4  
EDT N3   N3   N 0 1 N N N 24.228 23.617 15.308 0.056  -0.030 1.804  N3   EDT 5  
EDT C2   C2   C 0 1 N N N 25.608 23.639 15.779 -1.063 0.096  2.745  C2   EDT 6  
EDT C1   C1   C 0 1 N N N 25.530 22.983 17.141 -1.470 1.543  2.851  C1   EDT 7  
EDT O18  O18  O 0 1 N N N 26.595 22.488 17.754 -0.864 2.387  2.235  O18  EDT 8  
EDT O17  O17  O 0 1 N N N 24.459 22.890 17.717 -2.506 1.894  3.629  O17  EDT 9  
EDT C6   C6   C 0 1 N N N 23.620 22.579 14.482 -0.527 -0.074 0.456  C6   EDT 10 
EDT C7   C7   C 0 1 N N N 24.584 21.818 13.579 0.592  -0.170 -0.581 C7   EDT 11 
EDT N8   N8   N 0 1 N N N 24.726 22.386 12.242 0.019  -0.071 -1.930 N8   EDT 12 
EDT C9   C9   C 0 1 N N N 23.625 23.004 11.513 1.141  -0.171 -2.873 C9   EDT 13 
EDT C10  C10  C 0 1 N N N 22.890 21.781 10.991 1.892  1.135  -2.900 C10  EDT 14 
EDT O16  O16  O 0 1 N N N 21.644 21.943 10.592 2.907  1.308  -3.761 O16  EDT 15 
EDT O15  O15  O 0 1 N N N 23.377 20.665 10.904 1.580  2.026  -2.146 O15  EDT 16 
EDT C11  C11  C 0 1 N N N 25.895 21.969 11.472 -0.805 -1.271 -2.127 C11  EDT 17 
EDT C12  C12  C 0 1 N N N 27.230 22.294 12.063 -1.725 -1.060 -3.302 C12  EDT 18 
EDT O13  O13  O 0 1 N N N 28.217 21.708 11.709 -1.697 -0.018 -3.912 O13  EDT 19 
EDT O14  O14  O 0 1 N N N 27.353 23.356 12.999 -2.575 -2.031 -3.671 O14  EDT 20 
EDT H20  H20  H 0 1 N N N 22.147 26.807 15.403 2.300  -2.493 4.737  H20  EDT 21 
EDT H041 1H04 H 0 0 N N N 23.665 25.225 16.639 1.432  -1.533 1.294  H041 EDT 22 
EDT H042 2H04 H 0 0 N N N 22.349 24.382 16.056 -0.103 -2.117 1.979  H042 EDT 23 
EDT H021 1H02 H 0 0 N N N 26.340 23.169 15.082 -1.907 -0.493 2.387  H021 EDT 24 
EDT H022 2H02 H 0 0 N N N 26.078 24.649 15.780 -0.756 -0.267 3.726  H022 EDT 25 
EDT H17  H17  H 0 1 N N N 24.410 22.478 18.571 -2.767 2.822  3.696  H17  EDT 26 
EDT H061 1H06 H 0 0 N N N 23.049 21.865 15.121 -1.177 -0.944 0.371  H061 EDT 27 
EDT H062 2H06 H 0 0 N N N 22.787 23.009 13.877 -1.107 0.831  0.282  H062 EDT 28 
EDT H071 1H07 H 0 0 N N N 25.580 21.718 14.068 1.302  0.642  -0.427 H071 EDT 29 
EDT H072 2H07 H 0 0 N N N 24.294 20.743 13.517 1.106  -1.126 -0.473 H072 EDT 30 
EDT H091 1H09 H 0 0 N N N 23.004 23.718 12.102 1.812  -0.969 -2.557 H091 EDT 31 
EDT H092 2H09 H 0 0 N N N 23.923 23.747 10.738 0.759  -0.391 -3.870 H092 EDT 32 
EDT H16  H16  H 0 1 N N N 21.184 21.178 10.265 3.389  2.146  -3.778 H16  EDT 33 
EDT H111 1H11 H 0 0 N N N 25.834 20.876 11.258 -0.159 -2.128 -2.320 H111 EDT 34 
EDT H112 2H11 H 0 0 N N N 25.831 22.381 10.438 -1.397 -1.456 -1.231 H112 EDT 35 
EDT H14  H14  H 0 1 N N N 28.200 23.562 13.374 -3.165 -1.896 -4.425 H14  EDT 36 
# 
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 
EDT O20 C5   SING N N 1  
EDT O20 H20  SING N N 2  
EDT C5  O19  DOUB N N 3  
EDT C5  C4   SING N N 4  
EDT C4  N3   SING N N 5  
EDT C4  H041 SING N N 6  
EDT C4  H042 SING N N 7  
EDT N3  C2   SING N N 8  
EDT N3  C6   SING N N 9  
EDT C2  C1   SING N N 10 
EDT C2  H021 SING N N 11 
EDT C2  H022 SING N N 12 
EDT C1  O18  DOUB N N 13 
EDT C1  O17  SING N N 14 
EDT O17 H17  SING N N 15 
EDT C6  C7   SING N N 16 
EDT C6  H061 SING N N 17 
EDT C6  H062 SING N N 18 
EDT C7  N8   SING N N 19 
EDT C7  H071 SING N N 20 
EDT C7  H072 SING N N 21 
EDT N8  C9   SING N N 22 
EDT N8  C11  SING N N 23 
EDT C9  C10  SING N N 24 
EDT C9  H091 SING N N 25 
EDT C9  H092 SING N N 26 
EDT C10 O16  SING N N 27 
EDT C10 O15  DOUB N N 28 
EDT O16 H16  SING N N 29 
EDT C11 C12  SING N N 30 
EDT C11 H111 SING N N 31 
EDT C11 H112 SING N N 32 
EDT C12 O13  DOUB N N 33 
EDT C12 O14  SING N N 34 
EDT O14 H14  SING N N 35 
# 
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 
EDT SMILES           ACDLabs              10.04 O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O                                                                                               
EDT InChI            InChI                1.02b InChI=1/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/f/h13,15,17,19H 
EDT InChIKey         InChI                1.02b KCXVZYZYPLLWCC-RCPNDDNVCP                                                                                                          
EDT SMILES_CANONICAL CACTVS               3.341 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O                                                                                               
EDT SMILES           CACTVS               3.341 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O                                                                                               
EDT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O                                                                                             
EDT SMILES           "OpenEye OEToolkits" 1.5.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=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 
EDT "SYSTEMATIC NAME" ACDLabs              10.04 
;2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid
;
EDT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-(bis(carboxymethyl)amino)ethyl-(carboxymethyl)amino]ethanoic acid" 
# 
