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 2011-06-04 _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 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" EDT InChI InChI 1.03 "InChI=1S/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)" EDT InChIKey InChI 1.03 KCXVZYZYPLLWCC-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EDT "Create component" 2003-01-16 RCSB EDT "Modify descriptor" 2011-06-04 RCSB #