data_NTA # _chem_comp.id NTA _chem_comp.name "NITRILOTRIACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H9 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-09-02 _chem_comp.pdbx_modified_date 2023-11-03 _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 191.139 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NTA _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 1NFT _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 NTA N N1 N 0 1 N N N N N N 25.036 74.321 58.159 0.004 -0.090 -0.079 N1 NTA 1 NTA C6 C6 C 0 1 N N N N N N 24.621 73.207 59.118 1.397 -0.545 0.023 C6 NTA 2 NTA C10 C10 C 0 1 N N N N N N 24.291 74.466 56.809 -0.547 -0.692 -1.301 C10 NTA 3 NTA CA C2 C 0 1 N N N N N N 25.895 75.453 58.789 -0.720 -0.689 1.049 C2 NTA 4 NTA C7 C7 C 0 1 N N N N N N 25.611 72.235 59.337 2.025 0.037 1.262 C7 NTA 5 NTA O8 O8 O 0 1 N N N N N N 26.534 72.166 58.565 3.303 -0.243 1.563 O8 NTA 6 NTA O9 O9 O 0 1 N N N N N N 25.301 71.462 60.160 1.379 0.758 1.985 O9 NTA 7 NTA C C3 C 0 1 N N N Y N Y 27.174 75.481 58.217 -2.012 0.054 1.269 C3 NTA 8 NTA C11 C11 C 0 1 N N N N N N 25.112 74.761 55.609 -0.017 0.042 -2.505 C11 NTA 9 NTA O12 O12 O 0 1 N N N N N N 26.236 74.231 55.524 -0.429 -0.301 -3.736 O12 NTA 10 NTA O13 O13 O 0 1 N N N N N N 24.528 75.418 54.802 0.777 0.941 -2.363 O13 NTA 11 NTA OXT O4 O 0 1 N Y N Y N Y 27.672 76.549 58.202 -2.911 -0.408 2.151 O4 NTA 12 NTA O O5 O 0 1 N N N Y N Y 27.629 74.451 57.792 -2.237 1.068 0.652 O5 NTA 13 NTA H61 H61 H 0 1 N N N N N N 24.275 73.636 60.087 1.952 -0.217 -0.854 H61 NTA 14 NTA H62 H62 H 0 1 N N N N N N 23.674 72.728 58.773 1.420 -1.633 0.082 H62 NTA 15 NTA H101 H101 H 0 0 N N N N N N 23.678 73.552 56.623 -0.251 -1.739 -1.355 H101 NTA 16 NTA H102 H102 H 0 0 N N N N N N 23.490 75.235 56.908 -1.634 -0.621 -1.282 H102 NTA 17 NTA HA2 H21 H 0 1 N N N N N N 25.388 76.444 58.718 -0.936 -1.735 0.829 H21 NTA 18 NTA HA3 H22 H 0 1 N N N N N N 25.940 75.367 59.899 -0.107 -0.627 1.948 H22 NTA 19 NTA HO8 HO8 H 0 1 N N N N N N 27.203 71.508 58.713 3.706 0.131 2.358 HO8 NTA 20 NTA HO12 HO12 H 0 0 N N N N N N 26.761 74.419 54.755 -0.089 0.170 -4.509 HO12 NTA 21 NTA HXT HO4 H 0 1 N Y N Y N Y 28.539 76.568 57.814 -3.740 0.069 2.292 HO4 NTA 22 # 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 NTA N C6 SING N N 1 NTA N C10 SING N N 2 NTA N CA SING N N 3 NTA C6 C7 SING N N 4 NTA C6 H61 SING N N 5 NTA C6 H62 SING N N 6 NTA C10 C11 SING N N 7 NTA C10 H101 SING N N 8 NTA C10 H102 SING N N 9 NTA CA C SING N N 10 NTA CA HA2 SING N N 11 NTA CA HA3 SING N N 12 NTA C7 O8 SING N N 13 NTA C7 O9 DOUB N N 14 NTA O8 HO8 SING N N 15 NTA C OXT SING N N 16 NTA C O DOUB N N 17 NTA C11 O12 SING N N 18 NTA C11 O13 DOUB N N 19 NTA O12 HO12 SING N N 20 NTA OXT HXT SING N N 21 # 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 NTA SMILES ACDLabs 10.04 "O=C(O)CN(CC(=O)O)CC(=O)O" NTA SMILES_CANONICAL CACTVS 3.341 "OC(=O)CN(CC(O)=O)CC(O)=O" NTA SMILES CACTVS 3.341 "OC(=O)CN(CC(O)=O)CC(O)=O" NTA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)N(CC(=O)O)CC(=O)O" NTA SMILES "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)N(CC(=O)O)CC(=O)O" NTA InChI InChI 1.03 "InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)" NTA InChIKey InChI 1.03 MGFYIUFZLHCRTH-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 NTA "SYSTEMATIC NAME" ACDLabs 10.04 ;2,2',2''-nitrilotriacetic acid ; NTA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(bis(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 NTA "Create component" 1999-09-02 RCSB NTA "Modify descriptor" 2011-06-04 RCSB NTA "Modify backbone" 2023-11-03 PDBE #