data_AA1 # _chem_comp.id AA1 _chem_comp.name "[1-(4-ETHOXY-4-OXOBUTANOYL)HYDRAZINO]ACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-09-14 _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 218.207 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AA1 _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 2C1E _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.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 AA1 N N3 N 0 1 N N N Y Y N 35.760 32.298 30.570 -2.060 -2.046 -0.037 N3 AA1 1 AA1 C C4 C 0 1 N N N Y N Y 34.208 33.472 32.117 -0.997 -0.029 0.531 C4 AA1 2 AA1 O O5 O 0 1 N N N Y N Y 33.151 33.539 32.741 -1.053 1.110 0.944 O5 AA1 3 AA1 N6 N6 N 0 1 N N N Y N N 34.510 32.387 31.321 -2.123 -0.763 0.428 N6 AA1 4 AA1 C7 C7 C 0 1 N N N N N N 33.544 31.270 31.233 -3.412 -0.186 0.815 C7 AA1 5 AA1 C8 C8 C 0 1 N N N N N N 33.107 30.895 29.836 -4.041 0.484 -0.380 C8 AA1 6 AA1 O9 O9 O 0 1 N N N N N N 32.903 31.812 29.003 -3.470 0.480 -1.445 O9 AA1 7 AA1 O10 O10 O 0 1 N N N N N N 32.921 29.667 29.585 -5.235 1.085 -0.261 O10 AA1 8 AA1 C11 C11 C 0 1 N N N N N N 35.180 34.646 32.273 0.329 -0.622 0.134 C11 AA1 9 AA1 C12 C12 C 0 1 N N N N N N 34.556 36.015 32.679 1.436 0.413 0.347 C12 AA1 10 AA1 C15 C15 C 0 1 N N N N N N 34.047 36.825 31.511 2.762 -0.181 -0.051 C15 AA1 11 AA1 O16 O16 O 0 1 N N N N N N 34.361 36.565 30.348 2.818 -1.316 -0.462 O16 AA1 12 AA1 O17 O17 O 0 1 N N N N N N 33.232 37.838 31.880 3.883 0.551 0.052 O17 AA1 13 AA1 C18 C18 C 0 1 N N N N N N 32.708 38.656 30.807 5.161 -0.021 -0.331 C18 AA1 14 AA1 C19 C19 C 0 1 N N N N N N 31.811 39.743 31.435 6.268 1.014 -0.118 C19 AA1 15 AA1 H H3N1 H 0 0 N N N Y Y N 36.330 33.093 30.777 -1.090 -2.234 -0.240 H3N1 AA1 16 AA1 H2 H3N2 H 0 0 N Y N Y Y N 35.560 32.278 29.590 -2.317 -2.646 0.732 H3N2 AA1 17 AA1 H7C1 H7C1 H 0 0 N N N N N N 32.637 31.609 31.756 -4.070 -0.976 1.176 H7C1 AA1 18 AA1 H7C2 H7C2 H 0 0 N N N N N N 34.021 30.385 31.679 -3.259 0.549 1.605 H7C2 AA1 19 AA1 H10 H10 H 0 1 N N N N N N 32.613 29.569 28.692 -5.639 1.515 -1.027 H10 AA1 20 AA1 H111 H111 H 0 0 N N N N N N 35.615 34.804 31.275 0.298 -0.910 -0.917 H111 AA1 21 AA1 H112 H112 H 0 0 N Y N N N N 35.899 34.371 33.058 0.532 -1.502 0.745 H112 AA1 22 AA1 H121 H121 H 0 0 N N N N N N 35.353 36.604 33.156 1.467 0.700 1.397 H121 AA1 23 AA1 H122 H122 H 0 0 N N N N N N 33.708 35.817 33.351 1.233 1.292 -0.265 H122 AA1 24 AA1 H181 H181 H 0 0 N N N N N N 32.128 38.040 30.104 5.130 -0.309 -1.382 H181 AA1 25 AA1 H182 H182 H 0 0 N N N N N N 33.535 39.124 30.253 5.364 -0.901 0.280 H182 AA1 26 AA1 H191 H191 H 0 0 N N N N N N 30.867 39.808 30.874 6.065 1.893 -0.730 H191 AA1 27 AA1 H192 H192 H 0 0 N N N N N N 32.329 40.713 31.396 6.299 1.302 0.933 H192 AA1 28 AA1 H193 H193 H 0 0 N N N N N N 31.598 39.483 32.482 7.227 0.584 -0.406 H193 AA1 29 # 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 AA1 N N6 SING N N 1 AA1 N H SING N N 2 AA1 N H2 SING N N 3 AA1 C O DOUB N N 4 AA1 C N6 SING N N 5 AA1 C C11 SING N N 6 AA1 N6 C7 SING N N 7 AA1 C7 C8 SING N N 8 AA1 C7 H7C1 SING N N 9 AA1 C7 H7C2 SING N N 10 AA1 C8 O9 DOUB N N 11 AA1 C8 O10 SING N N 12 AA1 O10 H10 SING N N 13 AA1 C11 C12 SING N N 14 AA1 C11 H111 SING N N 15 AA1 C11 H112 SING N N 16 AA1 C12 C15 SING N N 17 AA1 C12 H121 SING N N 18 AA1 C12 H122 SING N N 19 AA1 C15 O16 DOUB N N 20 AA1 C15 O17 SING N N 21 AA1 O17 C18 SING N N 22 AA1 C18 C19 SING N N 23 AA1 C18 H181 SING N N 24 AA1 C18 H182 SING N N 25 AA1 C19 H191 SING N N 26 AA1 C19 H192 SING N N 27 AA1 C19 H193 SING N N 28 # 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 AA1 SMILES ACDLabs 10.04 "O=C(N(N)CC(=O)O)CCC(=O)OCC" AA1 SMILES_CANONICAL CACTVS 3.341 "CCOC(=O)CCC(=O)N(N)CC(O)=O" AA1 SMILES CACTVS 3.341 "CCOC(=O)CCC(=O)N(N)CC(O)=O" AA1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOC(=O)CCC(=O)N(CC(=O)O)N" AA1 SMILES "OpenEye OEToolkits" 1.5.0 "CCOC(=O)CCC(=O)N(CC(=O)O)N" AA1 InChI InChI 1.03 "InChI=1S/C8H14N2O5/c1-2-15-8(14)4-3-6(11)10(9)5-7(12)13/h2-5,9H2,1H3,(H,12,13)" AA1 InChIKey InChI 1.03 HLIXWPZILNATCE-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 AA1 "SYSTEMATIC NAME" ACDLabs 10.04 "[1-(4-ethoxy-4-oxobutanoyl)hydrazino]acetic acid" AA1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[amino-(4-ethoxy-4-oxo-butanoyl)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 AA1 "Create component" 2005-09-14 EBI AA1 "Modify descriptor" 2011-06-04 RCSB AA1 "Modify backbone" 2023-11-03 PDBE #