data_DZA # _chem_comp.id DZA _chem_comp.name DAMINOZIDE _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C6 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-08 _chem_comp.pdbx_modified_date 2014-09-05 _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 160.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DZA _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 4AI8 _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.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 DZA O10 O10 O 0 1 N N N 17.901 24.417 27.721 4.302 -0.608 -0.019 O10 DZA 1 DZA C09 C09 C 0 1 N N N 18.034 24.942 28.843 3.172 0.117 0.005 C09 DZA 2 DZA O11 O11 O 0 1 N N N 17.122 25.324 29.585 3.230 1.323 0.046 O11 DZA 3 DZA C08 C08 C 0 1 N N N 19.364 25.640 29.156 1.833 -0.573 -0.021 C08 DZA 4 DZA C07 C07 C 0 1 N N N 20.401 24.740 28.503 0.719 0.474 0.013 C07 DZA 5 DZA C02 C02 C 0 1 N N N 21.703 25.550 28.518 -0.621 -0.216 -0.013 C02 DZA 6 DZA O01 O01 O 0 1 N N N 21.787 26.679 28.940 -0.678 -1.427 -0.055 O01 DZA 7 DZA N03 N03 N 0 1 N N N 22.733 24.863 28.005 -1.755 0.512 0.011 N03 DZA 8 DZA N04 N04 N 0 1 N N N 23.706 25.424 27.999 -2.969 -0.114 -0.013 N04 DZA 9 DZA C06 C06 C 0 1 N N N 24.539 24.578 28.865 -3.715 0.137 1.227 C06 DZA 10 DZA C05 C05 C 0 1 N N N 24.098 25.521 26.579 -3.749 0.295 -1.188 C05 DZA 11 DZA H10 H10 H 0 1 N N N 16.977 24.350 27.510 5.137 -0.120 -0.001 H10 DZA 12 DZA H081 H081 H 0 0 N N N 19.390 26.650 28.720 1.747 -1.165 -0.932 H081 DZA 13 DZA H082 H082 H 0 0 N N N 19.528 25.705 30.242 1.744 -1.227 0.846 H082 DZA 14 DZA H071 H071 H 0 0 N N N 20.519 23.809 29.076 0.804 1.067 0.924 H071 DZA 15 DZA H072 H072 H 0 0 N N N 20.108 24.500 27.470 0.807 1.128 -0.855 H072 DZA 16 DZA H03 H03 H 0 1 N N N 22.643 23.930 27.657 -1.709 1.480 0.044 H03 DZA 17 DZA H061 H061 H 0 0 N N N 25.544 25.017 28.951 -3.876 1.209 1.344 H061 DZA 18 DZA H062 H062 H 0 0 N N N 24.081 24.512 29.863 -4.677 -0.372 1.182 H062 DZA 19 DZA H063 H063 H 0 0 N N N 24.615 23.571 28.430 -3.144 -0.238 2.077 H063 DZA 20 DZA H051 H051 H 0 0 N N N 25.051 26.064 26.497 -3.204 0.034 -2.095 H051 DZA 21 DZA H052 H052 H 0 0 N N N 24.215 24.510 26.161 -4.711 -0.218 -1.182 H052 DZA 22 DZA H053 H053 H 0 0 N N N 23.320 26.061 26.020 -3.912 1.372 -1.160 H053 DZA 23 # 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 DZA O10 C09 SING N N 1 DZA C09 O11 DOUB N N 2 DZA C09 C08 SING N N 3 DZA C08 C07 SING N N 4 DZA C07 C02 SING N N 5 DZA C02 O01 DOUB N N 6 DZA C02 N03 SING N N 7 DZA N03 N04 SING N N 8 DZA N04 C06 SING N N 9 DZA N04 C05 SING N N 10 DZA O10 H10 SING N N 11 DZA C08 H081 SING N N 12 DZA C08 H082 SING N N 13 DZA C07 H071 SING N N 14 DZA C07 H072 SING N N 15 DZA N03 H03 SING N N 16 DZA C06 H061 SING N N 17 DZA C06 H062 SING N N 18 DZA C06 H063 SING N N 19 DZA C05 H051 SING N N 20 DZA C05 H052 SING N N 21 DZA C05 H053 SING N N 22 # 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 DZA SMILES ACDLabs 12.01 "O=C(NN(C)C)CCC(=O)O" DZA InChI InChI 1.03 "InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)" DZA InChIKey InChI 1.03 NOQGZXFMHARMLW-UHFFFAOYSA-N DZA SMILES_CANONICAL CACTVS 3.385 "CN(C)NC(=O)CCC(O)=O" DZA SMILES CACTVS 3.385 "CN(C)NC(=O)CCC(O)=O" DZA SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C)NC(=O)CCC(=O)O" DZA SMILES "OpenEye OEToolkits" 1.9.2 "CN(C)NC(=O)CCC(=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 DZA "SYSTEMATIC NAME" ACDLabs 12.01 "4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid" DZA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(2,2-dimethylhydrazinyl)-4-oxidanylidene-butanoic 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 DZA "Create component" 2012-02-08 EBI DZA "Modify descriptor" 2014-09-05 RCSB #