data_RUJ # _chem_comp.id RUJ _chem_comp.name "3-(1,1,1,2-TETRAMETHYLHYDRAZIN-1-IUM-2-YL)PROPANOATE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H17 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2013-04-03 _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 161.222 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RUJ _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 4BHI _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 RUJ O4 O4 O 0 1 N N N 20.858 26.847 88.387 2.720 1.083 -0.675 O4 RUJ 1 RUJ C5 C5 C 0 1 N N N 21.762 27.439 87.769 2.782 0.096 0.020 C5 RUJ 2 RUJ O7 O7 O 0 1 N N N 22.962 27.054 87.818 3.976 -0.366 0.423 O7 RUJ 3 RUJ C6 C6 C 0 1 N N N 21.439 28.616 86.853 1.520 -0.612 0.438 C6 RUJ 4 RUJ C3 C3 C 0 1 N N N 20.932 29.888 87.482 0.308 0.117 -0.147 C3 RUJ 5 RUJ N2 N2 N 0 1 N N N 21.995 30.677 88.110 -0.921 -0.585 0.244 N2 RUJ 6 RUJ C21 C21 C 0 1 N N N 22.481 30.059 89.334 -1.097 -1.816 -0.539 C21 RUJ 7 RUJ N1 N1 N 1 1 N N N 22.476 31.899 87.663 -2.080 0.283 0.116 N1 RUJ 8 RUJ C8 C8 C 0 1 N N N 23.862 31.780 87.151 -2.178 0.770 -1.266 C8 RUJ 9 RUJ C9 C9 C 0 1 N N N 21.643 32.501 86.598 -3.296 -0.468 0.458 C9 RUJ 10 RUJ C10 C10 C 0 1 N N N 22.501 32.877 88.759 -1.939 1.426 1.028 C10 RUJ 11 RUJ H7 H7 H 0 1 N N N 23.026 26.287 88.375 4.758 0.125 0.133 H7 RUJ 12 RUJ H61C H61C H 0 0 N N N 22.360 28.867 86.307 1.539 -1.638 0.069 H61C RUJ 13 RUJ H62C H62C H 0 0 N N N 20.672 28.275 86.142 1.450 -0.618 1.526 H62C RUJ 14 RUJ H31C H31C H 0 0 N N N 20.455 30.500 86.702 0.280 1.138 0.233 H31C RUJ 15 RUJ H32C H32C H 0 0 N N N 20.188 29.628 88.249 0.386 0.135 -1.234 H32C RUJ 16 RUJ H211 H211 H 0 0 N N N 23.275 30.683 89.770 -0.248 -2.478 -0.370 H211 RUJ 17 RUJ H212 H212 H 0 0 N N N 21.652 29.966 90.052 -2.015 -2.316 -0.229 H212 RUJ 18 RUJ H213 H213 H 0 0 N N N 22.883 29.061 89.106 -1.159 -1.567 -1.598 H213 RUJ 19 RUJ H81C H81C H 0 0 N N N 24.212 32.764 86.806 -2.283 -0.078 -1.943 H81C RUJ 20 RUJ H82C H82C H 0 0 N N N 24.520 31.419 87.955 -3.047 1.421 -1.362 H82C RUJ 21 RUJ H83C H83C H 0 0 N N N 23.883 31.069 86.312 -1.276 1.327 -1.520 H83C RUJ 22 RUJ H91C H91C H 0 0 N N N 22.079 33.463 86.291 -3.223 -0.829 1.484 H91C RUJ 23 RUJ H92C H92C H 0 0 N N N 21.607 31.822 85.733 -4.164 0.183 0.362 H92C RUJ 24 RUJ H93C H93C H 0 0 N N N 20.624 32.665 86.978 -3.401 -1.316 -0.219 H93C RUJ 25 RUJ H101 H101 H 0 0 N N N 22.885 33.838 88.385 -1.119 2.061 0.691 H101 RUJ 26 RUJ H102 H102 H 0 0 N N N 21.482 33.016 89.149 -2.864 2.002 1.036 H102 RUJ 27 RUJ H103 H103 H 0 0 N N N 23.155 32.509 89.564 -1.727 1.064 2.035 H103 RUJ 28 # 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 RUJ O4 C5 DOUB N N 1 RUJ C5 O7 SING N N 2 RUJ C5 C6 SING N N 3 RUJ C6 C3 SING N N 4 RUJ C3 N2 SING N N 5 RUJ N2 C21 SING N N 6 RUJ N2 N1 SING N N 7 RUJ N1 C8 SING N N 8 RUJ N1 C9 SING N N 9 RUJ N1 C10 SING N N 10 RUJ O7 H7 SING N N 11 RUJ C6 H61C SING N N 12 RUJ C6 H62C SING N N 13 RUJ C3 H31C SING N N 14 RUJ C3 H32C SING N N 15 RUJ C21 H211 SING N N 16 RUJ C21 H212 SING N N 17 RUJ C21 H213 SING N N 18 RUJ C8 H81C SING N N 19 RUJ C8 H82C SING N N 20 RUJ C8 H83C SING N N 21 RUJ C9 H91C SING N N 22 RUJ C9 H92C SING N N 23 RUJ C9 H93C SING N N 24 RUJ C10 H101 SING N N 25 RUJ C10 H102 SING N N 26 RUJ C10 H103 SING N N 27 # 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 RUJ SMILES ACDLabs 12.01 "O=C(O)CCN([N+](C)(C)C)C" RUJ InChI InChI 1.03 "InChI=1S/C7H16N2O2/c1-8(9(2,3)4)6-5-7(10)11/h5-6H2,1-4H3/p+1" RUJ InChIKey InChI 1.03 NXHYIEABELXCMM-UHFFFAOYSA-O RUJ SMILES_CANONICAL CACTVS 3.385 "CN(CCC(O)=O)[N+](C)(C)C" RUJ SMILES CACTVS 3.385 "CN(CCC(O)=O)[N+](C)(C)C" RUJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(CCC(=O)O)[N+](C)(C)C" RUJ SMILES "OpenEye OEToolkits" 1.9.2 "CN(CCC(=O)O)[N+](C)(C)C" # 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 RUJ "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2-carboxyethyl)-1,1,1,2-tetramethylhydrazinium" RUJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[3-hydroxy-3-oxopropyl(methyl)amino]-trimethyl-azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RUJ "Create component" 2013-04-03 EBI RUJ "Initial release" 2014-03-12 RCSB RUJ "Modify descriptor" 2014-09-05 RCSB #