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 
# 
