data_0VY
# 
_chem_comp.id                                    0VY 
_chem_comp.name                                  "N'-sulfamoylpyrrolidine-1-carboximidamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H12 N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-07-15 
_chem_comp.pdbx_modified_date                    2013-07-12 
_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                        192.239 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0VY 
_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        4FRC 
_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.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 
0VY C2  C2  C 0 1 N N N 16.519 4.002 15.466 -0.331 -0.431 -0.024 C2  0VY 1  
0VY C7  C7  C 0 1 N N N 16.183 7.210 13.815 -4.086 -0.204 -0.119 C7  0VY 2  
0VY C8  C8  C 0 1 N N N 15.586 6.048 14.505 -2.789 -1.036 -0.039 C8  0VY 3  
0VY N1  N1  N 0 1 N N N 16.694 5.145 14.739 -1.662 -0.093 -0.090 N1  0VY 4  
0VY N3  N3  N 0 1 N N N 15.306 3.746 15.877 0.581  0.500  -0.075 N3  0VY 5  
0VY N4  N4  N 0 1 N N N 17.629 3.231 15.703 0.039  -1.749 0.101  N4  0VY 6  
0VY C5  C5  C 0 1 N N N 17.997 5.624 14.242 -2.195 1.275  -0.224 C5  0VY 7  
0VY C6  C6  C 0 1 N N N 17.652 6.980 13.673 -3.629 1.200  0.358  C6  0VY 8  
0VY S9  S9  S 0 1 N N N 15.038 2.494 16.893 2.184  0.093  0.011  S9  0VY 9  
0VY N10 N10 N 0 1 N N N 15.671 1.166 16.266 3.052  1.500  -0.083 N10 0VY 10 
0VY O11 O11 O 0 1 N N N 13.578 2.402 16.942 2.397  -0.423 1.317  O11 0VY 11 
0VY O12 O12 O 0 1 N N N 15.668 2.775 18.156 2.477  -0.638 -1.171 O12 0VY 12 
0VY H1  H1  H 0 1 N N N 16.006 8.122 14.405 -4.454 -0.162 -1.144 H1  0VY 13 
0VY H2  H2  H 0 1 N N N 15.130 6.356 15.457 -2.763 -1.593 0.898  H2  0VY 14 
0VY H4  H4  H 0 1 N N N 17.548 2.388 16.234 0.978  -1.987 0.152  H4  0VY 15 
0VY H5  H5  H 0 1 N N N 18.395 4.956 13.464 -1.589 1.977  0.349  H5  0VY 16 
0VY H6  H6  H 0 1 N N N 17.929 7.014 12.609 -4.263 1.981  -0.062 H6  0VY 17 
0VY H7  H7  H 0 1 N N N 15.510 0.396 16.883 3.912  1.570  0.361  H7  0VY 18 
0VY H8  H8  H 0 1 N N N 15.244 0.979 15.381 2.701  2.255  -0.581 H8  0VY 19 
0VY H9  H9  H 0 1 N N N 15.728 7.323 12.820 -4.847 -0.611 0.546  H9  0VY 20 
0VY H10 H10 H 0 1 N N N 14.825 5.570 13.871 -2.736 -1.723 -0.883 H10 0VY 21 
0VY H3  H3  H 0 1 N N N 18.519 3.512 15.344 -0.640 -2.441 0.140  H3  0VY 22 
0VY H11 H11 H 0 1 N N N 18.727 5.710 15.060 -2.225 1.570  -1.273 H11 0VY 23 
0VY H12 H12 H 0 1 N N N 18.202 7.760 14.220 -3.612 1.256  1.447  H12 0VY 24 
# 
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 
0VY C6  C7  SING N N 1  
0VY C6  C5  SING N N 2  
0VY C7  C8  SING N N 3  
0VY C5  N1  SING N N 4  
0VY C8  N1  SING N N 5  
0VY N1  C2  SING N N 6  
0VY C2  N4  SING N N 7  
0VY C2  N3  DOUB N N 8  
0VY N3  S9  SING N N 9  
0VY N10 S9  SING N N 10 
0VY S9  O11 DOUB N N 11 
0VY S9  O12 DOUB N N 12 
0VY C7  H1  SING N N 13 
0VY C8  H2  SING N N 14 
0VY N4  H4  SING N N 15 
0VY C5  H5  SING N N 16 
0VY C6  H6  SING N N 17 
0VY N10 H7  SING N N 18 
0VY N10 H8  SING N N 19 
0VY C7  H9  SING N N 20 
0VY C8  H10 SING N N 21 
0VY N4  H3  SING N N 22 
0VY C5  H11 SING N N 23 
0VY C6  H12 SING N N 24 
# 
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 
0VY SMILES           ACDLabs              12.01 "O=S(=O)(/N=C(\N)N1CCCC1)N"                                                     
0VY InChI            InChI                1.03  "InChI=1S/C5H12N4O2S/c6-5(8-12(7,10)11)9-3-1-2-4-9/h1-4H2,(H2,6,8)(H2,7,10,11)" 
0VY InChIKey         InChI                1.03  RHOZLXBMABFVBY-UHFFFAOYSA-N                                                     
0VY SMILES_CANONICAL CACTVS               3.370 "NC(=N[S](N)(=O)=O)N1CCCC1"                                                     
0VY SMILES           CACTVS               3.370 "NC(=N[S](N)(=O)=O)N1CCCC1"                                                     
0VY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CCN(C1)/C(=N/S(=O)(=O)N)/N"                                                  
0VY SMILES           "OpenEye OEToolkits" 1.7.6 "C1CCN(C1)C(=NS(=O)(=O)N)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 
0VY "SYSTEMATIC NAME" ACDLabs              12.01 "N'-sulfamoylpyrrolidine-1-carboximidamide" 
0VY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N'-sulfamoylpyrrolidine-1-carboximidamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0VY "Create component" 2012-07-15 RCSB 
0VY "Initial release"  2013-07-17 RCSB 
# 
