data_F06
# 
_chem_comp.id                                    F06 
_chem_comp.name                                  "2-chlorobenzyl carbamimidothioate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 Cl N2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-11-16 
_chem_comp.pdbx_modified_date                    2011-10-28 
_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                        200.688 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F06 
_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        3PLL 
_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 
F06 C1   C1   C  0 1 Y N N 1.409  10.037 8.818  1.719  -0.596 0.031  C1   F06 1  
F06 CL2  CL2  CL 0 0 N N N 3.088  10.061 9.233  1.020  -2.185 0.024  CL2  F06 2  
F06 C3   C3   C  0 1 Y N N 0.740  11.271 8.800  3.044  -0.421 -0.325 C3   F06 3  
F06 C4   C4   C  0 1 Y N N -0.618 11.259 8.472  3.599  0.845  -0.319 C4   F06 4  
F06 C5   C5   C  0 1 Y N N -1.272 10.066 8.164  2.830  1.936  0.041  C5   F06 5  
F06 C6   C6   C  0 1 Y N N -0.615 8.832  8.180  1.506  1.762  0.396  C6   F06 6  
F06 C7   C7   C  0 1 Y N N 0.755  8.841  8.516  0.948  0.497  0.386  C7   F06 7  
F06 C8   C8   C  0 1 N N N 1.520  7.520  8.571  -0.496 0.307  0.773  C8   F06 8  
F06 S9   S9   S  0 1 N N N 1.405  7.052  10.335 -1.539 0.449  -0.699 S9   F06 9  
F06 C10  C10  C  0 1 N N N 1.977  5.413  10.391 -3.125 0.193  0.024  C10  F06 10 
F06 N11  N11  N  0 1 N N N 1.860  4.763  11.497 -4.253 0.219  -0.764 N11  F06 11 
F06 N12  N12  N  0 1 N N N 2.521  4.893  9.269  -3.231 -0.021 1.306  N12  F06 12 
F06 H3   H3   H  0 1 N N N 1.254  12.192 9.030  3.645  -1.273 -0.606 H3   F06 13 
F06 H4   H4   H  0 1 N N N -1.170 12.187 8.457  4.634  0.982  -0.597 H4   F06 14 
F06 H5   H5   H  0 1 N N N -2.320 10.097 7.905  3.265  2.925  0.046  H5   F06 15 
F06 H6   H6   H  0 1 N N N -1.133 7.914  7.946  0.906  2.614  0.678  H6   F06 16 
F06 H8   H8   H  0 1 N N N 1.066  6.760  7.918  -0.626 -0.680 1.217  H8   F06 17 
F06 H8A  H8A  H  0 1 N N N 2.565  7.642  8.250  -0.782 1.071  1.496  H8A  F06 18 
F06 HN11 HN11 H  0 0 N N N 2.181  3.818  11.558 -4.174 0.378  -1.718 HN11 F06 19 
F06 HN1A HN1A H  0 0 N N N 1.448  5.203  12.295 -5.126 0.078  -0.366 HN1A F06 20 
F06 HN12 HN12 H  0 0 N N N 2.820  3.948  9.401  -4.104 -0.162 1.704  HN12 F06 21 
# 
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 
F06 C7  C1   DOUB Y N 1  
F06 C3  C1   SING Y N 2  
F06 C1  CL2  SING N N 3  
F06 C4  C3   DOUB Y N 4  
F06 C3  H3   SING N N 5  
F06 C5  C4   SING Y N 6  
F06 C4  H4   SING N N 7  
F06 C5  C6   DOUB Y N 8  
F06 C5  H5   SING N N 9  
F06 C6  C7   SING Y N 10 
F06 C6  H6   SING N N 11 
F06 C7  C8   SING N N 12 
F06 C8  S9   SING N N 13 
F06 C8  H8   SING N N 14 
F06 C8  H8A  SING N N 15 
F06 S9  C10  SING N N 16 
F06 N12 C10  DOUB N N 17 
F06 C10 N11  SING N N 18 
F06 N11 HN11 SING N N 19 
F06 N11 HN1A SING N N 20 
F06 N12 HN12 SING N N 21 
# 
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 
F06 SMILES           ACDLabs              12.01 "Clc1ccccc1CSC(=[N@H])N"                                                
F06 SMILES_CANONICAL CACTVS               3.370 "NC(=N)SCc1ccccc1Cl"                                                    
F06 SMILES           CACTVS               3.370 "NC(=N)SCc1ccccc1Cl"                                                    
F06 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(\N)/SCc1ccccc1Cl"                                              
F06 SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)CSC(=N)N)Cl"                                                
F06 InChI            InChI                1.03  "InChI=1S/C8H9ClN2S/c9-7-4-2-1-3-6(7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)" 
F06 InChIKey         InChI                1.03  SFKYKNIIEFCNBX-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 
F06 "SYSTEMATIC NAME" ACDLabs              12.01 "2-chlorobenzyl carbamimidothioate"         
F06 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2-chlorophenyl)methyl carbamimidothioate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
F06 "Create component"     2010-11-16 RCSB 
F06 "Modify aromatic_flag" 2011-06-04 RCSB 
F06 "Modify descriptor"    2011-06-04 RCSB 
# 
