data_RJ1
# 
_chem_comp.id                                    RJ1 
_chem_comp.name                                  "N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 Cl F3 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-{[{[amino(imino)methyl]amino}(imino)methyl]amino}-1-chloro-4-(trifluoromethyl)benzene 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-17 
_chem_comp.pdbx_modified_date                    2009-01-23 
_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                        279.649 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RJ1 
_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        3DGA 
_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 
RJ1 C1   C1   C  0 1 Y N N 33.117 -30.839 6.381  2.208  0.108  0.065  C1   RJ1 1  
RJ1 C2   C2   C  0 1 Y N N 32.858 -32.148 6.640  2.419  1.466  -0.090 C2   RJ1 2  
RJ1 C3   C3   C  0 1 Y N N 31.662 -32.532 7.098  1.344  2.332  -0.168 C3   RJ1 3  
RJ1 C4   C4   C  0 1 Y N N 30.645 -31.623 7.297  0.054  1.842  -0.090 C4   RJ1 4  
RJ1 C5   C5   C  0 1 Y N N 30.847 -30.252 7.048  -0.162 0.479  0.066  C5   RJ1 5  
RJ1 C6   C6   C  0 1 Y N N 32.103 -29.880 6.577  0.921  -0.388 0.144  C6   RJ1 6  
RJ1 CL7  CL7  CL 0 0 N N N 29.197 -32.239 7.868  -1.296 2.930  -0.187 CL7  RJ1 7  
RJ1 C8   C8   C  0 1 N N N 34.475 -30.484 5.873  3.382  -0.832 0.143  C8   RJ1 8  
RJ1 F9   F9   F  0 1 N N N 34.572 -29.192 5.430  3.044  -1.937 0.932  F9   RJ1 9  
RJ1 F10  F10  F  0 1 N N N 35.400 -30.720 6.888  3.720  -1.264 -1.144 F10  RJ1 10 
RJ1 F11  F11  F  0 1 N N N 34.839 -31.297 4.784  4.474  -0.169 0.714  F11  RJ1 11 
RJ1 N12  N12  N  0 1 N N N 29.782 -29.308 7.249  -1.466 -0.021 0.146  N12  RJ1 12 
RJ1 C13  C13  C  0 1 N N N 28.601 -28.889 7.898  -1.766 -1.251 -0.393 C13  RJ1 13 
RJ1 N14  N14  N  0 1 N N N 28.335 -27.623 8.314  -3.071 -1.698 -0.407 N14  RJ1 14 
RJ1 C15  C15  C  0 1 N N N 28.923 -26.423 8.393  -4.058 -0.965 0.217  C15  RJ1 15 
RJ1 N16  N16  N  0 1 N N N 28.744 -25.603 9.435  -5.334 -1.468 0.309  N16  RJ1 16 
RJ1 N17  N17  N  0 1 N N N 27.654 -29.754 8.102  -0.818 -1.993 -0.890 N17  RJ1 17 
RJ1 N18  N18  N  0 1 N N N 29.654 -26.036 7.411  -3.782 0.205  0.720  N18  RJ1 18 
RJ1 H2   H2   H  0 1 N N N 33.628 -32.887 6.474  3.426  1.851  -0.151 H2   RJ1 19 
RJ1 H3   H3   H  0 1 N N N 31.489 -33.575 7.316  1.513  3.392  -0.289 H3   RJ1 20 
RJ1 H6   H6   H  0 1 N N N 32.303 -28.841 6.359  0.757  -1.448 0.265  H6   RJ1 21 
RJ1 HN12 HN12 H  0 0 N N N 29.977 -28.575 6.597  -2.159 0.500  0.581  HN12 RJ1 22 
RJ1 HN14 HN14 H  0 0 N N N 27.404 -27.571 8.676  -3.295 -2.529 -0.856 HN14 RJ1 23 
RJ1 HN16 HN16 H  0 0 N N N 28.145 -26.020 10.118 -5.525 -2.368 0.001  HN16 RJ1 24 
RJ1 HN1A HN1A H  0 0 N N N 29.155 -24.695 9.519  -6.045 -0.923 0.683  HN1A RJ1 25 
RJ1 HN17 HN17 H  0 0 N N N 26.887 -29.313 8.568  -1.038 -2.827 -1.335 HN17 RJ1 26 
RJ1 HN18 HN18 H  0 0 N N N 30.036 -25.129 7.587  -4.476 0.720  1.159  HN18 RJ1 27 
# 
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 
RJ1 C8  C1   SING Y N 1  
RJ1 C1  C6   DOUB Y N 2  
RJ1 C1  C2   SING Y N 3  
RJ1 C2  C3   DOUB N N 4  
RJ1 C2  H2   SING Y N 5  
RJ1 C3  C4   SING N N 6  
RJ1 C3  H3   SING N N 7  
RJ1 C5  C4   DOUB Y N 8  
RJ1 C4  CL7  SING N N 9  
RJ1 C6  C5   SING Y N 10 
RJ1 C5  N12  SING N N 11 
RJ1 C6  H6   SING N N 12 
RJ1 F11 C8   SING N N 13 
RJ1 F9  C8   SING N N 14 
RJ1 C8  F10  SING N N 15 
RJ1 N12 C13  SING N N 16 
RJ1 N12 HN12 SING N N 17 
RJ1 C13 N17  DOUB N N 18 
RJ1 C13 N14  SING N N 19 
RJ1 N14 C15  SING N N 20 
RJ1 N14 HN14 SING N N 21 
RJ1 N18 C15  DOUB N N 22 
RJ1 C15 N16  SING N N 23 
RJ1 N16 HN16 SING N N 24 
RJ1 N16 HN1A SING N N 25 
RJ1 N17 HN17 SING N N 26 
RJ1 N18 HN18 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 
RJ1 SMILES           ACDLabs              10.04 Clc1ccc(cc1NC(=[N@H])NC(=[N@H])N)C(F)(F)F                                                                                   
RJ1 InChI            InChI                1.02b InChI=1/C9H9ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)/f/h14,16-18H,15H2/b14-7+,16-8- 
RJ1 InChIKey         InChI                1.02b IGFTZEOFHWPCDL-XCFHAATEDE                                                                                                   
RJ1 SMILES_CANONICAL CACTVS               3.341 NC(=N)NC(=N)Nc1cc(ccc1Cl)C(F)(F)F                                                                                           
RJ1 SMILES           CACTVS               3.341 NC(=N)NC(=N)Nc1cc(ccc1Cl)C(F)(F)F                                                                                           
RJ1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\N)/N/C(=N\[H])/Nc1cc(ccc1Cl)C(F)(F)F                                                                               
RJ1 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)NC(=N[H])Nc1cc(ccc1Cl)C(F)(F)F                                                                                     
# 
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 
RJ1 "SYSTEMATIC NAME" ACDLabs              10.04 "N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide" 
RJ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-carbamimidoyl-1-[2-chloro-5-(trifluoromethyl)phenyl]guanidine     
# 
