data_RJ6
# 
_chem_comp.id                                    RJ6 
_chem_comp.name                                  "N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H15 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         {[(3,5-dimethoxyanilino)(imino)methyl]amino}methanimidamide 
_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                        237.258 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RJ6 
_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        3DG8 
_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 
RJ6 C1   C1   C 0 1 Y N N 26.986 4.903 62.198 2.475  0.968  -0.232 C1   RJ6 1  
RJ6 C2   C2   C 0 1 Y N N 27.513 5.950 62.836 2.516  -0.398 0.007  C2   RJ6 2  
RJ6 C3   C3   C 0 1 Y N N 28.356 6.847 62.332 1.380  -1.059 0.451  C3   RJ6 3  
RJ6 C4   C4   C 0 1 Y N N 28.737 6.673 60.984 0.204  -0.354 0.657  C4   RJ6 4  
RJ6 C5   C5   C 0 1 Y N N 28.239 5.585 60.256 0.163  1.013  0.418  C5   RJ6 5  
RJ6 C6   C6   C 0 1 Y N N 27.357 4.712 60.875 1.301  1.674  -0.022 C6   RJ6 6  
RJ6 O7   O7   O 0 1 N N N 26.121 4.166 62.946 3.589  1.614  -0.668 O7   RJ6 7  
RJ6 C8   C8   C 0 1 N N N 25.342 3.039 62.695 4.765  0.825  -0.857 C8   RJ6 8  
RJ6 O9   O9   O 0 1 N N N 28.656 7.815 63.250 1.420  -2.397 0.683  O9   RJ6 9  
RJ6 C10  C10  C 0 1 N N N 28.502 9.174 62.957 2.665  -3.059 0.450  C10  RJ6 10 
RJ6 N11  N11  N 0 1 N N N 28.577 5.354 58.955 -1.024 1.724  0.625  N11  RJ6 11 
RJ6 C12  C12  C 0 1 N N N 29.527 4.532 58.421 -2.236 1.139  0.338  C12  RJ6 12 
RJ6 N13  N13  N 0 1 N N N 29.812 4.670 57.107 -2.277 -0.100 -0.269 N13  RJ6 13 
RJ6 C14  C14  C 0 1 N N N 29.217 5.381 56.132 -3.492 -0.689 -0.551 C14  RJ6 14 
RJ6 N15  N15  N 0 1 N N N 28.389 6.412 56.396 -3.534 -1.956 -1.084 N15  RJ6 15 
RJ6 N16  N16  N 0 1 N N N 30.124 3.663 59.168 -3.344 1.754  0.638  N16  RJ6 16 
RJ6 N17  N17  N 0 1 N N N 29.448 5.058 54.906 -4.599 -0.046 -0.312 N17  RJ6 17 
RJ6 H2   H2   H 0 1 N N N 27.225 6.083 63.868 3.432  -0.947 -0.154 H2   RJ6 18 
RJ6 H4   H4   H 0 1 N N N 29.410 7.376 60.516 -0.681 -0.869 1.002  H4   RJ6 19 
RJ6 H6   H6   H 0 1 N N N 26.955 3.876 60.322 1.270  2.738  -0.207 H6   RJ6 20 
RJ6 H8   H8   H 0 1 N N N 25.137 2.967 61.617 5.578  1.463  -1.205 H8   RJ6 21 
RJ6 H8A  H8A  H 0 1 N N N 25.882 2.139 63.026 5.047  0.360  0.087  H8A  RJ6 22 
RJ6 H8B  H8B  H 0 1 N N N 24.392 3.120 63.244 4.567  0.051  -1.599 H8B  RJ6 23 
RJ6 H10  H10  H 0 1 N N N 28.462 9.749 63.894 2.952  -2.935 -0.594 H10  RJ6 24 
RJ6 H10A H10A H 0 0 N N N 29.354 9.517 62.352 3.432  -2.627 1.092  H10A RJ6 25 
RJ6 H10B H10B H 0 0 N N N 27.569 9.324 62.394 2.559  -4.121 0.674  H10B RJ6 26 
RJ6 HN11 HN11 H 0 0 N N N 28.043 5.870 58.285 -0.992 2.629  0.972  HN11 RJ6 27 
RJ6 HN13 HN13 H 0 0 N N N 30.610 4.149 56.805 -1.452 -0.555 -0.498 HN13 RJ6 28 
RJ6 HN15 HN15 H 0 0 N N N 28.299 6.551 57.382 -2.715 -2.463 -1.194 HN15 RJ6 29 
RJ6 HN1A HN1A H 0 0 N N N 27.928 6.963 55.700 -4.383 -2.342 -1.350 HN1A RJ6 30 
RJ6 HN16 HN16 H 0 0 N N N 29.770 3.726 60.101 -3.316 2.655  0.998  HN16 RJ6 31 
RJ6 HN17 HN17 H 0 0 N N N 28.950 5.659 54.281 -5.453 -0.460 -0.511 HN17 RJ6 32 
# 
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 
RJ6 C6  C1   DOUB Y N 1  
RJ6 C1  C2   SING N N 2  
RJ6 C1  O7   SING N N 3  
RJ6 C3  C2   DOUB Y N 4  
RJ6 C2  H2   SING N N 5  
RJ6 C4  C3   SING Y N 6  
RJ6 C3  O9   SING N N 7  
RJ6 C5  C4   DOUB Y N 8  
RJ6 C4  H4   SING Y N 9  
RJ6 N11 C5   SING Y N 10 
RJ6 C5  C6   SING N N 11 
RJ6 C6  H6   SING N N 12 
RJ6 C8  O7   SING N N 13 
RJ6 C8  H8   SING N N 14 
RJ6 C8  H8A  SING N N 15 
RJ6 C8  H8B  SING N N 16 
RJ6 C10 O9   SING N N 17 
RJ6 C10 H10  SING N N 18 
RJ6 C10 H10A SING N N 19 
RJ6 C10 H10B SING N N 20 
RJ6 C12 N11  SING N N 21 
RJ6 N11 HN11 SING N N 22 
RJ6 N13 C12  SING N N 23 
RJ6 C12 N16  DOUB N N 24 
RJ6 C14 N13  SING N N 25 
RJ6 N13 HN13 SING N N 26 
RJ6 N17 C14  DOUB N N 27 
RJ6 C14 N15  SING N N 28 
RJ6 N15 HN15 SING N N 29 
RJ6 N15 HN1A SING N N 30 
RJ6 N16 HN16 SING N N 31 
RJ6 N17 HN17 SING N N 32 
# 
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 
RJ6 SMILES           ACDLabs              10.04 O(c1cc(cc(OC)c1)NC(=[N@H])NC(=[N@H])N)C                                                                                         
RJ6 InChI            InChI                1.02b InChI=1/C10H15N5O2/c1-16-7-3-6(4-8(5-7)17-2)14-10(13)15-9(11)12/h3-5H,1-2H3,(H6,11,12,13,14,15)/f/h11,13-15H,12H2/b11-9+,13-10+ 
RJ6 InChIKey         InChI                1.02b VQKIGKHIRBCYNE-RMNHTIOHDO                                                                                                       
RJ6 SMILES_CANONICAL CACTVS               3.341 COc1cc(NC(=N)NC(N)=N)cc(OC)c1                                                                                                   
RJ6 SMILES           CACTVS               3.341 COc1cc(NC(=N)NC(N)=N)cc(OC)c1                                                                                                   
RJ6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\N)/N/C(=N/[H])/Nc1cc(cc(c1)OC)OC                                                                                       
RJ6 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)NC(=N[H])Nc1cc(cc(c1)OC)OC                                                                                             
# 
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 
RJ6 "SYSTEMATIC NAME" ACDLabs              10.04 "N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide" 
RJ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-carbamimidoyl-1-(3,5-dimethoxyphenyl)guanidine     
# 
