data_RKA
# 
_chem_comp.id                                    RKA 
_chem_comp.name                                  "N,N'-(1H-PYRROLE-2,5-DIYLDI-4,1-PHENYLENE)DIBENZENECARBOXIMIDAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H25 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-05-11 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        455.553 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RKA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
RKA C1   C1   C 0 1 Y N N 6.924  23.708 8.591  -0.724  -3.264 0.109  C1   RKA 1  
RKA C2   C2   C 0 1 Y N N 6.689  22.990 9.743  0.672   -3.295 0.205  C2   RKA 2  
RKA C3   C3   C 0 1 Y N N 7.849  22.254 10.049 1.123   -2.012 0.090  C3   RKA 3  
RKA N4   N4   N 0 1 Y N N 8.817  22.538 9.062  0.037   -1.191 -0.080 N4   RKA 4  
RKA C5   C5   C 0 1 Y N N 8.241  23.441 8.154  -1.097  -1.963 -0.071 C5   RKA 5  
RKA C6   C6   C 0 1 Y N N 8.077  21.366 11.139 2.536   -1.583 0.139  C6   RKA 6  
RKA C7   C7   C 0 1 Y N N 7.071  21.030 12.065 2.995   -0.588 -0.727 C7   RKA 7  
RKA C8   C8   C 0 1 Y N N 7.335  20.160 13.116 4.313   -0.186 -0.675 C8   RKA 8  
RKA C9   C9   C 0 1 Y N N 8.612  19.604 13.276 5.186   -0.777 0.231  C9   RKA 9  
RKA C10  C10  C 0 1 Y N N 9.626  19.923 12.375 4.733   -1.772 1.091  C10  RKA 10 
RKA C11  C11  C 0 1 Y N N 9.356  20.792 11.322 3.416   -2.174 1.048  C11  RKA 11 
RKA C12  C12  C 0 1 Y N N 8.889  23.994 7.009  -2.482  -1.472 -0.224 C12  RKA 12 
RKA C13  C13  C 0 1 Y N N 8.219  24.956 6.225  -3.402  -2.196 -0.984 C13  RKA 13 
RKA C14  C14  C 0 1 Y N N 8.821  25.512 5.110  -4.693  -1.735 -1.124 C14  RKA 14 
RKA C15  C15  C 0 1 Y N N 10.109 25.135 4.725  -5.080  -0.550 -0.509 C15  RKA 15 
RKA C16  C16  C 0 1 Y N N 10.790 24.185 5.480  -4.165  0.177  0.245  C16  RKA 16 
RKA C17  C17  C 0 1 Y N N 10.185 23.628 6.606  -2.874  -0.281 0.393  C17  RKA 17 
RKA N18  N18  N 0 1 N N N 10.771 25.705 3.549  -6.390  -0.085 -0.652 N18  RKA 18 
RKA C19  C19  C 0 1 N N N 11.639 25.107 2.549  -7.001  0.587  0.385  C19  RKA 19 
RKA N20  N20  N 0 1 N N N 11.804 23.853 2.480  -6.396  0.701  1.533  N20  RKA 20 
RKA C21  C21  C 0 1 Y N N 12.357 26.021 1.574  -8.344  1.179  0.194  C21  RKA 21 
RKA C22  C22  C 0 1 Y N N 12.622 25.587 0.265  -8.965  1.859  1.242  C22  RKA 22 
RKA C23  C23  C 0 1 Y N N 13.281 26.427 -0.630 -10.217 2.409  1.058  C23  RKA 23 
RKA C24  C24  C 0 1 Y N N 13.681 27.702 -0.226 -10.857 2.285  -0.162 C24  RKA 24 
RKA C25  C25  C 0 1 Y N N 13.405 28.140 1.073  -10.247 1.611  -1.205 C25  RKA 25 
RKA C26  C26  C 0 1 Y N N 12.750 27.307 1.973  -8.992  1.063  -1.035 C26  RKA 26 
RKA N27  N27  N 0 1 N N N 8.958  18.683 14.359 6.523   -0.371 0.277  N27  RKA 27 
RKA C28  C28  C 0 1 N N N 9.972  18.628 15.395 6.854   0.941  0.014  C28  RKA 28 
RKA N29  N29  N 0 1 N N N 11.013 19.355 15.421 5.916   1.825  -0.170 N29  RKA 29 
RKA C30  C30  C 0 1 Y N N 9.757  17.626 16.520 8.277   1.345  -0.057 C30  RKA 30 
RKA C31  C31  C 0 1 Y N N 9.293  16.338 16.223 8.615   2.672  -0.323 C31  RKA 31 
RKA C32  C32  C 0 1 Y N N 9.092  15.413 17.246 9.943   3.042  -0.388 C32  RKA 32 
RKA C33  C33  C 0 1 Y N N 9.358  15.784 18.562 10.937  2.101  -0.192 C33  RKA 33 
RKA C34  C34  C 0 1 Y N N 9.819  17.062 18.862 10.608  0.783  0.071  C34  RKA 34 
RKA C35  C35  C 0 1 Y N N 10.020 17.990 17.846 9.284   0.402  0.145  C35  RKA 35 
RKA H1   H1   H 0 1 N N N 6.219  24.365 8.103  -1.386  -4.115 0.161  H1   RKA 36 
RKA H2   H2   H 0 1 N N N 5.772  22.992 10.313 1.281   -4.175 0.348  H2   RKA 37 
RKA HN4  HN4  H 0 1 N N N 9.744  22.164 9.017  0.066   -0.227 -0.188 HN4  RKA 38 
RKA H7   H7   H 0 1 N N N 6.083  21.453 11.957 2.317   -0.128 -1.431 H7   RKA 39 
RKA H8   H8   H 0 1 N N N 6.550  19.910 13.815 4.668   0.586  -1.341 H8   RKA 40 
RKA H10  H10  H 0 1 N N N 10.613 19.500 12.493 5.414   -2.228 1.793  H10  RKA 41 
RKA H11  H11  H 0 1 N N N 10.145 21.035 10.626 3.065   -2.947 1.716  H11  RKA 42 
RKA H13  H13  H 0 1 N N N 7.221  25.263 6.499  -3.102  -3.118 -1.462 H13  RKA 43 
RKA H14  H14  H 0 1 N N N 8.286  26.249 4.529  -5.405  -2.295 -1.712 H14  RKA 44 
RKA H16  H16  H 0 1 N N N 11.786 23.880 5.194  -4.469  1.097  0.721  H16  RKA 45 
RKA H17  H17  H 0 1 N N N 10.727 22.895 7.185  -2.165  0.282  0.982  H17  RKA 46 
RKA HN18 HN18 H 0 0 N N N 10.594 26.679 3.410  -6.870  -0.236 -1.482 HN18 RKA 47 
RKA HN20 HN20 H 0 0 N N N 11.246 23.451 3.206  -6.825  1.174  2.263  HN20 RKA 48 
RKA H22  H22  H 0 1 N N N 12.314 24.600 -0.048 -8.466  1.956  2.195  H22  RKA 49 
RKA H23  H23  H 0 1 N N N 13.482 26.092 -1.637 -10.699 2.936  1.868  H23  RKA 50 
RKA H24  H24  H 0 1 N N N 14.203 28.349 -0.916 -11.838 2.716  -0.301 H24  RKA 51 
RKA H25  H25  H 0 1 N N N 13.703 29.132 1.379  -10.752 1.518  -2.155 H25  RKA 52 
RKA H26  H26  H 0 1 N N N 12.544 27.649 2.977  -8.517  0.537  -1.850 H26  RKA 53 
RKA HN27 HN27 H 0 0 N N N 8.342  17.896 14.394 7.217   -1.013 0.493  HN27 RKA 54 
RKA HN29 HN29 H 0 0 N N N 11.571 19.148 16.225 6.149   2.749  -0.355 HN29 RKA 55 
RKA H31  H31  H 0 1 N N N 9.091  16.061 15.199 7.840   3.408  -0.477 H31  RKA 56 
RKA H32  H32  H 0 1 N N N 8.734  14.419 17.021 10.206  4.070  -0.594 H32  RKA 57 
RKA H33  H33  H 0 1 N N N 9.205  15.071 19.359 11.975  2.395  -0.246 H33  RKA 58 
RKA H34  H34  H 0 1 N N N 10.021 17.334 19.887 11.388  0.053  0.223  H34  RKA 59 
RKA H35  H35  H 0 1 N N N 10.376 18.983 18.078 9.028   -0.627 0.352  H35  RKA 60 
# 
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 
RKA C1  C2   SING Y N 1  
RKA C1  C5   DOUB Y N 2  
RKA C1  H1   SING N N 3  
RKA C2  C3   DOUB Y N 4  
RKA C2  H2   SING N N 5  
RKA C3  N4   SING Y N 6  
RKA C3  C6   SING N N 7  
RKA N4  C5   SING Y N 8  
RKA N4  HN4  SING N N 9  
RKA C5  C12  SING N N 10 
RKA C6  C7   SING Y N 11 
RKA C6  C11  DOUB Y N 12 
RKA C7  C8   DOUB Y N 13 
RKA C7  H7   SING N N 14 
RKA C8  C9   SING Y N 15 
RKA C8  H8   SING N N 16 
RKA C9  C10  DOUB Y N 17 
RKA C9  N27  SING N N 18 
RKA C10 C11  SING Y N 19 
RKA C10 H10  SING N N 20 
RKA C11 H11  SING N N 21 
RKA C12 C13  DOUB Y N 22 
RKA C12 C17  SING Y N 23 
RKA C13 C14  SING Y N 24 
RKA C13 H13  SING N N 25 
RKA C14 C15  DOUB Y N 26 
RKA C14 H14  SING N N 27 
RKA C15 C16  SING Y N 28 
RKA C15 N18  SING N N 29 
RKA C16 C17  DOUB Y N 30 
RKA C16 H16  SING N N 31 
RKA C17 H17  SING N N 32 
RKA N18 C19  SING N N 33 
RKA N18 HN18 SING N N 34 
RKA C19 N20  DOUB N Z 35 
RKA C19 C21  SING N N 36 
RKA N20 HN20 SING N N 37 
RKA C21 C22  DOUB Y N 38 
RKA C21 C26  SING Y N 39 
RKA C22 C23  SING Y N 40 
RKA C22 H22  SING N N 41 
RKA C23 C24  DOUB Y N 42 
RKA C23 H23  SING N N 43 
RKA C24 C25  SING Y N 44 
RKA C24 H24  SING N N 45 
RKA C25 C26  DOUB Y N 46 
RKA C25 H25  SING N N 47 
RKA C26 H26  SING N N 48 
RKA N27 C28  SING N N 49 
RKA N27 HN27 SING N N 50 
RKA C28 N29  DOUB N E 51 
RKA C28 C30  SING N N 52 
RKA N29 HN29 SING N N 53 
RKA C30 C31  DOUB Y N 54 
RKA C30 C35  SING Y N 55 
RKA C31 C32  SING Y N 56 
RKA C31 H31  SING N N 57 
RKA C32 C33  DOUB Y N 58 
RKA C32 H32  SING N N 59 
RKA C33 C34  SING Y N 60 
RKA C33 H33  SING N N 61 
RKA C34 C35  DOUB Y N 62 
RKA C34 H34  SING N N 63 
RKA C35 H35  SING N N 64 
# 
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 
RKA SMILES           ACDLabs              10.04 [N@H]=C(c1ccccc1)Nc5ccc(c4ccc(c3ccc(NC(=[N@H])c2ccccc2)cc3)n4)cc5                                                                                                                        
RKA InChI            InChI                1.02b InChI=1/C30H25N5/c31-29(23-7-3-1-4-8-23)33-25-15-11-21(12-16-25)27-19-20-28(35-27)22-13-17-26(18-14-22)34-30(32)24-9-5-2-6-10-24/h1-20,35H,(H2,31,33)(H2,32,34)/f/h31-34H/b31-29-,32-30+ 
RKA InChIKey         InChI                1.02b AXUZUHYCWFMCLV-OAGXNTFLDX                                                                                                                                                                
RKA SMILES_CANONICAL CACTVS               3.341 N=C(Nc1ccc(cc1)c2[nH]c(cc2)c3ccc(NC(=N)c4ccccc4)cc3)c5ccccc5                                                                                                                             
RKA SMILES           CACTVS               3.341 N=C(Nc1ccc(cc1)c2[nH]c(cc2)c3ccc(NC(=N)c4ccccc4)cc3)c5ccccc5                                                                                                                             
RKA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/c1ccccc1)\Nc2ccc(cc2)c3ccc([nH]3)c4ccc(cc4)N/C(=N/[H])/c5ccccc5                                                                                                                 
RKA SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(c1ccccc1)Nc2ccc(cc2)c3ccc([nH]3)c4ccc(cc4)NC(=N[H])c5ccccc5                                                                                                                       
# 
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 
RKA "SYSTEMATIC NAME" ACDLabs              10.04 "N,N'-(1H-pyrrole-2,5-diyldibenzene-4,1-diyl)dibenzenecarboximidamide"                      
RKA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[4-[5-[4-[(phenylcarbonimidoyl)amino]phenyl]-1H-pyrrol-2-yl]phenyl]benzenecarboximidamide 
# 
