data_411
# 
_chem_comp.id                                    411 
_chem_comp.name                                  3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H22 Br N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-01-24 
_chem_comp.pdbx_modified_date                    2008-12-05 
_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                        516.389 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     411 
_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        2ZE1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
411 C1   C1   C  0 1 Y N N 18.594 -12.790 17.435 8.862  0.192  -1.205 C1   411 1  
411 C2   C2   C  0 1 Y N N 18.374 -12.004 18.573 8.703  -1.182 -1.174 C2   411 2  
411 C3   C3   C  0 1 Y N N 17.132 -11.377 18.767 7.473  -1.731 -0.874 C3   411 3  
411 C4   C4   C  0 1 Y N N 16.099 -11.542 17.825 6.388  -0.896 -0.601 C4   411 4  
411 C5   C5   C  0 1 Y N N 16.333 -12.337 16.685 6.556  0.489  -0.633 C5   411 5  
411 C6   C6   C  0 1 Y N N 17.575 -12.959 16.490 7.792  1.025  -0.930 C6   411 6  
411 C7   C7   C  0 1 Y N N 14.806 -10.882 18.027 5.068  -1.477 -0.279 C7   411 7  
411 C8   C8   C  0 1 Y N N 13.831 -11.133 18.980 4.840  -2.737 0.192  C8   411 8  
411 C9   C9   C  0 1 Y N N 12.759 -10.229 18.773 3.460  -2.883 0.363  C9   411 9  
411 C10  C10  C  0 1 Y N N 13.069 -9.433  17.678 2.871  -1.709 -0.008 C10  411 10 
411 N1   N1   N  0 1 Y N N 14.325 -9.847  17.239 3.858  -0.840 -0.398 N1   411 11 
411 C11  C11  C  0 1 N N N 15.044 -9.257  16.115 3.654  0.531  -0.870 C11  411 12 
411 C12  C12  C  0 1 N N N 15.688 -7.989  16.606 3.700  1.478  0.302  C12  411 13 
411 O1   O1   O  0 1 N N N 16.021 -7.787  17.768 3.884  1.049  1.421  O1   411 14 
411 N2   N2   N  0 1 N N N 15.860 -7.012  15.567 3.536  2.802  0.105  N2   411 15 
411 C13  C13  C  0 1 N N N 16.428 -5.751  15.739 3.578  3.670  1.179  C13  411 16 
411 N3   N3   N  0 1 N N N 16.870 -5.365  16.996 3.776  3.209  2.381  N3   411 17 
411 N4   N4   N  0 1 N N N 16.570 -4.892  14.669 3.411  5.019  0.979  N4   411 18 
411 C14  C14  C  0 1 Y N N 12.292 -8.341  17.064 1.422  -1.421 0.013  C14  411 19 
411 C15  C15  C  0 1 Y N N 11.158 -8.559  16.259 0.500  -2.470 -0.007 C15  411 20 
411 C16  C16  C  0 1 Y N N 10.462 -7.472  15.688 -0.851 -2.199 0.018  C16  411 21 
411 C17  C17  C  0 1 Y N N 10.905 -6.154  15.911 -1.296 -0.882 0.062  C17  411 22 
411 C18  C18  C  0 1 Y N N 12.034 -5.948  16.717 -0.382 0.164  0.082  C18  411 23 
411 C19  C19  C  0 1 Y N N 12.720 -7.022  17.281 0.971  -0.100 0.057  C19  411 24 
411 N5   N5   N  0 1 N N N 10.313 -4.952  15.440 -2.667 -0.611 0.087  N5   411 25 
411 C20  C20  C  0 1 N N N 8.958  -4.640  15.373 -3.510 -1.454 0.715  C20  411 26 
411 O2   O2   O  0 1 N N N 8.009  -5.346  15.683 -3.071 -2.400 1.339  O2   411 27 
411 C21  C21  C  0 1 Y N N 8.637  -3.281  14.872 -4.970 -1.229 0.645  C21  411 28 
411 C22  C22  C  0 1 Y N N 7.531  -2.569  15.376 -5.845 -2.101 1.294  C22  411 29 
411 C23  C23  C  0 1 Y N N 7.249  -1.282  14.902 -7.206 -1.885 1.225  C23  411 30 
411 C24  C24  C  0 1 Y N N 8.065  -0.705  13.925 -7.704 -0.808 0.514  C24  411 31 
411 C25  C25  C  0 1 Y N N 9.165  -1.418  13.437 -6.841 0.061  -0.132 C25  411 32 
411 C26  C26  C  0 1 Y N N 9.461  -2.701  13.897 -5.477 -0.140 -0.066 C26  411 33 
411 BR   BR   BR 0 0 N N N 10.277 -0.650  12.121 -7.532 1.535  -1.095 BR   411 34 
411 H1   H1   H  0 1 N N N 19.552 -13.267 17.286 9.827  0.616  -1.440 H1   411 35 
411 H2   H2   H  0 1 N N N 19.160 -11.880 19.303 9.543  -1.827 -1.386 H2   411 36 
411 H3   H3   H  0 1 N N N 16.969 -10.766 19.642 7.350  -2.804 -0.851 H3   411 37 
411 H5   H5   H  0 1 N N N 15.548 -12.469 15.955 5.720  1.141  -0.423 H5   411 38 
411 H6   H6   H  0 1 N N N 17.745 -13.567 15.613 7.923  2.096  -0.955 H6   411 39 
411 H8   H8   H  0 1 N N N 13.880 -11.889 19.750 5.591  -3.486 0.396  H8   411 40 
411 H9   H9   H  0 1 N N N 11.857 -10.170 19.364 2.951  -3.765 0.723  H9   411 41 
411 H11  H11  H  0 1 N N N 14.346 -9.034  15.294 4.440  0.792  -1.579 H11  411 42 
411 H11A H11A H  0 0 N N N 15.804 -9.954  15.734 2.684  0.607  -1.360 H11A 411 43 
411 HN2  HN2  H  0 1 N N N 15.548 -7.256  14.649 3.388  3.145  -0.790 HN2  411 44 
411 HN3  HN3  H  0 1 N N N 17.253 -4.443  16.942 3.805  3.819  3.135  HN3  411 45 
411 HN4  HN4  H  0 1 N N N 16.214 -5.331  13.844 3.263  5.362  0.084  HN4  411 46 
411 HN4A HN4A H  0 0 N N N 16.966 -3.975  14.711 3.440  5.628  1.734  HN4A 411 47 
411 H15  H15  H  0 1 N N N 10.817 -9.568  16.077 0.845  -3.493 -0.041 H15  411 48 
411 H16  H16  H  0 1 N N N 9.588  -7.651  15.079 -1.565 -3.009 0.003  H16  411 49 
411 H18  H18  H  0 1 N N N 12.377 -4.941  16.904 -0.731 1.186  0.116  H18  411 50 
411 H19  H19  H  0 1 N N N 13.591 -6.837  17.892 1.681  0.713  0.076  H19  411 51 
411 HN5  HN5  H  0 1 N N N 10.944 -4.246  15.118 -3.012 0.185  -0.347 HN5  411 52 
411 H22  H22  H  0 1 N N N 6.900  -3.017  16.129 -5.458 -2.943 1.849  H22  411 53 
411 H23  H23  H  0 1 N N N 6.402  -0.736  15.291 -7.885 -2.559 1.726  H23  411 54 
411 H24  H24  H  0 1 N N N 7.848  0.284   13.550 -8.770 -0.643 0.464  H24  411 55 
411 H26  H26  H  0 1 N N N 10.312 -3.240  13.508 -4.805 0.538  -0.571 H26  411 56 
# 
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 
411 BR  C25  SING Y N 1  
411 C25 C26  DOUB N N 2  
411 C25 C24  SING Y N 3  
411 C26 C21  SING N N 4  
411 C24 C23  DOUB N N 5  
411 N4  C13  SING N N 6  
411 C21 C20  SING Y N 7  
411 C21 C22  DOUB Y N 8  
411 C23 C22  SING N N 9  
411 C20 N5   SING Y N 10 
411 C20 O2   DOUB Y N 11 
411 N5  C17  SING N N 12 
411 N2  C13  SING Y N 13 
411 N2  C12  SING N N 14 
411 C16 C17  DOUB Y N 15 
411 C16 C15  SING N N 16 
411 C13 N3   DOUB Y N 17 
411 C17 C18  SING Y N 18 
411 C11 C12  SING Y N 19 
411 C11 N1   SING N N 20 
411 C15 C14  DOUB N N 21 
411 C6  C5   DOUB N N 22 
411 C6  C1   SING N N 23 
411 C12 O1   DOUB N N 24 
411 C5  C4   SING N N 25 
411 C18 C19  DOUB N N 26 
411 C14 C19  SING N N 27 
411 C14 C10  SING N N 28 
411 N1  C10  SING N N 29 
411 N1  C7   SING N N 30 
411 C1  C2   DOUB N N 31 
411 C10 C9   DOUB N N 32 
411 C4  C7   SING Y N 33 
411 C4  C3   DOUB N N 34 
411 C7  C8   DOUB Y N 35 
411 C2  C3   SING N N 36 
411 C9  C8   SING Y N 37 
411 C1  H1   SING Y N 38 
411 C2  H2   SING N N 39 
411 C3  H3   SING Y N 40 
411 C5  H5   SING Y N 41 
411 C6  H6   SING N N 42 
411 C8  H8   SING N N 43 
411 C9  H9   SING N N 44 
411 C11 H11  SING N N 45 
411 C11 H11A SING N N 46 
411 N2  HN2  SING N N 47 
411 N3  HN3  SING N N 48 
411 N4  HN4  SING Y N 49 
411 N4  HN4A SING N N 50 
411 C15 H15  SING Y N 51 
411 C16 H16  SING N N 52 
411 C18 H18  SING Y N 53 
411 C19 H19  SING N N 54 
411 N5  HN5  SING Y N 55 
411 C22 H22  SING Y N 56 
411 C23 H23  SING Y N 57 
411 C24 H24  SING N N 58 
411 C26 H26  SING N N 59 
# 
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 
411 SMILES           ACDLabs              10.04 O=C(NC(=[N@H])N)Cn3c(ccc3c2ccc(NC(=O)c1cccc(Br)c1)cc2)c4ccccc4                                                                                                                                 
411 InChI            InChI                1.02b InChI=1/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)/f/h28,30-31H,29H2/b28-26+ 
411 InChIKey         InChI                1.02b XWWAMKGNSKOVNS-GLWOYNBDDS                                                                                                                                                                      
411 SMILES_CANONICAL CACTVS               3.341 NC(=N)NC(=O)Cn1c(ccc1c2ccc(NC(=O)c3cccc(Br)c3)cc2)c4ccccc4                                                                                                                                     
411 SMILES           CACTVS               3.341 NC(=N)NC(=O)Cn1c(ccc1c2ccc(NC(=O)c3cccc(Br)c3)cc2)c4ccccc4                                                                                                                                     
411 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\N)/NC(=O)Cn1c(ccc1c2ccc(cc2)NC(=O)c3cccc(c3)Br)c4ccccc4                                                                                                                               
411 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)NC(=O)Cn1c(ccc1c2ccc(cc2)NC(=O)c3cccc(c3)Br)c4ccccc4                                                                                                                                  
# 
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 
411 "SYSTEMATIC NAME" ACDLabs              10.04 3-bromo-N-{4-[1-(2-carbamimidamido-2-oxoethyl)-5-phenyl-1H-pyrrol-2-yl]phenyl}benzamide 
411 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide   
# 
