data_CMB
# 
_chem_comp.id                                    CMB 
_chem_comp.name                                  1-(3-carbamimidoylbenzyl)-N-(3,5-dichlorobenzyl)-4-methyl-1H-indole-2-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H22 Cl2 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-05-15 
_chem_comp.pdbx_modified_date                    2009-01-29 
_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                        465.374 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CMB 
_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        1LPZ 
_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 
CMB C1   C1   C  0 1 Y N N 3.902  9.710  25.819 -4.050 3.667  -0.300 C1   CMB 1  
CMB C2   C2   C  0 1 Y N N 5.019  8.944  25.454 -3.785 2.513  0.404  C2   CMB 2  
CMB C3   C3   C  0 1 Y N N 5.324  8.711  24.082 -2.508 1.959  0.368  C3   CMB 3  
CMB C4   C4   C  0 1 Y N N 4.565  9.243  23.041 -1.502 2.588  -0.391 C4   CMB 4  
CMB C5   C5   C  0 1 Y N N 3.402  10.036 23.419 -1.797 3.761  -1.098 C5   CMB 5  
CMB C6   C6   C  0 1 Y N N 3.089  10.241 24.790 -3.056 4.285  -1.047 C6   CMB 6  
CMB N7   N7   N  0 1 Y N N 6.310  7.891  23.550 -1.950 0.845  0.948  N7   CMB 7  
CMB C8   C8   C  0 1 Y N N 6.179  7.963  22.171 -0.623 0.764  0.571  C8   CMB 8  
CMB C9   C9   C  0 1 Y N N 5.102  8.859  21.794 -0.327 1.812  -0.242 C9   CMB 9  
CMB C10  C10  C  0 1 N N N 2.556  10.666 22.388 -0.727 4.442  -1.912 C10  CMB 10 
CMB C11  C11  C  0 1 N N N 6.971  7.233  21.247 0.318  -0.287 0.984  C11  CMB 11 
CMB N12  N12  N  0 1 N N N 6.430  6.910  20.047 1.616  -0.208 0.628  N12  CMB 12 
CMB C13  C13  C  0 1 N N N 7.218  6.150  19.076 2.530  -1.308 0.944  C13  CMB 13 
CMB C14  C14  C  0 1 Y N N 7.525  4.693  19.415 3.911  -0.972 0.443  C14  CMB 14 
CMB C17  C17  C  0 1 N N N 7.173  7.007  24.345 -2.647 -0.101 1.823  C17  CMB 15 
CMB C18  C18  C  0 1 Y N N 8.466  7.643  24.788 -3.375 -1.119 0.984  C18  CMB 16 
CMB C21  C21  C  0 1 Y N N 9.152  8.653  24.080 -2.708 -2.241 0.526  C21  CMB 17 
CMB C22  C22  C  0 1 Y N N 10.443 9.043  24.485 -3.370 -3.180 -0.245 C22  CMB 18 
CMB C23  C23  C  0 1 Y N N 11.008 8.427  25.619 -4.701 -3.002 -0.561 C23  CMB 19 
CMB C24  C24  C  0 1 Y N N 10.273 7.469  26.356 -5.379 -1.872 -0.103 C24  CMB 20 
CMB C25  C25  C  0 1 Y N N 9.009  7.082  25.934 -4.708 -0.932 0.678  C25  CMB 21 
CMB C26  C26  C  0 1 Y N N 8.483  3.996  18.662 4.801  -0.303 1.263  C26  CMB 22 
CMB C27  C27  C  0 1 Y N N 8.718  2.624  18.849 6.069  0.005  0.804  C27  CMB 23 
CMB C28  C28  C  0 1 Y N N 7.985  1.940  19.833 6.447  -0.356 -0.477 C28  CMB 24 
CMB C29  C29  C  0 1 Y N N 7.021  2.614  20.608 5.556  -1.026 -1.297 C29  CMB 25 
CMB C30  C30  C  0 1 Y N N 6.808  3.993  20.397 4.290  -1.338 -0.835 C30  CMB 26 
CMB C31  C31  C  0 1 N N N 10.742 6.855  27.586 -6.808 -1.675 -0.439 C31  CMB 27 
CMB N32  N32  N  0 1 N N N 12.020 6.887  27.970 -7.439 -0.620 -0.010 N32  CMB 28 
CMB CL1  CL1  CL 0 0 N N N 9.843  1.773  17.802 7.185  0.845  1.834  CL1  CMB 29 
CMB CL2  CL2  CL 0 0 N N N 6.032  1.751  21.785 6.030  -1.479 -2.905 CL2  CMB 30 
CMB O45  O45  O  0 1 N N N 8.118  6.882  21.536 -0.074 -1.229 1.646  O45  CMB 31 
CMB N53  N53  N  0 1 N N N 9.822  6.206  28.289 -7.470 -2.609 -1.207 N53  CMB 32 
CMB HC1  HC1  H  0 1 N N N 3.669  9.890  26.858 -5.043 4.092  -0.274 HC1  CMB 33 
CMB HC6  HC6  H  0 1 N N N 2.212  10.814 25.052 -3.281 5.189  -1.593 HC6  CMB 34 
CMB HC9  HC9  H  0 1 N N N 4.789  9.158  20.805 0.632  2.016  -0.694 HC9  CMB 35 
CMB H101 H101 H  0 0 N N N 1.544  10.823 22.789 -0.735 4.045  -2.927 H101 CMB 36 
CMB H102 H102 H  0 0 N N N 2.990  11.635 22.099 -0.919 5.515  -1.939 H102 CMB 37 
CMB H103 H103 H  0 0 N N N 2.503  10.010 21.506 0.247  4.258  -1.458 H103 CMB 38 
CMB H12  H12  H  0 1 N N N 5.496  7.190  19.826 1.944  0.578  0.164  H12  CMB 39 
CMB H131 H131 H  0 0 N N N 6.651  6.148  18.133 2.562  -1.456 2.024  H131 CMB 40 
CMB H132 H132 H  0 0 N N N 8.197  6.651  19.043 2.181  -2.220 0.462  H132 CMB 41 
CMB H171 H171 H  0 0 N N N 6.616  6.710  25.246 -1.922 -0.608 2.461  H171 CMB 42 
CMB H172 H172 H  0 0 N N N 7.440  6.157  23.700 -3.363 0.438  2.444  H172 CMB 43 
CMB H21  H21  H  0 1 N N N 8.687  9.127  23.228 -1.666 -2.384 0.771  H21  CMB 44 
CMB H22  H22  H  0 1 N N N 10.988 9.798  23.938 -2.844 -4.054 -0.600 H22  CMB 45 
CMB H23  H23  H  0 1 N N N 12.009 8.688  25.928 -5.217 -3.735 -1.163 H23  CMB 46 
CMB H251 H251 H  0 0 N N N 8.451  6.347  26.495 -5.229 -0.058 1.040  H251 CMB 47 
CMB H26  H26  H  0 1 N N N 9.055  4.530  17.918 4.505  -0.022 2.263  H26  CMB 48 
CMB H28  H28  H  0 1 N N N 8.162  0.887  19.997 7.436  -0.115 -0.836 H28  CMB 49 
CMB H30  H30  H  0 1 N N N 6.082  4.517  21.001 3.597  -1.864 -1.474 H30  CMB 50 
CMB H32  H32  H  0 1 N N N 12.119 6.406  28.841 -8.374 -0.491 -0.230 H32  CMB 51 
CMB H531 H531 H  0 0 N N N 8.937  6.279  27.829 -7.000 -3.395 -1.527 H531 CMB 52 
CMB H532 H532 H  0 0 N N N 9.988  5.719  29.146 -8.406 -2.479 -1.428 H532 CMB 53 
CMB HC2  HC2  H  0 1 N N N 5.654  8.527  26.221 -4.565 2.040  0.982  HC2  CMB 54 
# 
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 
CMB C1  C2   DOUB Y N 1  
CMB C1  C6   SING Y N 2  
CMB C1  HC1  SING N N 3  
CMB C2  C3   SING Y N 4  
CMB C3  C4   DOUB N N 5  
CMB C3  N7   SING Y N 6  
CMB C4  C5   SING Y N 7  
CMB C4  C9   SING Y N 8  
CMB C5  C6   DOUB Y N 9  
CMB C5  C10  SING Y N 10 
CMB C6  HC6  SING N N 11 
CMB N7  C8   SING N N 12 
CMB N7  C17  SING Y N 13 
CMB C8  C9   DOUB N N 14 
CMB C8  C11  SING Y N 15 
CMB C9  HC9  SING N N 16 
CMB C10 H101 SING N N 17 
CMB C10 H102 SING N N 18 
CMB C10 H103 SING N N 19 
CMB C11 N12  SING N N 20 
CMB C11 O45  DOUB N N 21 
CMB N12 C13  SING N N 22 
CMB N12 H12  SING N N 23 
CMB C13 C14  SING N N 24 
CMB C13 H131 SING N N 25 
CMB C13 H132 SING N N 26 
CMB C14 C26  SING N N 27 
CMB C14 C30  DOUB Y N 28 
CMB C17 C18  SING Y N 29 
CMB C17 H171 SING N N 30 
CMB C17 H172 SING N N 31 
CMB C18 C21  DOUB N N 32 
CMB C18 C25  SING Y N 33 
CMB C21 C22  SING Y N 34 
CMB C21 H21  SING Y N 35 
CMB C22 C23  DOUB N N 36 
CMB C22 H22  SING Y N 37 
CMB C23 C24  SING N N 38 
CMB C23 H23  SING Y N 39 
CMB C24 C25  DOUB N N 40 
CMB C24 C31  SING Y N 41 
CMB C25 H251 SING N N 42 
CMB C26 C27  DOUB N N 43 
CMB C26 H26  SING Y N 44 
CMB C27 C28  SING N N 45 
CMB C27 CL1  SING Y N 46 
CMB C28 C29  DOUB N N 47 
CMB C28 H28  SING Y N 48 
CMB C29 C30  SING N N 49 
CMB C29 CL2  SING Y N 50 
CMB C30 H30  SING N N 51 
CMB C31 N32  DOUB N N 52 
CMB C31 N53  SING N N 53 
CMB N32 H32  SING N N 54 
CMB N53 H531 SING N N 55 
CMB N53 H532 SING N N 56 
CMB C2  HC2  SING N N 57 
# 
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 
CMB InChI            InChI                1.02b InChI=1/C25H22Cl2N4O/c1-15-4-2-7-22-21(15)12-23(25(32)30-13-17-9-19(26)11-20(27)10-17)31(22)14-16-5-3-6-18(8-16)24(28)29/h2-12H,13-14H2,1H3,(H3,28,29)(H,30,32)/f/h28,30H,29H2 
CMB InChIKey         InChI                1.02b YAAKSJLUBVPBIM-IPYVVANSCX                                                                                                                                                      
CMB SMILES_CANONICAL CACTVS               3.352 Cc1cccc2n(Cc3cccc(c3)C(N)=N)c(cc12)C(=O)NCc4cc(Cl)cc(Cl)c4                                                                                                                     
CMB SMILES           CACTVS               3.352 Cc1cccc2n(Cc3cccc(c3)C(N)=N)c(cc12)C(=O)NCc4cc(Cl)cc(Cl)c4                                                                                                                     
CMB SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 Cc1cccc2c1cc(n2Cc3cccc(c3)C(=N)N)C(=O)NCc4cc(cc(c4)Cl)Cl                                                                                                                       
CMB SMILES           "OpenEye OEToolkits" 1.6.1 Cc1cccc2c1cc(n2Cc3cccc(c3)C(=N)N)C(=O)NCc4cc(cc(c4)Cl)Cl                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           CMB 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.6.1 
_pdbx_chem_comp_identifier.identifier        1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dichlorophenyl)methyl]-4-methyl-indole-2-carboxamide 
# 
