data_C02
# 
_chem_comp.id                                    C02 
_chem_comp.name                                  4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-YLMETHYL)-BENZAMIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H21 N5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-01-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        419.499 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C02 
_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        1KTT 
_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 
C02 N1   N1   N 0 1 N N N 10.580 -10.568 24.565 -2.129 -0.647 7.977  N1   C02 1  
C02 C2   C2   C 0 1 N N N 10.826 -11.585 23.707 -1.285 0.237  7.529  C2   C02 2  
C02 N3   N3   N 0 1 N N N 9.961  -12.625 23.648 -1.199 1.473  8.131  N3   C02 3  
C02 C4   C4   C 0 1 Y N N 12.026 -11.583 22.894 -0.418 -0.085 6.372  C4   C02 4  
C02 C5   C5   C 0 1 Y N N 12.856 -10.463 22.875 -0.504 -1.335 5.761  C5   C02 5  
C02 C6   C6   C 0 1 Y N N 14.023 -10.453 22.109 0.306  -1.630 4.683  C6   C02 6  
C02 C7   C7   C 0 1 Y N N 14.371 -11.574 21.348 1.201  -0.687 4.209  C7   C02 7  
C02 C8   C8   C 0 1 Y N N 13.536 -12.699 21.362 1.294  0.552  4.815  C8   C02 8  
C02 C9   C9   C 0 1 Y N N 12.366 -12.703 22.133 0.485  0.860  5.890  C9   C02 9  
C02 C10  C10  C 0 1 N N N 15.644 -11.563 20.538 2.083  -1.015 3.032  C10  C02 10 
C02 C11  C11  C 0 1 Y N N 16.632 -12.590 21.074 1.383  -0.625 1.756  C11  C02 11 
C02 N12  N12  N 0 1 Y N N 16.308 -13.613 21.871 0.599  -1.403 1.068  N12  C02 12 
C02 C13  C13  C 0 1 Y N N 17.415 -14.310 22.147 0.137  -0.738 -0.022 C13  C02 13 
C02 C14  C14  C 0 1 Y N N 18.471 -13.688 21.491 0.689  0.552  0.021  C14  C02 14 
C02 N15  N15  N 0 1 Y N N 17.962 -12.630 20.838 1.478  0.591  1.156  N15  C02 15 
C02 C16  C16  C 0 1 N N N 18.718 -11.676 20.007 2.265  1.733  1.628  C16  C02 16 
C02 C17  C17  C 0 1 Y N N 19.758 -14.220 21.613 0.397  1.467  -0.980 C17  C02 17 
C02 C18  C18  C 0 1 Y N N 19.986 -15.378 22.392 -0.445 1.112  -2.011 C18  C02 18 
C02 C19  C19  C 0 1 Y N N 18.925 -15.990 23.038 -1.001 -0.163 -2.059 C19  C02 19 
C02 C20  C20  C 0 1 Y N N 17.636 -15.445 22.910 -0.715 -1.088 -1.072 C20  C02 20 
C02 N21  N21  N 0 1 N N N 19.108 -17.004 23.964 -1.854 -0.512 -3.112 N21  C02 21 
C02 S22  S22  S 0 1 N N N 19.473 -16.762 25.655 -1.732 0.266  -4.568 S22  C02 22 
C02 C23  C23  C 0 1 Y N N 20.662 -15.509 25.767 -0.100 -0.005 -5.176 C23  C02 23 
C02 C24  C24  C 0 1 Y N N 21.933 -15.725 25.228 0.140  -1.024 -6.078 C24  C02 24 
C02 C25  C25  C 0 1 Y N N 22.901 -14.719 25.298 1.420  -1.237 -6.554 C25  C02 25 
C02 C26  C26  C 0 1 Y N N 22.595 -13.502 25.905 2.459  -0.431 -6.129 C26  C02 26 
C02 C27  C27  C 0 1 Y N N 21.324 -13.287 26.443 2.218  0.588  -5.227 C27  C02 27 
C02 C28  C28  C 0 1 Y N N 20.358 -14.291 26.372 0.937  0.803  -4.754 C28  C02 28 
C02 O29  O29  O 0 1 N N N 18.275 -16.390 26.361 -2.595 -0.434 -5.454 O29  C02 29 
C02 O30  O30  O 0 1 N N N 20.001 -17.943 26.271 -1.808 1.653  -4.272 O30  C02 30 
C02 HN1  HN1  H 0 1 N N N 11.151 -10.024 23.918 -2.697 -0.436 8.734  HN1  C02 31 
C02 HN31 1HN3 H 0 0 N N N 10.146 -13.391 23.001 -1.767 1.684  8.889  HN31 C02 32 
C02 HN32 2HN3 H 0 0 N N N 9.025  -12.262 23.465 -0.570 2.132  7.797  HN32 C02 33 
C02 H5   H5   H 0 1 N N N 12.586 -9.575  23.472 -1.202 -2.072 6.130  H5   C02 34 
C02 H6   H6   H 0 1 N N N 14.669 -9.559  22.105 0.240  -2.598 4.209  H6   C02 35 
C02 H8   H8   H 0 1 N N N 13.801 -13.586 20.762 1.995  1.283  4.441  H8   C02 36 
C02 H9   H9   H 0 1 N N N 11.710 -13.590 22.140 0.555  1.830  6.360  H9   C02 37 
C02 H101 1H10 H 0 0 N N N 15.443 -11.710 19.451 2.290  -2.085 3.020  H101 C02 38 
C02 H102 2H10 H 0 0 N N N 16.093 -10.543 20.488 3.020  -0.465 3.116  H102 C02 39 
C02 H161 1H16 H 0 0 N N N 19.815 -11.709 19.812 3.267  1.684  1.202  H161 C02 40 
C02 H162 2H16 H 0 0 N N N 18.220 -11.661 19.009 1.783  2.660  1.319  H162 C02 41 
C02 H163 3H16 H 0 0 N N N 18.499 -10.660 20.412 2.332  1.703  2.716  H163 C02 42 
C02 H17  H17  H 0 1 N N N 20.595 -13.724 21.093 0.825  2.458  -0.949 H17  C02 43 
C02 H18  H18  H 0 1 N N N 20.997 -15.806 22.496 -0.675 1.828  -2.787 H18  C02 44 
C02 H20  H20  H 0 1 N N N 16.779 -15.918 23.419 -1.148 -2.076 -1.112 H20  C02 45 
C02 H21N NH21 H 0 0 N N N 19.835 -17.614 23.591 -2.517 -1.209 -2.988 H21N C02 46 
C02 H24  H24  H 0 1 N N N 22.172 -16.688 24.747 -0.671 -1.654 -6.411 H24  C02 47 
C02 H25  H25  H 0 1 N N N 23.905 -14.885 24.874 1.608  -2.034 -7.259 H25  C02 48 
C02 H26  H26  H 0 1 N N N 23.359 -12.708 25.959 3.459  -0.598 -6.500 H26  C02 49 
C02 H27  H27  H 0 1 N N N 21.083 -12.324 26.924 3.030  1.217  -4.894 H27  C02 50 
C02 H28  H28  H 0 1 N N N 19.353 -14.121 26.794 0.749  1.600  -4.049 H28  C02 51 
# 
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 
C02 N1  C2   DOUB N N 1  
C02 N1  HN1  SING N N 2  
C02 C2  N3   SING N N 3  
C02 C2  C4   SING N N 4  
C02 N3  HN31 SING N N 5  
C02 N3  HN32 SING N N 6  
C02 C4  C5   DOUB Y N 7  
C02 C4  C9   SING Y N 8  
C02 C5  C6   SING Y N 9  
C02 C5  H5   SING N N 10 
C02 C6  C7   DOUB Y N 11 
C02 C6  H6   SING N N 12 
C02 C7  C8   SING Y N 13 
C02 C7  C10  SING N N 14 
C02 C8  C9   DOUB Y N 15 
C02 C8  H8   SING N N 16 
C02 C9  H9   SING N N 17 
C02 C10 C11  SING N N 18 
C02 C10 H101 SING N N 19 
C02 C10 H102 SING N N 20 
C02 C11 N12  DOUB Y N 21 
C02 C11 N15  SING Y N 22 
C02 N12 C13  SING Y N 23 
C02 C13 C14  DOUB Y N 24 
C02 C13 C20  SING Y N 25 
C02 C14 N15  SING Y N 26 
C02 C14 C17  SING Y N 27 
C02 N15 C16  SING N N 28 
C02 C16 H161 SING N N 29 
C02 C16 H162 SING N N 30 
C02 C16 H163 SING N N 31 
C02 C17 C18  DOUB Y N 32 
C02 C17 H17  SING N N 33 
C02 C18 C19  SING Y N 34 
C02 C18 H18  SING N N 35 
C02 C19 C20  DOUB Y N 36 
C02 C19 N21  SING N N 37 
C02 C20 H20  SING N N 38 
C02 N21 S22  SING N N 39 
C02 N21 H21N SING N N 40 
C02 S22 C23  SING N N 41 
C02 S22 O29  DOUB N N 42 
C02 S22 O30  DOUB N N 43 
C02 C23 C24  DOUB Y N 44 
C02 C23 C28  SING Y N 45 
C02 C24 C25  SING Y N 46 
C02 C24 H24  SING N N 47 
C02 C25 C26  DOUB Y N 48 
C02 C25 H25  SING N N 49 
C02 C26 C27  SING Y N 50 
C02 C26 H26  SING N N 51 
C02 C27 C28  DOUB Y N 52 
C02 C27 H27  SING N N 53 
C02 C28 H28  SING N N 54 
# 
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 
C02 SMILES           ACDLabs              10.04 O=S(=O)(c1ccccc1)Nc4ccc2c(nc(n2C)Cc3ccc(C(=[N@H])N)cc3)c4                                                                                                              
C02 InChI            InChI                1.02b InChI=1/C22H21N5O2S/c1-27-20-12-11-17(26-30(28,29)18-5-3-2-4-6-18)14-19(20)25-21(27)13-15-7-9-16(10-8-15)22(23)24/h2-12,14,26H,13H2,1H3,(H3,23,24)/f/h23H,24H2/b23-22+ 
C02 InChIKey         InChI                1.02b MEUAVGJWGDPTLF-IBFCHZCZDC                                                                                                                                              
C02 SMILES_CANONICAL CACTVS               3.341 Cn1c(Cc2ccc(cc2)C(N)=N)nc3cc(N[S](=O)(=O)c4ccccc4)ccc13                                                                                                                
C02 SMILES           CACTVS               3.341 Cn1c(Cc2ccc(cc2)C(N)=N)nc3cc(N[S](=O)(=O)c4ccccc4)ccc13                                                                                                                
C02 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1c2ccc(cc2nc1Cc3ccc(cc3)C(=N)N)NS(=O)(=O)c4ccccc4                                                                                                                    
C02 SMILES           "OpenEye OEToolkits" 1.5.0 Cn1c2ccc(cc2nc1Cc3ccc(cc3)C(=N)N)NS(=O)(=O)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 
C02 "SYSTEMATIC NAME" ACDLabs              10.04 4-({1-methyl-5-[(phenylsulfonyl)amino]-1H-benzimidazol-2-yl}methyl)benzenecarboximidamide 
C02 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[[1-methyl-5-(phenylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide       
# 
