data_4EB
# 
_chem_comp.id                                    4EB 
_chem_comp.name                                  "4-({2-[(2,4-DIMETHYLPHENYL)SULFANYL]ETHYL}AMINO)-N-[(4'-FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITROBENZENESULFONAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H26 F N3 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-09 
_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                        579.662 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4EB 
_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        1YSX 
_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 
4EB C1  C1  C 0  1 N N N 12.058 -2.691 26.645 -10.957 3.256  1.645  C1  4EB 1  
4EB C2  C2  C 0  1 Y N N 10.800 -1.857 26.649 -9.796  2.712  0.854  C2  4EB 2  
4EB C3  C3  C 0  1 Y N N 9.606  -2.389 26.148 -8.785  2.021  1.499  C3  4EB 3  
4EB C4  C4  C 0  1 Y N N 8.439  -1.615 26.152 -7.719  1.521  0.778  C4  4EB 4  
4EB C5  C5  C 0  1 Y N N 8.466  -0.310 26.656 -7.662  1.713  -0.598 C5  4EB 5  
4EB S6  S6  S 0  1 N N N 6.991  0.668  26.661 -6.304  1.076  -1.523 S6  4EB 6  
4EB C7  C7  C 0  1 N N N 6.786  1.462  25.039 -5.349  0.304  -0.188 C7  4EB 7  
4EB C8  C8  C 0  1 N N N 6.680  0.406  23.949 -4.085  -0.335 -0.768 C8  4EB 8  
4EB N9  N9  N 0  1 N N N 7.431  0.836  22.763 -3.314  -0.958 0.310  N9  4EB 9  
4EB C10 C10 C 0  1 Y N N 6.750  1.441  21.679 -2.112  -1.608 0.022  C10 4EB 10 
4EB C11 C11 C 0  1 Y N N 5.363  1.624  21.752 -1.706  -1.772 -1.297 C11 4EB 11 
4EB C12 C12 C 0  1 Y N N 4.675  2.221  20.690 -0.517  -2.415 -1.578 C12 4EB 12 
4EB C13 C13 C 0  1 Y N N 5.372  2.637  19.551 0.270   -2.897 -0.548 C13 4EB 13 
4EB C14 C14 C 0  1 Y N N 6.758  2.457  19.473 -0.130  -2.736 0.766  C14 4EB 14 
4EB C15 C15 C 0  1 Y N N 7.450  1.860  20.533 -1.316  -2.089 1.054  C15 4EB 15 
4EB N16 N16 N 1  1 N N N 8.909  1.679  20.433 -1.743  -1.917 2.461  N16 4EB 16 
4EB O17 O17 O -1 1 N N N 9.530  1.163  21.342 -2.298  -0.890 2.807  O17 4EB 17 
4EB O18 O18 O 0  1 N N N 9.497  2.048  19.434 -1.541  -2.803 3.271  O18 4EB 18 
4EB S19 S19 S 0  1 N N N 4.467  3.422  18.156 1.786   -3.718 -0.911 S19 4EB 19 
4EB O20 O20 O 0  1 N N N 3.062  3.223  18.324 1.660   -4.189 -2.246 O20 4EB 20 
4EB O21 O21 O 0  1 N N N 4.880  2.812  16.928 2.068   -4.526 0.223  O21 4EB 21 
4EB N22 N22 N 0  1 N N N 4.819  5.135  18.112 2.976   -2.567 -0.950 N22 4EB 22 
4EB C23 C23 C 0  1 N N N 4.065  5.987  18.801 3.297   -1.891 0.172  C23 4EB 23 
4EB O24 O24 O 0  1 N N N 3.121  5.571  19.469 2.713   -2.127 1.212  O24 4EB 24 
4EB C25 C25 C 0  1 Y N N 4.364  7.436  18.764 4.358   -0.864 0.137  C25 4EB 25 
4EB C26 C26 C 0  1 Y N N 3.571  8.333  19.489 4.691   -0.164 1.299  C26 4EB 26 
4EB C27 C27 C 0  1 Y N N 3.853  9.704  19.454 5.680   0.793  1.265  C27 4EB 27 
4EB C28 C28 C 0  1 Y N N 4.929  10.178 18.694 6.349   1.064  0.071  C28 4EB 28 
4EB C29 C29 C 0  1 Y N N 5.722  9.281  17.969 6.017   0.365  -1.090 C29 4EB 29 
4EB C30 C30 C 0  1 Y N N 5.440  7.910  18.004 5.033   -0.596 -1.057 C30 4EB 30 
4EB C31 C31 C 0  1 Y N N 5.227  11.627 18.657 7.413   2.096  0.036  C31 4EB 31 
4EB C32 C32 C 0  1 Y N N 4.534  12.507 19.497 8.570   1.881  -0.711 C32 4EB 32 
4EB C33 C33 C 0  1 Y N N 4.818  13.877 19.461 9.558   2.844  -0.741 C33 4EB 33 
4EB C34 C34 C 0  1 Y N N 5.794  14.368 18.586 9.401   4.022  -0.029 C34 4EB 34 
4EB F35 F35 F 0  1 N N N 6.067  15.690 18.551 10.371  4.962  -0.061 F35 4EB 35 
4EB C36 C36 C 0  1 Y N N 6.487  13.488 17.746 8.253   4.240  0.715  C36 4EB 36 
4EB C37 C37 C 0  1 Y N N 6.203  12.117 17.781 7.257   3.286  0.746  C37 4EB 37 
4EB C38 C38 C 0  1 Y N N 9.660  0.222  27.157 -8.679  2.407  -1.242 C38 4EB 38 
4EB C39 C39 C 0  1 N N N 9.689  1.630  27.701 -8.622  2.617  -2.733 C39 4EB 39 
4EB C40 C40 C 0  1 Y N N 10.827 -0.551 27.154 -9.745  2.899  -0.515 C40 4EB 40 
4EB H4  H4  H 0  1 N N N 12.331 -2.942 27.666 -10.727 4.268  1.979  H4  4EB 41 
4EB H5  H5  H 0  1 N N N 12.865 -2.112 26.195 -11.848 3.275  1.016  H5  4EB 42 
4EB H6  H6  H 0  1 N N N 11.894 -3.601 26.073 -11.137 2.619  2.511  H6  4EB 43 
4EB H1  H1  H 0  1 N N N 9.585  -3.396 25.759 -8.830  1.873  2.568  H1  4EB 44 
4EB H2  H2  H 0  1 N N N 7.518  -2.026 25.765 -6.931  0.982  1.282  H2  4EB 45 
4EB H10 0H1 H 0  1 N N N 7.690  2.053  24.841 -5.070  1.061  0.544  H10 4EB 46 
4EB H11 1H1 H 0  1 N N N 5.906  2.101  25.037 -5.954  -0.463 0.296  H11 4EB 47 
4EB H12 2H1 H 0  1 N N N 5.625  0.313  23.667 -4.364  -1.092 -1.501 H12 4EB 48 
4EB H13 3H1 H 0  1 N N N 7.059  -0.547 24.309 -3.480  0.432  -1.252 H13 4EB 49 
4EB H14 H14 H 0  1 N N N 8.427  0.698  22.724 -3.638  -0.919 1.223  H14 4EB 50 
4EB H16 H16 H 0  1 N N N 4.823  1.303  22.632 -2.321  -1.396 -2.102 H16 4EB 51 
4EB H15 H15 H 0  1 N N N 3.606  2.360  20.750 -0.202  -2.543 -2.603 H15 4EB 52 
4EB H17 H17 H 0  1 N N N 7.294  2.779  18.592 0.487   -3.114 1.568  H17 4EB 53 
4EB H18 H18 H 0  1 N N N 5.595  5.477  17.563 3.441   -2.378 -1.779 H18 4EB 54 
4EB H22 H22 H 0  1 N N N 2.741  7.968  20.076 4.173   -0.373 2.223  H22 4EB 55 
4EB H21 H21 H 0  1 N N N 3.241  10.396 20.014 5.938   1.335  2.164  H21 4EB 56 
4EB H20 H20 H 0  1 N N N 6.552  9.646  17.382 6.535   0.576  -2.013 H20 4EB 57 
4EB H19 H19 H 0  1 N N N 6.052  7.219  17.444 4.776   -1.138 -1.956 H19 4EB 58 
4EB H26 H26 H 0  1 N N N 3.781  12.129 20.172 8.694   0.963  -1.266 H26 4EB 59 
4EB H25 H25 H 0  1 N N N 4.283  14.556 20.109 10.455  2.679  -1.320 H25 4EB 60 
4EB H24 H24 H 0  1 N N N 7.241  13.867 17.070 8.135   5.160  1.269  H24 4EB 61 
4EB H23 H23 H 0  1 N N N 6.738  11.439 17.133 6.363   3.456  1.326  H23 4EB 62 
4EB H7  H7  H 0  1 N N N 8.673  1.992  27.830 -9.118  1.787  -3.237 H7  4EB 63 
4EB H8  H8  H 0  1 N N N 10.206 2.274  26.989 -9.124  3.550  -2.988 H8  4EB 64 
4EB H9  H9  H 0  1 N N N 10.210 1.644  28.657 -7.581  2.666  -3.054 H9  4EB 65 
4EB H3  H3  H 0  1 N N N 11.748 -0.141 27.540 -10.536 3.439  -1.015 H3  4EB 66 
# 
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 
4EB C1  C2  SING N N 1  
4EB C1  H4  SING N N 2  
4EB C1  H5  SING N N 3  
4EB C1  H6  SING N N 4  
4EB C2  C3  DOUB Y N 5  
4EB C2  C40 SING Y N 6  
4EB C3  C4  SING Y N 7  
4EB C3  H1  SING N N 8  
4EB C4  C5  DOUB Y N 9  
4EB C4  H2  SING N N 10 
4EB C5  S6  SING N N 11 
4EB C5  C38 SING Y N 12 
4EB S6  C7  SING N N 13 
4EB C7  C8  SING N N 14 
4EB C7  H10 SING N N 15 
4EB C7  H11 SING N N 16 
4EB C8  N9  SING N N 17 
4EB C8  H12 SING N N 18 
4EB C8  H13 SING N N 19 
4EB N9  C10 SING N N 20 
4EB N9  H14 SING N N 21 
4EB C10 C11 DOUB Y N 22 
4EB C10 C15 SING Y N 23 
4EB C11 C12 SING Y N 24 
4EB C11 H16 SING N N 25 
4EB C12 C13 DOUB Y N 26 
4EB C12 H15 SING N N 27 
4EB C13 C14 SING Y N 28 
4EB C13 S19 SING N N 29 
4EB C14 C15 DOUB Y N 30 
4EB C14 H17 SING N N 31 
4EB C15 N16 SING N N 32 
4EB N16 O17 SING N N 33 
4EB N16 O18 DOUB N N 34 
4EB S19 O20 DOUB N N 35 
4EB S19 O21 DOUB N N 36 
4EB S19 N22 SING N N 37 
4EB N22 C23 SING N N 38 
4EB N22 H18 SING N N 39 
4EB C23 O24 DOUB N N 40 
4EB C23 C25 SING N N 41 
4EB C25 C26 DOUB Y N 42 
4EB C25 C30 SING Y N 43 
4EB C26 C27 SING Y N 44 
4EB C26 H22 SING N N 45 
4EB C27 C28 DOUB Y N 46 
4EB C27 H21 SING N N 47 
4EB C28 C29 SING Y N 48 
4EB C28 C31 SING N N 49 
4EB C29 C30 DOUB Y N 50 
4EB C29 H20 SING N N 51 
4EB C30 H19 SING N N 52 
4EB C31 C32 DOUB Y N 53 
4EB C31 C37 SING Y N 54 
4EB C32 C33 SING Y N 55 
4EB C32 H26 SING N N 56 
4EB C33 C34 DOUB Y N 57 
4EB C33 H25 SING N N 58 
4EB C34 F35 SING N N 59 
4EB C34 C36 SING Y N 60 
4EB C36 C37 DOUB Y N 61 
4EB C36 H24 SING N N 62 
4EB C37 H23 SING N N 63 
4EB C38 C39 SING N N 64 
4EB C38 C40 DOUB Y N 65 
4EB C39 H7  SING N N 66 
4EB C39 H8  SING N N 67 
4EB C39 H9  SING N N 68 
4EB C40 H3  SING N N 69 
# 
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 
4EB SMILES           ACDLabs              10.04 Fc1ccc(cc1)c2ccc(cc2)C(=O)NS(=O)(=O)c3ccc(c([N+]([O-])=O)c3)NCCSc4ccc(cc4C)C                                                                                                                     
4EB InChI            InChI                1.02b InChI=1/C29H26FN3O5S2/c1-19-3-14-28(20(2)17-19)39-16-15-31-26-13-12-25(18-27(26)33(35)36)40(37,38)32-29(34)23-6-4-21(5-7-23)22-8-10-24(30)11-9-22/h3-14,17-18,31H,15-16H2,1-2H3,(H,32,34)/f/h32H 
4EB InChIKey         InChI                1.02b ZNFYRQYKAQRTCH-OKPOJWAQCI                                                                                                                                                                        
4EB SMILES_CANONICAL CACTVS               3.341 Cc1ccc(SCCNc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)c4ccc(F)cc4)c(C)c1                                                                                                                   
4EB SMILES           CACTVS               3.341 Cc1ccc(SCCNc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)c4ccc(F)cc4)c(C)c1                                                                                                                   
4EB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(c(c1)C)SCCNc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)c4ccc(cc4)F                                                                                                                     
4EB SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(c(c1)C)SCCNc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)c4ccc(cc4)F                                                                                                                     
# 
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 
4EB "SYSTEMATIC NAME" ACDLabs              10.04 "N-{[4-({2-[(2,4-dimethylphenyl)sulfanyl]ethyl}amino)-3-nitrophenyl]sulfonyl}-4'-fluorobiphenyl-4-carboxamide" 
4EB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[4-[2-(2,4-dimethylphenyl)sulfanylethylamino]-3-nitro-phenyl]sulfonyl-4-(4-fluorophenyl)benzamide            
# 
