data_E1E
# 
_chem_comp.id                                    E1E 
_chem_comp.name                                  "2-chloro-4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 Cl N3 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-05-23 
_chem_comp.pdbx_modified_date                    2013-11-01 
_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                        371.862 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E1E 
_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        4KNI 
_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 
E1E C2  C2  C  0 1 Y N N -4.661 4.511  15.381 -2.048 1.516  -0.011 C2  E1E 1  
E1E C4  C4  C  0 1 Y N N -4.971 2.136  15.848 -3.379 -0.476 -0.046 C4  E1E 2  
E1E C5  C5  C  0 1 Y N N -3.993 1.789  14.890 -2.235 -1.255 -0.056 C5  E1E 3  
E1E CL1 CL1 CL 0 0 N N N -6.562 3.882  17.258 -4.727 1.872  -0.029 CL1 E1E 4  
E1E C3  C3  C  0 1 Y N N -5.338 3.483  16.070 -3.285 0.906  -0.029 C3  E1E 5  
E1E S6  S6  S  0 1 N N N -5.749 0.787  16.779 -4.964 -1.247 -0.068 S6  E1E 6  
E1E O8  O8  O  0 1 N N N -7.319 0.828  16.588 -4.729 -2.648 -0.048 O8  E1E 7  
E1E N11 N11 N  0 1 N N N -5.030 -0.672 16.144 -5.709 -0.877 1.364  N11 E1E 8  
E1E O7  O7  O  0 1 N N N -5.235 0.922  18.309 -5.711 -0.598 -1.088 O7  E1E 9  
E1E C22 C22 C  0 1 Y N N -3.626 4.188  14.446 -0.887 0.735  -0.016 C22 E1E 10 
E1E C1  C1  C  0 1 Y N N -3.298 2.825  14.197 -0.992 -0.659 -0.039 C1  E1E 11 
E1E C9  C9  C  0 1 N N N -2.836 5.259  13.773 0.437  1.378  0.002  C9  E1E 12 
E1E O12 O12 O  0 1 N N N -2.636 6.317  14.425 0.523  2.587  0.021  O12 E1E 13 
E1E C10 C10 C  0 1 N N N -2.137 5.087  12.462 1.684  0.533  -0.004 C10 E1E 14 
E1E S13 S13 S  0 1 N N N -2.054 6.707  11.658 3.141  1.607  0.022  S13 E1E 15 
E1E C14 C14 C  0 1 Y N N -3.812 7.004  11.541 4.417  0.392  0.011  C14 E1E 16 
E1E N17 N17 N  0 1 Y N N -4.678 6.155  12.211 5.683  0.784  0.024  N17 E1E 17 
E1E C18 C18 C  0 1 Y N N -6.011 6.351  12.114 6.665  -0.102 0.017  C18 E1E 18 
E1E C21 C21 C  0 1 N N N -6.882 5.383  12.830 8.102  0.352  0.033  C21 E1E 19 
E1E C19 C19 C  0 1 Y N N -6.502 7.436  11.348 6.357  -1.453 -0.006 C19 E1E 20 
E1E C16 C16 C  0 1 Y N N -5.592 8.303  10.698 5.022  -1.828 -0.020 C16 E1E 21 
E1E N15 N15 N  0 1 Y N N -4.256 8.077  10.805 4.089  -0.892 -0.006 N15 E1E 22 
E1E C20 C20 C  0 1 N N N -6.047 9.468  9.882  4.640  -3.286 -0.038 C20 E1E 23 
E1E H1  H1  H  0 1 N N N -4.924 5.543  15.559 -1.975 2.593  0.002  H1  E1E 24 
E1E H2  H2  H  0 1 N N N -3.774 0.752  14.684 -2.317 -2.331 -0.069 H2  E1E 25 
E1E H3  H3  H  0 1 N N N -5.415 -1.466 16.615 -5.253 -0.326 2.019  H3  E1E 26 
E1E H4  H4  H  0 1 N N N -5.223 -0.740 15.165 -6.601 -1.211 1.547  H4  E1E 27 
E1E H5  H5  H  0 1 N N N -2.525 2.576  13.485 -0.100 -1.269 -0.043 H5  E1E 28 
E1E H6  H6  H  0 1 N N N -2.698 4.384  11.829 1.692  -0.110 0.876  H6  E1E 29 
E1E H7  H7  H  0 1 N N N -1.121 4.700  12.628 1.702  -0.083 -0.903 H7  E1E 30 
E1E H8  H8  H  0 1 N N N -6.258 4.636  13.342 8.442  0.445  1.064  H8  E1E 31 
E1E H9  H9  H  0 1 N N N -7.494 5.919  13.571 8.720  -0.379 -0.488 H9  E1E 32 
E1E H10 H10 H  0 1 N N N -7.540 4.878  12.108 8.184  1.318  -0.465 H10 E1E 33 
E1E H11 H11 H  0 1 N N N -7.566 7.601  11.260 7.139  -2.198 -0.013 H11 E1E 34 
E1E H12 H12 H  0 1 N N N -5.172 9.992  9.470  4.546  -3.624 -1.071 H12 E1E 35 
E1E H13 H13 H  0 1 N N N -6.682 9.112  9.058  5.410  -3.870 0.466  H13 E1E 36 
E1E H14 H14 H  0 1 N N N -6.622 10.158 10.517 3.688  -3.418 0.475  H14 E1E 37 
# 
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 
E1E C20 C16 SING N N 1  
E1E C16 N15 DOUB Y N 2  
E1E C16 C19 SING Y N 3  
E1E N15 C14 SING Y N 4  
E1E C19 C18 DOUB Y N 5  
E1E C14 S13 SING N N 6  
E1E C14 N17 DOUB Y N 7  
E1E S13 C10 SING N N 8  
E1E C18 N17 SING Y N 9  
E1E C18 C21 SING N N 10 
E1E C10 C9  SING N N 11 
E1E C9  O12 DOUB N N 12 
E1E C9  C22 SING N N 13 
E1E C1  C22 DOUB Y N 14 
E1E C1  C5  SING Y N 15 
E1E C22 C2  SING Y N 16 
E1E C5  C4  DOUB Y N 17 
E1E C2  C3  DOUB Y N 18 
E1E C4  C3  SING Y N 19 
E1E C4  S6  SING N N 20 
E1E C3  CL1 SING N N 21 
E1E N11 S6  SING N N 22 
E1E O8  S6  DOUB N N 23 
E1E S6  O7  DOUB N N 24 
E1E C2  H1  SING N N 25 
E1E C5  H2  SING N N 26 
E1E N11 H3  SING N N 27 
E1E N11 H4  SING N N 28 
E1E C1  H5  SING N N 29 
E1E C10 H6  SING N N 30 
E1E C10 H7  SING N N 31 
E1E C21 H8  SING N N 32 
E1E C21 H9  SING N N 33 
E1E C21 H10 SING N N 34 
E1E C19 H11 SING N N 35 
E1E C20 H12 SING N N 36 
E1E C20 H13 SING N N 37 
E1E C20 H14 SING N N 38 
# 
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 
E1E SMILES           ACDLabs              12.01 "O=S(=O)(N)c2ccc(C(=O)CSc1nc(cc(n1)C)C)cc2Cl"                                                                             
E1E InChI            InChI                1.03  "InChI=1S/C14H14ClN3O3S2/c1-8-5-9(2)18-14(17-8)22-7-12(19)10-3-4-13(11(15)6-10)23(16,20)21/h3-6H,7H2,1-2H3,(H2,16,20,21)" 
E1E InChIKey         InChI                1.03  XWPREILQIYDJMT-UHFFFAOYSA-N                                                                                               
E1E SMILES_CANONICAL CACTVS               3.370 "Cc1cc(C)nc(SCC(=O)c2ccc(c(Cl)c2)[S](N)(=O)=O)n1"                                                                         
E1E SMILES           CACTVS               3.370 "Cc1cc(C)nc(SCC(=O)c2ccc(c(Cl)c2)[S](N)(=O)=O)n1"                                                                         
E1E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(n1)SCC(=O)c2ccc(c(c2)Cl)S(=O)(=O)N)C"                                                                           
E1E SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(n1)SCC(=O)c2ccc(c(c2)Cl)S(=O)(=O)N)C"                                                                           
# 
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 
E1E "SYSTEMATIC NAME" ACDLabs              12.01 "2-chloro-4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide"      
E1E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-chloranyl-4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoyl]benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
E1E "Create component" 2013-05-23 PDBJ 
E1E "Initial release"  2013-11-06 RCSB 
# 
