data_OE1
# 
_chem_comp.id                                    OE1 
_chem_comp.name                                  2-phenyl-N,N-dipropyl-1H-benzimidazole-5-sulfonamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H23 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-03-08 
_chem_comp.pdbx_modified_date                    2015-05-08 
_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                        357.470 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OE1 
_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        5ALF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
OE1 C1   C1   C 0 1 N N N 10.766 6.109  21.879 -2.090 3.943  0.814  C1   OE1 1  
OE1 C2   C2   C 0 1 N N N 10.210 7.450  21.478 -2.222 2.419  0.872  C2   OE1 2  
OE1 C3   C3   C 0 1 N N N 11.128 8.147  20.494 -3.392 1.975  -0.008 C3   OE1 3  
OE1 N4   N4   N 0 1 N N N 11.382 9.574  20.835 -3.518 0.516  0.047  N4   OE1 4  
OE1 C5   C5   C 0 1 N N N 10.250 10.252 21.514 -4.278 -0.112 1.131  C5   OE1 5  
OE1 C6   C6   C 0 1 N N N 9.476  11.095 20.537 -5.762 -0.144 0.761  C6   OE1 6  
OE1 C7   C7   C 0 1 N N N 8.401  11.814 21.310 -6.556 -0.800 1.892  C7   OE1 7  
OE1 S8   S8   S 0 1 N N N 12.944 9.930  21.464 -2.802 -0.422 -1.114 S8   OE1 8  
OE1 O9   O9   O 0 1 N N N 12.873 10.982 22.462 -3.518 -1.649 -1.136 O9   OE1 9  
OE1 O10  O10  O 0 1 N N N 13.613 8.694  21.816 -2.645 0.406  -2.258 O10  OE1 10 
OE1 C11  C11  C 0 1 Y N N 13.809 10.598 20.046 -1.178 -0.803 -0.548 C11  OE1 11 
OE1 C12  C12  C 0 1 Y N N 13.911 11.971 19.899 -0.966 -1.944 0.214  C12  OE1 12 
OE1 C13  C13  C 0 1 Y N N 14.572 12.542 18.827 0.299  -2.258 0.665  C13  OE1 13 
OE1 C14  C14  C 0 1 Y N N 15.113 11.630 17.941 1.367  -1.427 0.354  C14  OE1 14 
OE1 C15  C15  C 0 1 Y N N 15.021 10.258 18.059 1.152  -0.272 -0.418 C15  OE1 15 
OE1 C16  C16  C 0 1 Y N N 14.355 9.706  19.142 -0.139 0.024  -0.869 C16  OE1 16 
OE1 N17  N17  N 0 1 Y N N 15.674 9.647  17.015 2.352  0.340  -0.565 N17  OE1 17 
OE1 C18  C18  C 0 1 Y N N 16.153 10.602 16.247 3.277  -0.350 0.056  C18  OE1 18 
OE1 N19  N19  N 0 1 Y N N 15.826 11.810 16.791 2.717  -1.454 0.641  N19  OE1 19 
OE1 C21  C21  C 0 1 Y N N 16.960 10.451 15.047 4.711  0.009  0.115  C21  OE1 20 
OE1 C22  C22  C 0 1 Y N N 17.492 11.544 14.384 5.171  1.162  -0.521 C22  OE1 21 
OE1 C23  C23  C 0 1 Y N N 18.306 11.392 13.280 6.509  1.492  -0.461 C23  OE1 22 
OE1 C24  C24  C 0 1 Y N N 18.597 10.129 12.815 7.395  0.681  0.227  C24  OE1 23 
OE1 C25  C25  C 0 1 Y N N 18.069 9.028  13.456 6.945  -0.464 0.859  C25  OE1 24 
OE1 C26  C26  C 0 1 Y N N 17.267 9.191  14.568 5.608  -0.802 0.812  C26  OE1 25 
OE1 H11C H11C H 0 0 N N N 10.082 5.626  22.592 -1.257 4.259  1.441  H11C OE1 26 
OE1 H12C H12C H 0 0 N N N 10.873 5.475  20.987 -1.908 4.252  -0.215 H12C OE1 27 
OE1 H13C H13C H 0 0 N N N 11.750 6.247  22.351 -3.011 4.401  1.174  H13C OE1 28 
OE1 H21C H21C H 0 0 N N N 9.225  7.306  21.010 -1.301 1.961  0.512  H21C OE1 29 
OE1 H22C H22C H 0 0 N N N 10.102 8.077  22.375 -2.404 2.110  1.901  H22C OE1 30 
OE1 H31C H31C H 0 0 N N N 12.091 7.615  20.478 -4.312 2.434  0.352  H31C OE1 31 
OE1 H32C H32C H 0 0 N N N 10.668 8.103  19.496 -3.210 2.285  -1.038 H32C OE1 32 
OE1 H51C H51C H 0 0 N N N 9.581  9.493  21.947 -3.920 -1.130 1.283  H51C OE1 33 
OE1 H52C H52C H 0 0 N N N 10.642 10.895 22.316 -4.145 0.461  2.048  H52C OE1 34 
OE1 H61C H61C H 0 0 N N N 10.146 11.825 20.058 -6.121 0.874  0.608  H61C OE1 35 
OE1 H62C H62C H 0 0 N N N 9.020  10.455 19.767 -5.896 -0.717 -0.157 H62C OE1 36 
OE1 H71C H71C H 0 0 N N N 7.813  12.442 20.624 -7.613 -0.823 1.628  H71C OE1 37 
OE1 H72C H72C H 0 0 N N N 7.740  11.077 21.790 -6.197 -1.818 2.045  H72C OE1 38 
OE1 H73C H73C H 0 0 N N N 8.865  12.447 22.081 -6.423 -0.227 2.809  H73C OE1 39 
OE1 H12  H12  H 0 1 N N N 13.462 12.614 20.642 -1.797 -2.589 0.455  H12  OE1 40 
OE1 H16  H16  H 0 1 N N N 14.267 8.637  19.272 -0.314 0.906  -1.466 H16  OE1 41 
OE1 H13  H13  H 0 1 N N N 14.658 13.610 18.694 0.458  -3.147 1.258  H13  OE1 42 
OE1 H19  H19  H 0 1 N N N 16.073 12.698 16.403 3.182  -2.129 1.160  H19  OE1 43 
OE1 H22  H22  H 0 1 N N N 17.265 12.538 14.739 4.481  1.796  -1.059 H22  OE1 44 
OE1 H26  H26  H 0 1 N N N 16.873 8.320  15.072 5.257  -1.693 1.310  H26  OE1 45 
OE1 H23  H23  H 0 1 N N N 18.713 12.260 12.783 6.867  2.385  -0.953 H23  OE1 46 
OE1 H24  H24  H 0 1 N N N 19.235 10.001 11.953 8.441  0.944  0.270  H24  OE1 47 
OE1 H25  H25  H 0 1 N N N 18.283 8.036  13.087 7.641  -1.093 1.394  H25  OE1 48 
# 
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 
OE1 C1  C2   SING N N 1  
OE1 C2  C3   SING N N 2  
OE1 C3  N4   SING N N 3  
OE1 N4  C5   SING N N 4  
OE1 N4  S8   SING N N 5  
OE1 C5  C6   SING N N 6  
OE1 C6  C7   SING N N 7  
OE1 S8  O9   DOUB N N 8  
OE1 S8  O10  DOUB N N 9  
OE1 S8  C11  SING N N 10 
OE1 C11 C12  SING Y N 11 
OE1 C11 C16  DOUB Y N 12 
OE1 C12 C13  DOUB Y N 13 
OE1 C13 C14  SING Y N 14 
OE1 C14 C15  DOUB Y N 15 
OE1 C14 N19  SING Y N 16 
OE1 C15 C16  SING Y N 17 
OE1 C15 N17  SING Y N 18 
OE1 N17 C18  DOUB Y N 19 
OE1 C18 N19  SING Y N 20 
OE1 C18 C21  SING N N 21 
OE1 C21 C22  SING Y N 22 
OE1 C21 C26  DOUB Y N 23 
OE1 C22 C23  DOUB Y N 24 
OE1 C23 C24  SING Y N 25 
OE1 C24 C25  DOUB Y N 26 
OE1 C25 C26  SING Y N 27 
OE1 C1  H11C SING N N 28 
OE1 C1  H12C SING N N 29 
OE1 C1  H13C SING N N 30 
OE1 C2  H21C SING N N 31 
OE1 C2  H22C SING N N 32 
OE1 C3  H31C SING N N 33 
OE1 C3  H32C SING N N 34 
OE1 C5  H51C SING N N 35 
OE1 C5  H52C SING N N 36 
OE1 C6  H61C SING N N 37 
OE1 C6  H62C SING N N 38 
OE1 C7  H71C SING N N 39 
OE1 C7  H72C SING N N 40 
OE1 C7  H73C SING N N 41 
OE1 C12 H12  SING N N 42 
OE1 C16 H16  SING N N 43 
OE1 C13 H13  SING N N 44 
OE1 N19 H19  SING N N 45 
OE1 C22 H22  SING N N 46 
OE1 C26 H26  SING N N 47 
OE1 C23 H23  SING N N 48 
OE1 C24 H24  SING N N 49 
OE1 C25 H25  SING N N 50 
# 
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 
OE1 InChI            InChI                1.03  "InChI=1S/C19H23N3O2S/c1-3-12-22(13-4-2)25(23,24)16-10-11-17-18(14-16)21-19(20-17)15-8-6-5-7-9-15/h5-11,14H,3-4,12-13H2,1-2H3,(H,20,21)" 
OE1 InChIKey         InChI                1.03  PFITZESRTBQCHT-UHFFFAOYSA-N                                                                                                              
OE1 SMILES_CANONICAL CACTVS               3.385 "CCCN(CCC)[S](=O)(=O)c1ccc2[nH]c(nc2c1)c3ccccc3"                                                                                         
OE1 SMILES           CACTVS               3.385 "CCCN(CCC)[S](=O)(=O)c1ccc2[nH]c(nc2c1)c3ccccc3"                                                                                         
OE1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCN(CCC)S(=O)(=O)c1ccc2c(c1)nc([nH]2)c3ccccc3"                                                                                         
OE1 SMILES           "OpenEye OEToolkits" 1.7.6 "CCCN(CCC)S(=O)(=O)c1ccc2c(c1)nc([nH]2)c3ccccc3"                                                                                         
# 
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 
OE1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 2-phenyl-N,N-dipropyl-1H-benzimidazole-5-sulfonamide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OE1 "Create component" 2015-03-08 EBI  
OE1 "Initial release"  2015-05-13 RCSB 
# 
