data_KPK
# 
_chem_comp.id                                    KPK 
_chem_comp.name                                  "4-({1-[(4-methyl-1-benzothiophen-3-yl)methyl]-1H-benzimidazol-2-yl}sulfanyl)butanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H20 N2 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-05-20 
_chem_comp.pdbx_modified_date                    2013-10-25 
_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                        396.526 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KPK 
_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        4KP0 
_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 
KPK O27 O27 O 0 1 N N N 24.222 -6.426  -14.545 6.309  -2.818 -0.257 O27 KPK 1  
KPK C24 C24 C 0 1 N N N 23.059 -6.675  -14.930 6.699  -1.744 0.135  C24 KPK 2  
KPK O26 O26 O 0 1 N N N 22.023 -6.735  -14.209 7.989  -1.581 0.470  O26 KPK 3  
KPK C20 C20 C 0 1 N N N 22.956 -6.943  -16.404 5.740  -0.587 0.243  C20 KPK 4  
KPK C16 C16 C 0 1 N N N 23.656 -8.267  -16.737 4.347  -1.036 -0.201 C16 KPK 5  
KPK C12 C12 C 0 1 N N N 22.855 -9.506  -16.316 3.373  0.139  -0.092 C12 KPK 6  
KPK S8  S8  S 0 1 N N N 23.019 -9.852  -14.583 1.725  -0.393 -0.618 S8  KPK 7  
KPK C3  C3  C 0 1 Y N N 24.613 -9.479  -13.960 0.833  1.111  -0.397 C3  KPK 8  
KPK N7  N7  N 0 1 Y N N 25.728 -9.768  -14.663 1.349  2.236  0.033  N7  KPK 9  
KPK C5  C5  C 0 1 Y N N 26.747 -9.368  -13.878 0.384  3.191  0.084  C5  KPK 10 
KPK C10 C10 C 0 1 Y N N 28.128 -9.383  -14.040 0.384  4.536  0.459  C10 KPK 11 
KPK C15 C15 C 0 1 Y N N 28.934 -8.860  -13.027 -0.784 5.263  0.401  C15 KPK 12 
KPK C11 C11 C 0 1 Y N N 28.365 -8.329  -11.853 -1.962 4.669  -0.027 C11 KPK 13 
KPK C6  C6  C 0 1 Y N N 26.976 -8.298  -11.651 -1.979 3.340  -0.402 C6  KPK 14 
KPK C2  C2  C 0 1 Y N N 26.130 -8.804  -12.640 -0.812 2.594  -0.350 C2  KPK 15 
KPK N1  N1  N 0 1 Y N N 24.792 -8.913  -12.768 -0.498 1.279  -0.653 N1  KPK 16 
KPK C4  C4  C 0 1 N N N 23.758 -8.481  -11.829 -1.423 0.258  -1.152 C4  KPK 17 
KPK C9  C9  C 0 1 Y N N 23.369 -9.573  -10.878 -2.091 -0.427 0.012  C9  KPK 18 
KPK C14 C14 C 0 1 Y N N 23.813 -10.894 -11.021 -1.750 -0.193 1.264  C14 KPK 19 
KPK S19 S19 S 0 1 Y N N 23.160 -11.867 -9.733  -2.712 -1.145 2.378  S19 KPK 20 
KPK C17 C17 C 0 1 Y N N 22.326 -10.646 -8.963  -3.615 -1.891 1.066  C17 KPK 21 
KPK C21 C21 C 0 1 Y N N 21.553 -10.801 -7.812  -4.646 -2.837 1.093  C21 KPK 22 
KPK C25 C25 C 0 1 Y N N 20.921 -9.682  -7.284  -5.209 -3.279 -0.080 C25 KPK 23 
KPK C22 C22 C 0 1 Y N N 21.034 -8.416  -7.895  -4.759 -2.790 -1.299 C22 KPK 24 
KPK C18 C18 C 0 1 Y N N 21.776 -8.180  -9.058  -3.757 -1.870 -1.348 C18 KPK 25 
KPK C13 C13 C 0 1 Y N N 22.485 -9.352  -9.665  -3.164 -1.393 -0.159 C13 KPK 26 
KPK C23 C23 C 0 1 N N N 21.835 -6.784  -9.646  -3.283 -1.352 -2.681 C23 KPK 27 
KPK H1  H1  H 0 1 N N N 22.255 -6.559  -13.305 8.567  -2.351 0.380  H1  KPK 28 
KPK H2  H2  H 0 1 N N N 23.438 -6.125  -16.959 5.699  -0.245 1.277  H2  KPK 29 
KPK H3  H3  H 0 1 N N N 21.896 -7.007  -16.691 6.080  0.228  -0.396 H3  KPK 30 
KPK H4  H4  H 0 1 N N N 23.819 -8.311  -17.824 4.388  -1.379 -1.235 H4  KPK 31 
KPK H5  H5  H 0 1 N N N 24.626 -8.287  -16.219 4.007  -1.851 0.438  H5  KPK 32 
KPK H6  H6  H 0 1 N N N 21.793 -9.336  -16.544 3.332  0.481  0.942  H6  KPK 33 
KPK H7  H7  H 0 1 N N N 23.218 -10.374 -16.887 3.713  0.953  -0.731 H7  KPK 34 
KPK H8  H8  H 0 1 N N N 28.570 -9.793  -14.936 1.298  5.005  0.794  H8  KPK 35 
KPK H9  H9  H 0 1 N N N 30.008 -8.863  -13.145 -0.784 6.303  0.692  H9  KPK 36 
KPK H10 H10 H 0 1 N N N 29.016 -7.935  -11.087 -2.872 5.249  -0.068 H10 KPK 37 
KPK H11 H11 H 0 1 N N N 26.566 -7.887  -10.740 -2.899 2.883  -0.734 H11 KPK 38 
KPK H12 H12 H 0 1 N N N 24.138 -7.626  -11.251 -2.180 0.729  -1.779 H12 KPK 39 
KPK H13 H13 H 0 1 N N N 22.869 -8.172  -12.398 -0.871 -0.476 -1.739 H13 KPK 40 
KPK H14 H14 H 0 1 N N N 24.460 -11.253 -11.808 -0.975 0.497  1.565  H14 KPK 41 
KPK H15 H15 H 0 1 N N N 21.448 -11.768 -7.343  -4.999 -3.220 2.039  H15 KPK 42 
KPK H16 H16 H 0 1 N N N 20.330 -9.784  -6.386  -6.004 -4.010 -0.053 H16 KPK 43 
KPK H17 H17 H 0 1 N N N 20.519 -7.582  -7.440  -5.207 -3.143 -2.216 H17 KPK 44 
KPK H18 H18 H 0 1 N N N 21.013 -6.653  -10.365 -3.797 -0.419 -2.913 H18 KPK 45 
KPK H19 H19 H 0 1 N N N 21.738 -6.042  -8.840  -2.208 -1.173 -2.641 H19 KPK 46 
KPK H20 H20 H 0 1 N N N 22.797 -6.643  -10.160 -3.500 -2.088 -3.456 H20 KPK 47 
# 
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 
KPK C16 C20 SING N N 1  
KPK C16 C12 SING N N 2  
KPK C20 C24 SING N N 3  
KPK C12 S8  SING N N 4  
KPK C24 O27 DOUB N N 5  
KPK C24 O26 SING N N 6  
KPK N7  C3  DOUB Y N 7  
KPK N7  C5  SING Y N 8  
KPK S8  C3  SING N N 9  
KPK C10 C5  DOUB Y N 10 
KPK C10 C15 SING Y N 11 
KPK C3  N1  SING Y N 12 
KPK C5  C2  SING Y N 13 
KPK C15 C11 DOUB Y N 14 
KPK N1  C2  SING Y N 15 
KPK N1  C4  SING N N 16 
KPK C2  C6  DOUB Y N 17 
KPK C11 C6  SING Y N 18 
KPK C4  C9  SING N N 19 
KPK C14 C9  DOUB Y N 20 
KPK C14 S19 SING Y N 21 
KPK C9  C13 SING Y N 22 
KPK S19 C17 SING Y N 23 
KPK C13 C18 SING Y N 24 
KPK C13 C17 DOUB Y N 25 
KPK C23 C18 SING N N 26 
KPK C18 C22 DOUB Y N 27 
KPK C17 C21 SING Y N 28 
KPK C22 C25 SING Y N 29 
KPK C21 C25 DOUB Y N 30 
KPK O26 H1  SING N N 31 
KPK C20 H2  SING N N 32 
KPK C20 H3  SING N N 33 
KPK C16 H4  SING N N 34 
KPK C16 H5  SING N N 35 
KPK C12 H6  SING N N 36 
KPK C12 H7  SING N N 37 
KPK C10 H8  SING N N 38 
KPK C15 H9  SING N N 39 
KPK C11 H10 SING N N 40 
KPK C6  H11 SING N N 41 
KPK C4  H12 SING N N 42 
KPK C4  H13 SING N N 43 
KPK C14 H14 SING N N 44 
KPK C21 H15 SING N N 45 
KPK C25 H16 SING N N 46 
KPK C22 H17 SING N N 47 
KPK C23 H18 SING N N 48 
KPK C23 H19 SING N N 49 
KPK C23 H20 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 
KPK SMILES           ACDLabs              12.01 "O=C(O)CCCSc2nc1ccccc1n2Cc3c4c(cccc4sc3)C"                                                                                                        
KPK InChI            InChI                1.03  "InChI=1S/C21H20N2O2S2/c1-14-6-4-9-18-20(14)15(13-27-18)12-23-17-8-3-2-7-16(17)22-21(23)26-11-5-10-19(24)25/h2-4,6-9,13H,5,10-12H2,1H3,(H,24,25)" 
KPK InChIKey         InChI                1.03  YSOMBHFITHOMPW-UHFFFAOYSA-N                                                                                                                       
KPK SMILES_CANONICAL CACTVS               3.370 "Cc1cccc2scc(Cn3c(SCCCC(O)=O)nc4ccccc34)c12"                                                                                                      
KPK SMILES           CACTVS               3.370 "Cc1cccc2scc(Cn3c(SCCCC(O)=O)nc4ccccc34)c12"                                                                                                      
KPK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cccc2c1c(cs2)Cn3c4ccccc4nc3SCCCC(=O)O"                                                                                                        
KPK SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cccc2c1c(cs2)Cn3c4ccccc4nc3SCCCC(=O)O"                                                                                                        
# 
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 
KPK "SYSTEMATIC NAME" ACDLabs              12.01 "4-({1-[(4-methyl-1-benzothiophen-3-yl)methyl]-1H-benzimidazol-2-yl}sulfanyl)butanoic acid" 
KPK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[1-[(4-methyl-1-benzothiophen-3-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KPK "Create component" 2013-05-20 PDBJ 
KPK "Initial release"  2013-10-30 RCSB 
# 
