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 #