data_K23 # _chem_comp.id K23 _chem_comp.name "6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H17 Cl2 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-25 _chem_comp.pdbx_modified_date 2011-06-04 _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 462.327 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K23 _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 3LBK _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 K23 C1 C1 C 0 1 Y N N 19.389 15.124 3.363 -3.878 -2.745 0.298 C1 K23 1 K23 CL2 CL2 CL 0 0 N N N 19.838 13.723 4.262 -5.166 -3.909 0.269 CL2 K23 2 K23 C3 C3 C 0 1 Y N N 19.663 16.395 3.778 -3.765 -1.871 1.372 C3 K23 3 K23 C4 C4 C 0 1 Y N N 19.280 17.487 3.014 -2.759 -0.948 1.411 C4 K23 4 K23 C5 C5 C 0 1 Y N N 18.604 17.292 1.815 -1.835 -0.882 0.366 C5 K23 5 K23 C6 C6 C 0 1 Y N N 18.343 15.998 1.401 -1.943 -1.764 -0.725 C6 K23 6 K23 C7 C7 C 0 1 Y N N 18.735 14.918 2.164 -2.974 -2.701 -0.742 C7 K23 7 K23 N8 N8 N 0 1 Y N N 17.703 16.030 0.264 -0.919 -1.488 -1.602 N8 K23 8 K23 C9 C9 C 0 1 Y N N 17.548 17.296 -0.113 -0.145 -0.450 -1.117 C9 K23 9 K23 C10 C10 C 0 1 N N N 16.808 17.596 -1.436 0.994 0.098 -1.759 C10 K23 10 K23 O11 O11 O 0 1 N N N 16.134 16.659 -1.901 1.404 -0.397 -2.946 O11 K23 11 K23 O12 O12 O 0 1 N N N 16.859 18.705 -1.968 1.604 1.015 -1.239 O12 K23 12 K23 C13 C13 C 0 1 Y N N 18.053 18.134 0.861 -0.665 -0.033 0.102 C13 K23 13 K23 C14 C14 C 0 1 Y N N 18.161 19.526 0.910 -0.148 1.044 0.957 C14 K23 14 K23 C15 C15 C 0 1 Y N N 17.511 20.448 1.751 -0.503 2.385 0.916 C15 K23 15 K23 C16 C16 C 0 1 Y N N 16.529 20.219 2.706 -1.482 3.006 -0.005 C16 K23 16 K23 C17 C17 C 0 1 Y N N 16.575 20.918 3.899 -2.284 4.061 0.432 C17 K23 17 K23 C18 C18 C 0 1 Y N N 15.607 20.762 4.874 -3.194 4.635 -0.431 C18 K23 18 K23 C19 C19 C 0 1 Y N N 14.539 19.915 4.642 -3.312 4.168 -1.728 C19 K23 19 K23 C20 C20 C 0 1 Y N N 14.472 19.234 3.434 -2.520 3.122 -2.168 C20 K23 20 K23 C21 C21 C 0 1 Y N N 15.461 19.391 2.473 -1.602 2.543 -1.316 C21 K23 21 K23 N22 N22 N 0 1 Y N N 17.972 21.675 1.475 0.206 3.016 1.868 N22 K23 22 K23 C23 C23 C 0 1 Y N N 18.884 21.563 0.510 0.968 2.158 2.488 C23 K23 23 K23 N24 N24 N 0 1 Y N N 19.005 20.267 0.191 0.782 0.927 1.966 N24 K23 24 K23 C25 C25 C 0 1 N N N 19.881 19.741 -0.846 1.449 -0.306 2.392 C25 K23 25 K23 C26 C26 C 0 1 Y N N 21.033 18.967 -0.296 2.655 -0.552 1.522 C26 K23 26 K23 C27 C27 C 0 1 Y N N 21.404 17.807 -0.941 3.885 -0.035 1.884 C27 K23 27 K23 C28 C28 C 0 1 Y N N 22.466 17.081 -0.443 4.991 -0.260 1.086 C28 K23 28 K23 C29 C29 C 0 1 Y N N 23.134 17.512 0.668 4.867 -1.002 -0.075 C29 K23 29 K23 CL30 CL30 CL 0 0 N N N 24.473 16.601 1.207 6.256 -1.285 -1.077 CL30 K23 30 K23 C31 C31 C 0 1 Y N N 22.774 18.682 1.327 3.636 -1.519 -0.436 C31 K23 31 K23 C32 C32 C 0 1 Y N N 21.700 19.405 0.833 2.531 -1.298 0.365 C32 K23 32 K23 H3 H3 H 0 1 N N N 20.184 16.552 4.711 -4.479 -1.920 2.181 H3 K23 33 K23 H4 H4 H 0 1 N N N 19.507 18.488 3.350 -2.677 -0.271 2.248 H4 K23 34 K23 H7 H7 H 0 1 N N N 18.531 13.913 1.825 -3.068 -3.388 -1.570 H7 K23 35 K23 HN8 HN8 H 0 1 N N N 17.381 15.230 -0.243 -0.764 -1.954 -2.438 HN8 K23 36 K23 HO11 HO11 H 0 0 N N N 15.696 16.946 -2.693 2.188 0.041 -3.305 HO11 K23 37 K23 H17 H17 H 0 1 N N N 17.390 21.605 4.074 -2.193 4.426 1.444 H17 K23 38 K23 H18 H18 H 0 1 N N N 15.684 21.297 5.809 -3.816 5.452 -0.094 H18 K23 39 K23 H19 H19 H 0 1 N N N 13.769 19.785 5.388 -4.027 4.620 -2.400 H19 K23 40 K23 H20 H20 H 0 1 N N N 13.640 18.574 3.240 -2.617 2.761 -3.181 H20 K23 41 K23 H21 H21 H 0 1 N N N 15.389 18.858 1.536 -0.981 1.730 -1.661 H21 K23 42 K23 H23 H23 H 0 1 N N N 19.432 22.378 0.061 1.643 2.395 3.297 H23 K23 43 K23 H25 H25 H 0 1 N N N 19.291 19.073 -1.491 1.765 -0.208 3.431 H25 K23 44 K23 H25A H25A H 0 0 N N N 20.278 20.587 -1.426 0.758 -1.144 2.300 H25A K23 45 K23 H27 H27 H 0 1 N N N 20.873 17.473 -1.820 3.982 0.545 2.790 H27 K23 46 K23 H28 H28 H 0 1 N N N 22.771 16.168 -0.933 5.952 0.144 1.369 H28 K23 47 K23 H31 H31 H 0 1 N N N 23.316 19.018 2.199 3.538 -2.099 -1.342 H31 K23 48 K23 H32 H32 H 0 1 N N N 21.384 20.310 1.330 1.571 -1.706 0.086 H32 K23 49 # 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 K23 C1 CL2 SING N N 1 K23 C1 C3 DOUB Y N 2 K23 C1 C7 SING Y N 3 K23 C3 C4 SING Y N 4 K23 C4 C5 DOUB Y N 5 K23 C5 C6 SING Y N 6 K23 C5 C13 SING Y N 7 K23 C6 C7 DOUB Y N 8 K23 C6 N8 SING Y N 9 K23 N8 C9 SING Y N 10 K23 C9 C10 SING N N 11 K23 C9 C13 DOUB Y N 12 K23 C10 O11 SING N N 13 K23 C10 O12 DOUB N N 14 K23 C13 C14 SING Y N 15 K23 C14 C15 DOUB Y N 16 K23 C14 N24 SING Y N 17 K23 C15 C16 SING Y N 18 K23 C15 N22 SING Y N 19 K23 C16 C17 DOUB Y N 20 K23 C16 C21 SING Y N 21 K23 C17 C18 SING Y N 22 K23 C18 C19 DOUB Y N 23 K23 C19 C20 SING Y N 24 K23 C20 C21 DOUB Y N 25 K23 N22 C23 DOUB Y N 26 K23 C23 N24 SING Y N 27 K23 N24 C25 SING N N 28 K23 C25 C26 SING N N 29 K23 C26 C27 DOUB Y N 30 K23 C26 C32 SING Y N 31 K23 C27 C28 SING Y N 32 K23 C28 C29 DOUB Y N 33 K23 C29 CL30 SING N N 34 K23 C29 C31 SING Y N 35 K23 C31 C32 DOUB Y N 36 K23 C3 H3 SING N N 37 K23 C4 H4 SING N N 38 K23 C7 H7 SING N N 39 K23 N8 HN8 SING N N 40 K23 O11 HO11 SING N N 41 K23 C17 H17 SING N N 42 K23 C18 H18 SING N N 43 K23 C19 H19 SING N N 44 K23 C20 H20 SING N N 45 K23 C21 H21 SING N N 46 K23 C23 H23 SING N N 47 K23 C25 H25 SING N N 48 K23 C25 H25A SING N N 49 K23 C27 H27 SING N N 50 K23 C28 H28 SING N N 51 K23 C31 H31 SING N N 52 K23 C32 H32 SING N N 53 # 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 K23 SMILES_CANONICAL CACTVS 3.352 "OC(=O)c1[nH]c2cc(Cl)ccc2c1c3n(Cc4ccc(Cl)cc4)cnc3c5ccccc5" K23 SMILES CACTVS 3.352 "OC(=O)c1[nH]c2cc(Cl)ccc2c1c3n(Cc4ccc(Cl)cc4)cnc3c5ccccc5" K23 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2c(n(cn2)Cc3ccc(cc3)Cl)c4c5ccc(cc5[nH]c4C(=O)O)Cl" K23 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2c(n(cn2)Cc3ccc(cc3)Cl)c4c5ccc(cc5[nH]c4C(=O)O)Cl" K23 InChI InChI 1.03 "InChI=1S/C25H17Cl2N3O2/c26-17-8-6-15(7-9-17)13-30-14-28-22(16-4-2-1-3-5-16)24(30)21-19-11-10-18(27)12-20(19)29-23(21)25(31)32/h1-12,14,29H,13H2,(H,31,32)" K23 InChIKey InChI 1.03 QZJRNGXHRQJBJH-UHFFFAOYSA-N # 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 K23 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenyl-imidazol-4-yl]-1H-indole-2-carboxylic 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 K23 "Create component" 2010-01-25 PDBJ K23 "Modify aromatic_flag" 2011-06-04 RCSB K23 "Modify descriptor" 2011-06-04 RCSB #