data_K5K # _chem_comp.id K5K _chem_comp.name "2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 Cl2 N2 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-26 _chem_comp.pdbx_modified_date 2019-08-02 _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 499.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K5K _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 6RJ6 _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 K5K C4 C1 C 0 1 Y N N 16.244 -13.134 1.573 4.532 -1.416 0.402 C4 K5K 1 K5K C5 C2 C 0 1 Y N N 17.097 -12.942 0.482 3.914 -0.213 0.031 C5 K5K 2 K5K C6 C3 C 0 1 Y N N 17.055 -13.940 -0.508 4.635 0.742 -0.712 C6 K5K 3 K5K C8 C4 C 0 1 Y N N 18.635 -12.447 -1.121 2.574 1.543 -0.347 C8 K5K 4 K5K C10 C5 C 0 1 N N N 19.678 -11.810 -1.989 1.408 2.438 -0.363 C10 K5K 5 K5K N12 N1 N 0 1 N N N 20.621 -11.099 -1.337 0.230 2.021 0.143 N12 K5K 6 K5K C15 C6 C 0 1 N N N 18.233 -14.440 -2.688 4.142 3.028 -1.668 C15 K5K 7 K5K C17 C7 C 0 1 N N N 22.505 -9.606 -0.928 -0.984 3.870 1.185 C17 K5K 8 K5K C20 C8 C 0 1 Y N N 19.008 -7.421 -2.777 -4.400 1.501 -0.702 C20 K5K 9 K5K C21 C9 C 0 1 Y N N 19.340 -7.123 -4.089 -4.463 0.431 0.170 C21 K5K 10 K5K C22 C10 C 0 1 Y N N 20.367 -7.801 -4.729 -3.391 0.149 0.995 C22 K5K 11 K5K C1 C11 C 0 1 Y N N 15.381 -14.225 1.677 5.838 -1.652 0.036 C1 K5K 12 K5K C14 C12 C 0 1 N N N 14.420 -16.387 0.723 7.973 -0.986 -1.093 C14 K5K 13 K5K C16 C13 C 0 1 N N S 21.539 -10.152 -1.970 -0.958 2.869 0.028 C16 K5K 14 K5K C18 C14 C 0 1 Y N N 20.795 -9.048 -2.701 -2.195 2.010 0.080 C18 K5K 15 K5K C19 C15 C 0 1 Y N N 19.737 -8.378 -2.094 -3.266 2.290 -0.749 C19 K5K 16 K5K C2 C16 C 0 1 Y N N 15.337 -15.192 0.664 6.544 -0.710 -0.702 C2 K5K 17 K5K C23 C17 C 0 1 Y N N 21.082 -8.762 -4.031 -2.256 0.937 0.948 C23 K5K 18 K5K C27 C18 C 0 1 N N N 19.217 -4.365 -4.753 -5.605 -1.879 -0.993 C27 K5K 19 K5K C29 C19 C 0 1 N N N 20.108 -4.273 -3.526 -6.787 -2.813 -1.034 C29 K5K 20 K5K C3 C20 C 0 1 Y N N 16.200 -15.037 -0.418 5.954 0.479 -1.070 C3 K5K 21 K5K C9 C21 C 0 1 Y N N 18.099 -12.005 0.069 2.620 0.320 0.244 C9 K5K 22 K5K N7 N2 N 0 1 Y N N 17.987 -13.626 -1.498 3.796 1.809 -0.933 N7 K5K 23 K5K O11 O1 O 0 1 N N N 19.637 -11.901 -3.218 1.506 3.557 -0.831 O11 K5K 24 K5K O25 O2 O 0 1 N N N 23.328 -10.637 -0.407 -1.139 3.168 2.420 O25 K5K 25 K5K O26 O3 O 0 1 N N N 17.095 -5.837 -4.364 -5.908 -1.112 1.545 O26 K5K 26 K5K O28 O4 O 0 1 N N N 18.452 -6.259 -6.379 -6.952 0.287 -0.208 O28 K5K 27 K5K O30 O5 O 0 1 N N N 19.550 -4.267 -2.405 -6.784 -3.862 -1.872 O30 K5K 28 K5K O31 O6 O 0 1 N N N 21.344 -4.185 -3.711 -7.737 -2.618 -0.313 O31 K5K 29 K5K S24 S1 S 0 1 N N N 18.388 -5.934 -4.980 -5.909 -0.574 0.230 S24 K5K 30 K5K CL1 CL1 CL 0 0 N N N 16.295 -11.961 2.834 3.657 -2.598 1.324 CL1 K5K 31 K5K CL2 CL2 CL 0 0 N N N 14.335 -14.384 3.040 6.608 -3.137 0.501 CL2 K5K 32 K5K H1 H1 H 0 1 N N N 20.698 -11.229 -0.348 0.170 1.158 0.583 H1 K5K 33 K5K H2 H2 H 0 1 N N N 17.552 -15.304 -2.689 4.614 3.739 -0.991 H2 K5K 34 K5K H3 H3 H 0 1 N N N 18.057 -13.834 -3.589 4.833 2.782 -2.475 H3 K5K 35 K5K H4 H4 H 0 1 N N N 19.275 -14.794 -2.681 3.238 3.470 -2.086 H4 K5K 36 K5K H5 H5 H 0 1 N N N 23.141 -8.839 -1.394 -0.049 4.431 1.201 H5 K5K 37 K5K H6 H6 H 0 1 N N N 21.930 -9.155 -0.106 -1.819 4.559 1.052 H6 K5K 38 K5K H7 H7 H 0 1 N N N 18.188 -6.911 -2.293 -5.237 1.720 -1.350 H7 K5K 39 K5K H8 H8 H 0 1 N N N 20.607 -7.583 -5.759 -3.439 -0.688 1.677 H8 K5K 40 K5K H9 H9 H 0 1 N N N 14.931 -17.217 1.234 7.994 -1.492 -2.058 H9 K5K 41 K5K H10 H10 H 0 1 N N N 13.507 -16.122 1.277 8.519 -0.045 -1.164 H10 K5K 42 K5K H11 H11 H 0 1 N N N 14.152 -16.694 -0.299 8.439 -1.620 -0.339 H11 K5K 43 K5K H12 H12 H 0 1 N N N 22.134 -10.699 -2.716 -0.930 3.409 -0.918 H12 K5K 44 K5K H13 H13 H 0 1 N N N 19.480 -8.609 -1.071 -3.215 3.123 -1.434 H13 K5K 45 K5K H14 H14 H 0 1 N N N 21.876 -9.298 -4.529 -1.418 0.716 1.593 H14 K5K 46 K5K H15 H15 H 0 1 N N N 19.840 -4.178 -5.640 -4.711 -2.436 -0.714 H15 K5K 47 K5K H16 H16 H 0 1 N N N 18.448 -3.583 -4.674 -5.462 -1.430 -1.975 H16 K5K 48 K5K H17 H17 H 0 1 N N N 16.207 -15.780 -1.202 6.514 1.206 -1.640 H17 K5K 49 K5K H18 H18 H 0 1 N N N 18.385 -11.108 0.598 1.815 -0.158 0.782 H18 K5K 50 K5K H19 H19 H 0 1 N N N 23.921 -10.273 0.240 -1.163 3.741 3.198 H19 K5K 51 K5K H20 H20 H 0 1 N N N 20.207 -4.186 -1.724 -7.564 -4.433 -1.863 H20 K5K 52 # # 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 K5K O28 S24 DOUB N N 1 K5K S24 C27 SING N N 2 K5K S24 O26 DOUB N N 3 K5K S24 C21 SING N N 4 K5K C27 C29 SING N N 5 K5K C22 C21 DOUB Y N 6 K5K C22 C23 SING Y N 7 K5K C21 C20 SING Y N 8 K5K C23 C18 DOUB Y N 9 K5K O31 C29 DOUB N N 10 K5K C29 O30 SING N N 11 K5K O11 C10 DOUB N N 12 K5K C20 C19 DOUB Y N 13 K5K C18 C19 SING Y N 14 K5K C18 C16 SING N N 15 K5K C15 N7 SING N N 16 K5K C10 N12 SING N N 17 K5K C10 C8 SING N N 18 K5K C16 N12 SING N N 19 K5K C16 C17 SING N N 20 K5K N7 C8 SING Y N 21 K5K N7 C6 SING Y N 22 K5K C8 C9 DOUB Y N 23 K5K C17 O25 SING N N 24 K5K C6 C3 DOUB Y N 25 K5K C6 C5 SING Y N 26 K5K C3 C2 SING Y N 27 K5K C9 C5 SING Y N 28 K5K C5 C4 DOUB Y N 29 K5K C2 C14 SING N N 30 K5K C2 C1 DOUB Y N 31 K5K C4 C1 SING Y N 32 K5K C4 CL1 SING N N 33 K5K C1 CL2 SING N N 34 K5K N12 H1 SING N N 35 K5K C15 H2 SING N N 36 K5K C15 H3 SING N N 37 K5K C15 H4 SING N N 38 K5K C17 H5 SING N N 39 K5K C17 H6 SING N N 40 K5K C20 H7 SING N N 41 K5K C22 H8 SING N N 42 K5K C14 H9 SING N N 43 K5K C14 H10 SING N N 44 K5K C14 H11 SING N N 45 K5K C16 H12 SING N N 46 K5K C19 H13 SING N N 47 K5K C23 H14 SING N N 48 K5K C27 H15 SING N N 49 K5K C27 H16 SING N N 50 K5K C3 H17 SING N N 51 K5K C9 H18 SING N N 52 K5K O25 H19 SING N N 53 K5K O30 H20 SING N N 54 # # 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 K5K InChI InChI 1.03 "InChI=1S/C21H20Cl2N2O6S/c1-11-7-16-14(20(23)19(11)22)8-17(25(16)2)21(29)24-15(9-26)12-3-5-13(6-4-12)32(30,31)10-18(27)28/h3-8,15,26H,9-10H2,1-2H3,(H,24,29)(H,27,28)/t15-/m1/s1" K5K InChIKey InChI 1.03 CJEJFFCPVBZSIE-OAHLLOKOSA-N K5K SMILES_CANONICAL CACTVS 3.385 "Cn1c(cc2c(Cl)c(Cl)c(C)cc12)C(=O)N[C@H](CO)c3ccc(cc3)[S](=O)(=O)CC(O)=O" K5K SMILES CACTVS 3.385 "Cn1c(cc2c(Cl)c(Cl)c(C)cc12)C(=O)N[CH](CO)c3ccc(cc3)[S](=O)(=O)CC(O)=O" K5K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc(n2C)C(=O)N[C@H](CO)c3ccc(cc3)S(=O)(=O)CC(=O)O)c(c1Cl)Cl" K5K SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc(n2C)C(=O)NC(CO)c3ccc(cc3)S(=O)(=O)CC(=O)O)c(c1Cl)Cl" # _pdbx_chem_comp_identifier.comp_id K5K _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic 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 K5K "Create component" 2019-04-26 EBI K5K "Initial release" 2019-08-07 RCSB ##