data_KN9 # _chem_comp.id KN9 _chem_comp.name "N-[2-[[[3-(4'-Chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4'-methoxybenzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H29 Cl N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzene-1-sulfonamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-21 _chem_comp.pdbx_modified_date 2021-03-01 _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 501.037 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KN9 _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 6M7H _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 KN9 C1 C1 C 0 1 N N N 4.998 6.052 155.900 0.234 -1.505 -2.335 C1 KN9 1 KN9 C10 C2 C 0 1 Y N N 5.243 12.182 159.591 5.533 0.331 -1.421 C10 KN9 2 KN9 C11 C3 C 0 1 N N N 6.330 6.910 157.702 -1.655 -0.126 -1.711 C11 KN9 3 KN9 C12 C4 C 0 1 Y N N 7.504 5.939 157.569 -2.581 -1.306 -1.567 C12 KN9 4 KN9 C13 C5 C 0 1 Y N N 7.326 4.609 157.911 -3.014 -1.986 -2.688 C13 KN9 5 KN9 C14 C6 C 0 1 Y N N 8.373 3.712 157.796 -3.864 -3.069 -2.557 C14 KN9 6 KN9 C15 C7 C 0 1 Y N N 9.608 4.129 157.351 -4.283 -3.475 -1.303 C15 KN9 7 KN9 C16 C8 C 0 1 Y N N 9.798 5.457 157.014 -3.853 -2.799 -0.177 C16 KN9 8 KN9 C17 C9 C 0 1 Y N N 8.750 6.362 157.111 -2.996 -1.714 -0.305 C17 KN9 9 KN9 C18 C10 C 0 1 N N N 8.989 8.240 155.401 -1.357 -1.476 1.539 C18 KN9 10 KN9 C19 C11 C 0 1 Y N N 11.159 8.328 158.547 -2.586 1.722 0.758 C19 KN9 11 KN9 C2 C12 C 0 1 N N N 4.791 8.298 156.535 0.599 0.635 -1.264 C2 KN9 12 KN9 C20 C13 C 0 1 Y N N 11.338 7.555 159.687 -3.056 2.343 -0.384 C20 KN9 13 KN9 C21 C14 C 0 1 Y N N 12.621 7.188 160.085 -2.422 3.471 -0.869 C21 KN9 14 KN9 C22 C15 C 0 1 Y N N 13.724 7.581 159.352 -1.313 3.980 -0.208 C22 KN9 15 KN9 C23 C16 C 0 1 Y N N 13.544 8.353 158.218 -0.844 3.355 0.938 C23 KN9 16 KN9 C24 C17 C 0 1 Y N N 12.268 8.713 157.817 -1.481 2.227 1.418 C24 KN9 17 KN9 C26 C18 C 0 1 N N N 16.032 7.404 158.828 0.448 5.557 0.048 C26 KN9 18 KN9 C27 C19 C 0 1 N N N 8.155 7.338 154.499 -1.729 -2.582 2.528 C27 KN9 19 KN9 C3 C20 C 0 1 N N N 5.540 9.592 156.834 1.921 0.213 -0.674 C3 KN9 20 KN9 C4 C21 C 0 1 N N N 4.819 10.283 157.986 3.048 0.473 -1.321 C4 KN9 21 KN9 C5 C22 C 0 1 Y N N 5.608 11.510 158.433 4.344 0.059 -0.742 C5 KN9 22 KN9 C6 C23 C 0 1 Y N N 6.677 11.959 157.686 4.383 -0.605 0.484 C6 KN9 23 KN9 C7 C24 C 0 1 Y N N 7.382 13.077 158.105 5.595 -0.990 1.019 C7 KN9 24 KN9 C8 C25 C 0 1 Y N N 7.020 13.748 159.264 6.772 -0.717 0.341 C8 KN9 25 KN9 C9 C26 C 0 1 Y N N 5.943 13.300 160.016 6.739 -0.058 -0.876 C9 KN9 26 KN9 N1 N1 N 0 1 N N N 5.731 7.199 156.406 -0.287 -0.532 -1.366 N1 KN9 27 KN9 N2 N2 N 0 1 N N N 9.024 7.740 156.765 -2.559 -1.029 0.831 N2 KN9 28 KN9 O1 O1 O 0 1 N N N 7.085 7.716 154.157 -2.192 -3.727 1.810 O1 KN9 29 KN9 O2 O2 O 0 1 N N N 9.340 10.338 157.511 -3.237 0.311 2.789 O2 KN9 30 KN9 O25 O3 O 0 1 N N N 15.012 7.213 159.769 -0.688 5.089 -0.683 O25 KN9 31 KN9 O3 O4 O 0 1 N N N 8.489 8.531 159.340 -4.672 0.243 0.744 O3 KN9 32 KN9 S S1 S 0 1 N N N 9.475 8.780 158.038 -3.401 0.288 1.378 S KN9 33 KN9 CL CL1 CL 0 0 N N N 7.953 15.187 159.766 8.293 -1.204 1.020 CL KN9 34 KN9 H1 H1 H 0 1 N N N 5.683 5.198 155.790 1.221 -1.842 -2.017 H1 KN9 35 KN9 H2 H2 H 0 1 N N N 4.195 5.790 156.605 -0.441 -2.359 -2.391 H2 KN9 36 KN9 H3 H3 H 0 1 N N N 4.560 6.299 154.922 0.309 -1.037 -3.316 H3 KN9 37 KN9 H4 H4 H 0 1 N N N 4.402 11.829 160.169 5.508 0.841 -2.372 H4 KN9 38 KN9 H5 H5 H 0 1 N N N 6.691 7.849 158.147 -1.679 0.231 -2.741 H5 KN9 39 KN9 H6 H6 H 0 1 N N N 5.568 6.463 158.357 -1.977 0.673 -1.042 H6 KN9 40 KN9 H7 H7 H 0 1 N N N 6.365 4.270 158.269 -2.689 -1.671 -3.669 H7 KN9 41 KN9 H8 H8 H 0 1 N N N 8.221 2.675 158.058 -4.201 -3.599 -3.435 H8 KN9 42 KN9 H9 H9 H 0 1 N N N 10.422 3.424 157.266 -4.947 -4.321 -1.204 H9 KN9 43 KN9 H10 H10 H 0 1 N N N 10.767 5.792 156.674 -4.178 -3.120 0.802 H10 KN9 44 KN9 H11 H11 H 0 1 N N N 10.016 8.286 155.010 -0.921 -0.636 2.080 H11 KN9 45 KN9 H12 H12 H 0 1 N N N 8.551 9.249 155.401 -0.634 -1.860 0.820 H12 KN9 46 KN9 H13 H13 H 0 1 N N N 4.231 8.410 155.595 0.139 1.386 -0.623 H13 KN9 47 KN9 H14 H14 H 0 1 N N N 4.091 8.084 157.356 0.762 1.055 -2.256 H14 KN9 48 KN9 H15 H15 H 0 1 N N N 10.482 7.239 160.265 -3.918 1.946 -0.898 H15 KN9 49 KN9 H16 H16 H 0 1 N N N 12.755 6.591 160.975 -2.789 3.956 -1.761 H16 KN9 50 KN9 H17 H17 H 0 1 N N N 14.400 8.676 157.644 0.019 3.749 1.454 H17 KN9 51 KN9 H18 H18 H 0 1 N N N 12.138 9.303 156.922 -1.116 1.740 2.311 H18 KN9 52 KN9 H19 H19 H 0 1 N N N 16.993 7.084 159.258 0.851 6.445 -0.437 H19 KN9 53 KN9 H20 H20 H 0 1 N N N 15.817 6.809 157.928 0.147 5.803 1.067 H20 KN9 54 KN9 H21 H21 H 0 1 N N N 16.087 8.469 158.558 1.210 4.778 0.073 H21 KN9 55 KN9 H22 H22 H 0 1 N N N 8.008 6.389 155.035 -0.853 -2.852 3.117 H22 KN9 56 KN9 H23 H23 H 0 1 N N N 6.420 9.953 156.323 1.948 -0.301 0.275 H23 KN9 57 KN9 H25 H25 H 0 1 N N N 3.887 9.953 158.421 3.020 0.987 -2.270 H25 KN9 58 KN9 H27 H27 H 0 1 N N N 6.963 11.443 156.781 3.466 -0.818 1.014 H27 KN9 59 KN9 H28 H28 H 0 1 N N N 8.221 13.429 157.523 5.627 -1.504 1.968 H28 KN9 60 KN9 H29 H29 H 0 1 N N N 5.654 13.816 160.920 7.659 0.148 -1.402 H29 KN9 61 KN9 H24 H24 H 0 1 N N N 8.743 7.157 153.587 -2.517 -2.226 3.192 H24 KN9 62 KN9 H26 H26 H 0 1 N N N 6.679 7.060 153.603 -2.446 -4.470 2.376 H26 KN9 63 # # 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 KN9 O1 C27 SING N N 1 KN9 C27 C18 SING N N 2 KN9 C18 N2 SING N N 3 KN9 C1 N1 SING N N 4 KN9 N1 C2 SING N N 5 KN9 N1 C11 SING N N 6 KN9 C2 C3 SING N N 7 KN9 N2 C17 SING N N 8 KN9 N2 S SING N N 9 KN9 C3 C4 DOUB N E 10 KN9 C16 C17 DOUB Y N 11 KN9 C16 C15 SING Y N 12 KN9 C17 C12 SING Y N 13 KN9 C15 C14 DOUB Y N 14 KN9 O2 S DOUB N N 15 KN9 C12 C11 SING N N 16 KN9 C12 C13 DOUB Y N 17 KN9 C6 C7 DOUB Y N 18 KN9 C6 C5 SING Y N 19 KN9 C14 C13 SING Y N 20 KN9 C24 C23 DOUB Y N 21 KN9 C24 C19 SING Y N 22 KN9 C4 C5 SING N N 23 KN9 S C19 SING N N 24 KN9 S O3 DOUB N N 25 KN9 C7 C8 SING Y N 26 KN9 C23 C22 SING Y N 27 KN9 C5 C10 DOUB Y N 28 KN9 C19 C20 DOUB Y N 29 KN9 C26 O25 SING N N 30 KN9 C8 CL SING N N 31 KN9 C8 C9 DOUB Y N 32 KN9 C22 O25 SING N N 33 KN9 C22 C21 DOUB Y N 34 KN9 C10 C9 SING Y N 35 KN9 C20 C21 SING Y N 36 KN9 C1 H1 SING N N 37 KN9 C1 H2 SING N N 38 KN9 C1 H3 SING N N 39 KN9 C10 H4 SING N N 40 KN9 C11 H5 SING N N 41 KN9 C11 H6 SING N N 42 KN9 C13 H7 SING N N 43 KN9 C14 H8 SING N N 44 KN9 C15 H9 SING N N 45 KN9 C16 H10 SING N N 46 KN9 C18 H11 SING N N 47 KN9 C18 H12 SING N N 48 KN9 C2 H13 SING N N 49 KN9 C2 H14 SING N N 50 KN9 C20 H15 SING N N 51 KN9 C21 H16 SING N N 52 KN9 C23 H17 SING N N 53 KN9 C24 H18 SING N N 54 KN9 C26 H19 SING N N 55 KN9 C26 H20 SING N N 56 KN9 C26 H21 SING N N 57 KN9 C27 H22 SING N N 58 KN9 C3 H23 SING N N 59 KN9 C4 H25 SING N N 60 KN9 C6 H27 SING N N 61 KN9 C7 H28 SING N N 62 KN9 C9 H29 SING N N 63 KN9 C27 H24 SING N N 64 KN9 O1 H26 SING N N 65 # # 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 KN9 SMILES ACDLabs 12.01 "CN(Cc1ccccc1N(CCO)S(c2ccc(OC)cc2)(=O)=O)C\C=C\c3ccc(cc3)Cl" KN9 InChI InChI 1.03 "InChI=1S/C26H29ClN2O4S/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25/h3-16,30H,17-20H2,1-2H3/b6-5+" KN9 InChIKey InChI 1.03 LLLQTDSSHZREGW-AATRIKPKSA-N KN9 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)[S](=O)(=O)N(CCO)c2ccccc2CN(C)C\C=C\c3ccc(Cl)cc3" KN9 SMILES CACTVS 3.385 "COc1ccc(cc1)[S](=O)(=O)N(CCO)c2ccccc2CN(C)CC=Cc3ccc(Cl)cc3" KN9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C/C=C/c1ccc(cc1)Cl)Cc2ccccc2N(CCO)S(=O)(=O)c3ccc(cc3)OC" KN9 SMILES "OpenEye OEToolkits" 2.0.7 "CN(CC=Cc1ccc(cc1)Cl)Cc2ccccc2N(CCO)S(=O)(=O)c3ccc(cc3)OC" # # 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 KN9 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzene-1-sulfonamide" KN9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[2-[[[(~{E})-3-(4-chlorophenyl)prop-2-enyl]-methyl-amino]methyl]phenyl]-~{N}-(2-hydroxyethyl)-4-methoxy-benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KN9 "Create component" 2018-08-21 RCSB KN9 "Modify formula" 2019-05-06 RCSB KN9 "Modify descriptor" 2019-05-07 RCSB KN9 "Initial release" 2019-08-28 RCSB KN9 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KN9 _pdbx_chem_comp_synonyms.name "N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzene-1-sulfonamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##