data_K67 # _chem_comp.id K67 _chem_comp.name "N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H30 N2 O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-04 _chem_comp.pdbx_modified_date 2016-05-20 _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 582.688 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K67 _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 4ZY3 _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 K67 O2 O1 O 0 1 N N N -52.686 -1.742 -11.657 1.652 -2.540 -2.238 O2 K67 1 K67 S1 S1 S 0 1 N N N -53.657 -0.936 -10.945 2.498 -2.579 -1.097 S1 K67 2 K67 O1 O2 O 0 1 N N N -53.631 0.507 -10.772 3.725 -3.295 -1.063 O1 K67 3 K67 C9 C1 C 0 1 Y N N -55.125 -1.244 -11.710 2.888 -0.905 -0.709 C9 K67 4 K67 C10 C2 C 0 1 Y N N -55.134 -1.973 -12.880 2.123 0.121 -1.233 C10 K67 5 K67 C11 C3 C 0 1 Y N N -56.373 -2.261 -13.519 2.424 1.434 -0.927 C11 K67 6 K67 C12 C4 C 0 1 Y N N -57.600 -1.824 -12.985 3.493 1.723 -0.091 C12 K67 7 K67 O7 O3 O 0 1 N N N -58.852 -2.071 -13.653 3.791 3.013 0.212 O7 K67 8 K67 C23 C5 C 0 1 N N N -59.446 -3.353 -13.997 4.905 3.236 1.078 C23 K67 9 K67 C24 C6 C 0 1 N N N -58.525 -4.563 -14.204 5.084 4.739 1.303 C24 K67 10 K67 C13 C7 C 0 1 Y N N -57.560 -1.092 -11.775 4.258 0.691 0.434 C13 K67 11 K67 C14 C8 C 0 1 Y N N -56.340 -0.753 -11.149 3.954 -0.620 0.124 C14 K67 12 K67 N1 N1 N 0 1 N N N -53.675 -1.468 -9.438 1.578 -3.169 0.148 N1 K67 13 K67 C8 C9 C 0 1 Y N N -53.505 -2.729 -8.962 0.271 -2.708 0.330 C8 K67 14 K67 C3 C10 C 0 1 Y N N -54.393 -3.900 -9.055 -0.066 -2.020 1.475 C3 K67 15 K67 C2 C11 C 0 1 N N N -55.854 -3.849 -9.536 0.982 -1.767 2.527 C2 K67 16 K67 C16 C12 C 0 1 N N N -55.996 -5.101 -10.406 1.757 -0.523 2.176 C16 K67 17 K67 O3 O4 O 0 1 N N N -55.454 -5.090 -11.531 1.486 0.095 1.175 O3 K67 18 K67 C41 C13 C 0 1 N N N -56.711 -6.295 -9.798 2.871 -0.051 3.075 C41 K67 19 K67 C4 C14 C 0 1 Y N N -53.933 -5.174 -8.593 -1.363 -1.554 1.671 C4 K67 20 K67 C7 C15 C 0 1 Y N N -52.117 -3.011 -8.515 -0.707 -2.940 -0.660 C7 K67 21 K67 C37 C16 C 0 1 Y N N -51.203 -1.906 -8.396 -0.397 -3.633 -1.840 C37 K67 22 K67 C38 C17 C 0 1 Y N N -49.909 -2.242 -7.932 -1.365 -3.840 -2.775 C38 K67 23 K67 C39 C18 C 0 1 Y N N -49.562 -3.523 -7.493 -2.663 -3.374 -2.578 C39 K67 24 K67 C40 C19 C 0 1 Y N N -50.446 -4.631 -7.589 -3.000 -2.698 -1.445 C40 K67 25 K67 C6 C20 C 0 1 Y N N -51.728 -4.387 -8.060 -2.027 -2.466 -0.459 C6 K67 26 K67 C5 C21 C 0 1 Y N N -52.686 -5.498 -8.131 -2.342 -1.769 0.727 C5 K67 27 K67 N2 N2 N 0 1 N N N -52.508 -6.834 -7.880 -3.640 -1.296 0.940 N2 K67 28 K67 S2 S2 S 0 1 N N N -51.604 -7.895 -8.766 -3.877 0.158 1.696 S2 K67 29 K67 O6 O5 O 0 1 N N N -51.360 -8.972 -7.878 -5.272 0.423 1.628 O6 K67 30 K67 O5 O6 O 0 1 N N N -50.380 -7.572 -9.442 -3.157 0.097 2.919 O5 K67 31 K67 C17 C22 C 0 1 Y N N -52.682 -8.270 -9.917 -3.088 1.391 0.715 C17 K67 32 K67 C18 C23 C 0 1 Y N N -52.701 -7.551 -11.116 -1.764 1.714 0.945 C18 K67 33 K67 C19 C24 C 0 1 Y N N -53.674 -7.906 -12.073 -1.141 2.676 0.174 C19 K67 34 K67 C20 C25 C 0 1 Y N N -54.581 -8.946 -11.800 -1.847 3.318 -0.833 C20 K67 35 K67 C21 C26 C 0 1 Y N N -54.577 -9.613 -10.590 -3.175 2.993 -1.063 C21 K67 36 K67 C22 C27 C 0 1 Y N N -53.631 -9.288 -9.632 -3.793 2.030 -0.289 C22 K67 37 K67 O8 O7 O 0 1 N N N -55.550 -9.317 -12.698 -1.237 4.266 -1.594 O8 K67 38 K67 C25 C28 C 0 1 N N N -55.771 -8.646 -13.986 -2.024 4.886 -2.612 C25 K67 39 K67 C26 C29 C 0 1 N N N -56.816 -9.484 -14.717 -1.173 5.916 -3.357 C26 K67 40 K67 H1 H1 H 0 1 N N N -54.207 -2.323 -13.309 1.291 -0.105 -1.883 H1 K67 41 K67 H2 H2 H 0 1 N N N -56.372 -2.829 -14.437 1.827 2.235 -1.337 H2 K67 42 K67 H3 H3 H 0 1 N N N -60.006 -3.209 -14.933 4.727 2.744 2.034 H3 K67 43 K67 H4 H4 H 0 1 N N N -60.145 -3.613 -13.188 5.807 2.827 0.622 H4 K67 44 K67 H5 H5 H 0 1 N N N -59.130 -5.446 -14.457 5.934 4.909 1.964 H5 K67 45 K67 H6 H6 H 0 1 N N N -57.823 -4.353 -15.024 5.263 5.231 0.347 H6 K67 46 K67 H7 H7 H 0 1 N N N -57.961 -4.757 -13.280 4.182 5.148 1.759 H7 K67 47 K67 H8 H8 H 0 1 N N N -58.488 -0.784 -11.317 5.092 0.914 1.084 H8 K67 48 K67 H9 H9 H 0 1 N N N -56.328 -0.135 -10.264 4.547 -1.423 0.536 H9 K67 49 K67 H10 H10 H 0 1 N N N -52.963 -0.935 -8.981 1.946 -3.835 0.750 H10 K67 50 K67 H11 H11 H 0 1 N N N -56.041 -2.939 -10.125 0.501 -1.634 3.496 H11 K67 51 K67 H12 H12 H 0 1 N N N -56.549 -3.883 -8.684 1.662 -2.618 2.573 H12 K67 52 K67 H13 H13 H 0 1 N N N -56.676 -7.141 -10.500 3.634 -0.825 3.146 H13 K67 53 K67 H14 H14 H 0 1 N N N -56.216 -6.579 -8.857 3.311 0.857 2.661 H14 K67 54 K67 H15 H15 H 0 1 N N N -57.759 -6.030 -9.596 2.472 0.159 4.068 H15 K67 55 K67 H16 H16 H 0 1 N N N -54.656 -5.976 -8.611 -1.605 -1.016 2.576 H16 K67 56 K67 H17 H17 H 0 1 N N N -51.484 -0.893 -8.643 0.605 -4.000 -2.006 H17 K67 57 K67 H18 H18 H 0 1 N N N -49.153 -1.471 -7.916 -1.123 -4.373 -3.683 H18 K67 58 K67 H19 H19 H 0 1 N N N -48.583 -3.677 -7.064 -3.412 -3.551 -3.335 H19 K67 59 K67 H20 H20 H 0 1 N N N -50.132 -5.625 -7.306 -4.010 -2.342 -1.306 H20 K67 60 K67 H21 H21 H 0 1 N N N -53.430 -7.221 -7.875 -4.402 -1.819 0.645 H21 K67 61 K67 H22 H22 H 0 1 N N N -51.997 -6.754 -11.302 -1.215 1.213 1.730 H22 K67 62 K67 H23 H23 H 0 1 N N N -53.723 -7.380 -13.015 -0.107 2.928 0.355 H23 K67 63 K67 H24 H24 H 0 1 N N N -55.307 -10.384 -10.392 -3.727 3.492 -1.846 H24 K67 64 K67 H25 H25 H 0 1 N N N -53.615 -9.801 -8.682 -4.827 1.773 -0.470 H25 K67 65 K67 H26 H26 H 0 1 N N N -54.836 -8.610 -14.564 -2.373 4.128 -3.313 H26 K67 66 K67 H27 H27 H 0 1 N N N -56.143 -7.623 -13.826 -2.881 5.383 -2.157 H27 K67 67 K67 H28 H28 H 0 1 N N N -57.029 -9.032 -15.697 -0.316 5.420 -3.812 H28 K67 68 K67 H29 H29 H 0 1 N N N -56.433 -10.505 -14.859 -1.773 6.389 -4.134 H29 K67 69 K67 H30 H30 H 0 1 N N N -57.740 -9.519 -14.121 -0.824 6.674 -2.656 H30 K67 70 # 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 K67 C26 C25 SING N N 1 K67 C24 C23 SING N N 2 K67 C23 O7 SING N N 3 K67 C25 O8 SING N N 4 K67 O7 C12 SING N N 5 K67 C11 C12 DOUB Y N 6 K67 C11 C10 SING Y N 7 K67 C12 C13 SING Y N 8 K67 C10 C9 DOUB Y N 9 K67 O8 C20 SING N N 10 K67 C19 C20 DOUB Y N 11 K67 C19 C18 SING Y N 12 K67 C20 C21 SING Y N 13 K67 C13 C14 DOUB Y N 14 K67 C9 C14 SING Y N 15 K67 C9 S1 SING N N 16 K67 O2 S1 DOUB N N 17 K67 O3 C16 DOUB N N 18 K67 C18 C17 DOUB Y N 19 K67 S1 O1 DOUB N N 20 K67 S1 N1 SING N N 21 K67 C21 C22 DOUB Y N 22 K67 C16 C41 SING N N 23 K67 C16 C2 SING N N 24 K67 C17 C22 SING Y N 25 K67 C17 S2 SING N N 26 K67 C2 C3 SING N N 27 K67 O5 S2 DOUB N N 28 K67 N1 C8 SING N N 29 K67 C3 C8 DOUB Y N 30 K67 C3 C4 SING Y N 31 K67 C8 C7 SING Y N 32 K67 S2 N2 SING N N 33 K67 S2 O6 DOUB N N 34 K67 C4 C5 DOUB Y N 35 K67 C7 C37 DOUB Y N 36 K67 C7 C6 SING Y N 37 K67 C37 C38 SING Y N 38 K67 C5 C6 SING Y N 39 K67 C5 N2 SING N N 40 K67 C6 C40 DOUB Y N 41 K67 C38 C39 DOUB Y N 42 K67 C40 C39 SING Y N 43 K67 C10 H1 SING N N 44 K67 C11 H2 SING N N 45 K67 C23 H3 SING N N 46 K67 C23 H4 SING N N 47 K67 C24 H5 SING N N 48 K67 C24 H6 SING N N 49 K67 C24 H7 SING N N 50 K67 C13 H8 SING N N 51 K67 C14 H9 SING N N 52 K67 N1 H10 SING N N 53 K67 C2 H11 SING N N 54 K67 C2 H12 SING N N 55 K67 C41 H13 SING N N 56 K67 C41 H14 SING N N 57 K67 C41 H15 SING N N 58 K67 C4 H16 SING N N 59 K67 C37 H17 SING N N 60 K67 C38 H18 SING N N 61 K67 C39 H19 SING N N 62 K67 C40 H20 SING N N 63 K67 N2 H21 SING N N 64 K67 C18 H22 SING N N 65 K67 C19 H23 SING N N 66 K67 C21 H24 SING N N 67 K67 C22 H25 SING N N 68 K67 C25 H26 SING N N 69 K67 C25 H27 SING N N 70 K67 C26 H28 SING N N 71 K67 C26 H29 SING N N 72 K67 C26 H30 SING N N 73 # 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 K67 SMILES ACDLabs 12.01 "O=S(=O)(Nc2c1ccccc1c(cc2CC(C)=O)NS(=O)(=O)c3ccc(cc3)OCC)c4ccc(cc4)OCC" K67 InChI InChI 1.03 "InChI=1S/C29H30N2O7S2/c1-4-37-22-10-14-24(15-11-22)39(33,34)30-28-19-21(18-20(3)32)29(27-9-7-6-8-26(27)28)31-40(35,36)25-16-12-23(13-17-25)38-5-2/h6-17,19,30-31H,4-5,18H2,1-3H3" K67 InChIKey InChI 1.03 VUIVGOOWLHGDPZ-UHFFFAOYSA-N K67 SMILES_CANONICAL CACTVS 3.385 "CCOc1ccc(cc1)[S](=O)(=O)Nc2cc(CC(C)=O)c(N[S](=O)(=O)c3ccc(OCC)cc3)c4ccccc24" K67 SMILES CACTVS 3.385 "CCOc1ccc(cc1)[S](=O)(=O)Nc2cc(CC(C)=O)c(N[S](=O)(=O)c3ccc(OCC)cc3)c4ccccc24" K67 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCOc1ccc(cc1)S(=O)(=O)Nc2cc(c(c3c2cccc3)NS(=O)(=O)c4ccc(cc4)OCC)CC(=O)C" K67 SMILES "OpenEye OEToolkits" 1.9.2 "CCOc1ccc(cc1)S(=O)(=O)Nc2cc(c(c3c2cccc3)NS(=O)(=O)c4ccc(cc4)OCC)CC(=O)C" # 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 K67 "SYSTEMATIC NAME" ACDLabs 12.01 "N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide)" K67 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxidanylidenepropyl)naphthalen-1-yl]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 K67 "Create component" 2015-06-04 RCSB K67 "Initial release" 2016-05-25 RCSB #