data_IQK # _chem_comp.id IQK _chem_comp.name "N,N'-naphthalene-1,4-diylbis(4-methoxybenzenesulfonamide)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H22 N2 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-15 _chem_comp.pdbx_modified_date 2013-05-10 _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 498.571 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IQK _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 4IQK _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 IQK C1 C1 C 0 1 N N N -52.887 2.211 -10.086 -6.036 3.444 1.067 C1 IQK 1 IQK N1 N1 N 0 1 N N N -46.731 0.987 -14.158 -1.696 -2.235 -0.488 N1 IQK 2 IQK O1 O1 O 0 1 N N N -51.540 2.459 -9.676 -6.400 2.282 0.318 O1 IQK 3 IQK S1 S1 S 0 1 N N N -46.880 0.640 -12.579 -2.828 -2.381 0.713 S1 IQK 4 IQK C2 C2 C 0 1 Y N N -50.443 2.012 -10.377 -5.575 1.206 0.409 C2 IQK 5 IQK N2 N2 N 0 1 N N N -45.176 6.136 -15.434 1.684 2.229 -0.554 N2 IQK 6 IQK O2 O2 O 0 1 N N N -49.355 8.683 -10.825 6.381 -2.259 0.429 O2 IQK 7 IQK S2 S2 S 0 1 N N N -45.209 7.551 -14.668 2.809 2.415 0.647 S2 IQK 8 IQK C3 C3 C 0 1 Y N N -49.216 2.634 -10.172 -5.868 0.045 -0.292 C3 IQK 9 IQK O3 O3 O 0 1 N N N -45.174 8.562 -15.696 3.598 3.541 0.286 O3 IQK 10 IQK C4 C4 C 0 1 Y N N -48.094 2.204 -10.870 -5.028 -1.048 -0.197 C4 IQK 11 IQK O4 O4 O 0 1 N N N -43.966 7.578 -13.966 2.102 2.324 1.877 O4 IQK 12 IQK C5 C5 C 0 1 Y N N -48.187 1.155 -11.790 -3.897 -0.985 0.595 C5 IQK 13 IQK O5 O5 O 0 1 N N N -46.814 -0.789 -12.543 -3.615 -3.518 0.386 O5 IQK 14 IQK C6 C6 C 0 1 Y N N -46.558 2.271 -14.564 -0.852 -1.121 -0.521 C6 IQK 15 IQK O6 O6 O 0 1 N N N -45.716 1.182 -11.948 -2.128 -2.247 1.942 O6 IQK 16 IQK C7 C7 C 0 1 Y N N -45.301 2.548 -15.112 -0.400 -0.612 -1.756 C7 IQK 17 IQK C8 C8 C 0 1 Y N N -44.423 1.504 -15.397 -0.783 -1.204 -2.971 C8 IQK 18 IQK C9 C9 C 0 1 Y N N -43.186 1.732 -15.975 -0.329 -0.686 -4.145 C9 IQK 19 IQK C10 C10 C 0 1 Y N N -42.798 3.015 -16.266 0.513 0.424 -4.161 C10 IQK 20 IQK C11 C11 C 0 1 Y N N -43.648 4.073 -16.001 0.905 1.023 -3.003 C11 IQK 21 IQK C12 C12 C 0 1 Y N N -44.912 3.855 -15.421 0.455 0.518 -1.773 C12 IQK 22 IQK C13 C13 C 0 1 Y N N -45.767 4.932 -15.173 0.840 1.114 -0.554 C13 IQK 23 IQK C14 C14 C 0 1 Y N N -46.382 7.857 -13.605 3.878 1.016 0.582 C14 IQK 24 IQK C15 C15 C 0 1 Y N N -46.413 7.133 -12.414 5.014 1.052 -0.206 C15 IQK 25 IQK C16 C16 C 0 1 Y N N -47.398 7.395 -11.477 5.853 -0.044 -0.259 C16 IQK 26 IQK C17 C17 C 0 1 Y N N -48.355 8.387 -11.723 5.557 -1.180 0.479 C17 IQK 27 IQK C18 C18 C 0 1 N N N -49.715 7.871 -9.701 6.013 -3.395 1.215 C18 IQK 28 IQK C19 C19 C 0 1 Y N N -48.310 9.125 -12.908 4.417 -1.213 1.270 C19 IQK 29 IQK C20 C20 C 0 1 Y N N -47.324 8.863 -13.840 3.583 -0.113 1.323 C20 IQK 30 IQK C21 C21 C 0 1 Y N N -47.013 4.681 -14.570 0.382 0.593 0.636 C21 IQK 31 IQK C22 C22 C 0 1 Y N N -47.401 3.355 -14.257 -0.463 -0.513 0.652 C22 IQK 32 IQK C23 C23 C 0 1 Y N N -49.411 0.533 -11.991 -3.603 0.170 1.294 C23 IQK 33 IQK C24 C24 C 0 1 Y N N -50.539 0.964 -11.292 -4.436 1.268 1.199 C24 IQK 34 IQK H1 H1 H 0 1 N N N -53.580 2.668 -9.365 -5.058 3.795 0.739 H1 IQK 35 IQK H1A H1A H 0 1 N N N -53.053 2.648 -11.082 -6.777 4.227 0.905 H1A IQK 36 IQK H1B H1B H 0 1 N N N -53.064 1.126 -10.127 -5.996 3.194 2.127 H1B IQK 37 IQK HN1 HN1 H 0 1 N N N -45.942 0.471 -14.492 -1.619 -2.922 -1.168 HN1 IQK 38 IQK HN2 HN2 H 0 1 N N N -45.502 6.361 -16.352 1.610 2.893 -1.257 HN2 IQK 39 IQK H3 H3 H 0 1 N N N -49.135 3.451 -9.470 -6.752 -0.005 -0.910 H3 IQK 40 IQK H4 H4 H 0 1 N N N -47.142 2.684 -10.700 -5.256 -1.952 -0.743 H4 IQK 41 IQK H8 H8 H 0 1 N N N -44.715 0.491 -15.161 -1.434 -2.065 -2.973 H8 IQK 42 IQK H9 H9 H 0 1 N N N -42.529 0.903 -16.196 -0.625 -1.143 -5.078 H9 IQK 43 IQK H10 H10 H 0 1 N N N -41.827 3.199 -16.703 0.860 0.815 -5.107 H10 IQK 44 IQK H11 H11 H 0 1 N N N -43.338 5.079 -16.242 1.558 1.883 -3.031 H11 IQK 45 IQK H15 H15 H 0 1 N N N -45.672 6.371 -12.223 5.245 1.937 -0.780 H15 IQK 46 IQK H16 H16 H 0 1 N N N -47.428 6.833 -10.555 6.740 -0.016 -0.875 H16 IQK 47 IQK H18 H18 H 0 1 N N N -50.544 8.345 -9.156 6.753 -4.183 1.084 H18 IQK 48 IQK H18A H18A H 0 0 N N N -50.029 6.877 -10.052 5.968 -3.109 2.266 H18A IQK 49 IQK H18B H18B H 0 0 N N N -48.848 7.767 -9.032 5.036 -3.757 0.895 H18B IQK 50 IQK H19 H19 H 0 1 N N N -49.042 9.897 -13.095 4.183 -2.096 1.845 H19 IQK 51 IQK H20 H20 H 0 1 N N N -47.281 9.438 -14.753 2.698 -0.136 1.942 H20 IQK 52 IQK H21 H21 H 0 1 N N N -47.677 5.503 -14.345 0.678 1.051 1.568 H21 IQK 53 IQK H22 H22 H 0 1 N N N -48.352 3.174 -13.779 -0.814 -0.902 1.597 H22 IQK 54 IQK H23 H23 H 0 1 N N N -49.491 -0.286 -12.690 -2.719 0.217 1.913 H23 IQK 55 IQK H24 H24 H 0 1 N N N -51.491 0.483 -11.460 -4.204 2.172 1.742 H24 IQK 56 # 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 IQK C1 O1 SING N N 1 IQK N1 S1 SING N N 2 IQK N1 C6 SING N N 3 IQK O1 C2 SING N N 4 IQK S1 C5 SING N N 5 IQK S1 O5 DOUB N N 6 IQK S1 O6 DOUB N N 7 IQK C2 C3 DOUB Y N 8 IQK C2 C24 SING Y N 9 IQK N2 S2 SING N N 10 IQK N2 C13 SING N N 11 IQK O2 C17 SING N N 12 IQK O2 C18 SING N N 13 IQK S2 O3 DOUB N N 14 IQK S2 O4 DOUB N N 15 IQK S2 C14 SING N N 16 IQK C3 C4 SING Y N 17 IQK C4 C5 DOUB Y N 18 IQK C5 C23 SING Y N 19 IQK C6 C7 DOUB Y N 20 IQK C6 C22 SING Y N 21 IQK C7 C8 SING Y N 22 IQK C7 C12 SING Y N 23 IQK C8 C9 DOUB Y N 24 IQK C9 C10 SING Y N 25 IQK C10 C11 DOUB Y N 26 IQK C11 C12 SING Y N 27 IQK C12 C13 DOUB Y N 28 IQK C13 C21 SING Y N 29 IQK C14 C15 DOUB Y N 30 IQK C14 C20 SING Y N 31 IQK C15 C16 SING Y N 32 IQK C16 C17 DOUB Y N 33 IQK C17 C19 SING Y N 34 IQK C19 C20 DOUB Y N 35 IQK C21 C22 DOUB Y N 36 IQK C23 C24 DOUB Y N 37 IQK C1 H1 SING N N 38 IQK C1 H1A SING N N 39 IQK C1 H1B SING N N 40 IQK N1 HN1 SING N N 41 IQK N2 HN2 SING N N 42 IQK C3 H3 SING N N 43 IQK C4 H4 SING N N 44 IQK C8 H8 SING N N 45 IQK C9 H9 SING N N 46 IQK C10 H10 SING N N 47 IQK C11 H11 SING N N 48 IQK C15 H15 SING N N 49 IQK C16 H16 SING N N 50 IQK C18 H18 SING N N 51 IQK C18 H18A SING N N 52 IQK C18 H18B SING N N 53 IQK C19 H19 SING N N 54 IQK C20 H20 SING N N 55 IQK C21 H21 SING N N 56 IQK C22 H22 SING N N 57 IQK C23 H23 SING N N 58 IQK C24 H24 SING N N 59 # 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 IQK SMILES ACDLabs 12.01 "O=S(=O)(Nc3c1ccccc1c(NS(=O)(=O)c2ccc(OC)cc2)cc3)c4ccc(OC)cc4" IQK InChI InChI 1.03 "InChI=1S/C24H22N2O6S2/c1-31-17-7-11-19(12-8-17)33(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-34(29,30)20-13-9-18(32-2)10-14-20/h3-16,25-26H,1-2H3" IQK InChIKey InChI 1.03 XLLVCULLOGKYOO-UHFFFAOYSA-N IQK SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1)[S](=O)(=O)Nc2ccc(N[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24" IQK SMILES CACTVS 3.370 "COc1ccc(cc1)[S](=O)(=O)Nc2ccc(N[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24" IQK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1)S(=O)(=O)Nc2ccc(c3c2cccc3)NS(=O)(=O)c4ccc(cc4)OC" IQK SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1)S(=O)(=O)Nc2ccc(c3c2cccc3)NS(=O)(=O)c4ccc(cc4)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 IQK "SYSTEMATIC NAME" ACDLabs 12.01 "N,N'-naphthalene-1,4-diylbis(4-methoxybenzenesulfonamide)" IQK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-methoxy-N-[4-[(4-methoxyphenyl)sulfonylamino]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 IQK "Create component" 2013-01-15 RCSB IQK "Initial release" 2013-05-15 RCSB #