data_68T # _chem_comp.id 68T _chem_comp.name "5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-[(3-methoxyphenyl)sulfonyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 N O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-18 _chem_comp.pdbx_modified_date 2016-07-01 _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 487.545 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 68T _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 5I3P _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 68T C1 C1 C 0 1 Y N N 18.107 60.262 10.619 2.030 -2.339 0.479 C1 68T 1 68T C2 C2 C 0 1 Y N N 17.982 60.419 11.993 0.924 -3.124 0.755 C2 68T 2 68T C3 C3 C 0 1 Y N N 17.922 61.685 12.550 -0.337 -2.719 0.351 C3 68T 3 68T O1 O1 O 0 1 N N N 17.741 61.931 13.886 -1.418 -3.493 0.624 O1 68T 4 68T O2 O2 O 0 1 N N N 18.674 67.184 12.255 -4.097 -0.549 -2.561 O2 68T 5 68T O3 O3 O 0 1 N N N 20.396 63.475 16.908 -5.212 3.593 1.823 O3 68T 6 68T C11 C4 C 0 1 Y N N 19.288 65.560 17.140 -5.933 1.326 1.829 C11 68T 7 68T C12 C5 C 0 1 Y N N 18.765 66.718 16.573 -5.925 0.072 1.250 C12 68T 8 68T C13 C6 C 0 1 Y N N 18.893 66.964 15.208 -5.182 -0.158 0.106 C13 68T 9 68T C14 C7 C 0 1 Y N N 18.152 62.645 10.363 0.614 -0.714 -0.621 C14 68T 10 68T C15 C8 C 0 1 Y N N 18.186 61.383 9.774 1.878 -1.126 -0.213 C15 68T 11 68T C16 C9 C 0 1 Y N N 18.295 61.296 8.305 3.059 -0.289 -0.507 C16 68T 12 68T C17 C10 C 0 1 Y N N 17.823 62.181 7.364 3.370 0.225 -1.728 C17 68T 13 68T C18 C11 C 0 1 Y N N 18.119 61.806 6.052 4.521 0.975 -1.759 C18 68T 14 68T C19 C12 C 0 1 Y N N 18.801 60.633 5.972 5.163 1.082 -0.562 C19 68T 15 68T C20 C13 C 0 1 N N N 19.200 59.881 4.837 6.377 1.808 -0.339 C20 68T 16 68T C21 C14 C 0 1 N N N 19.568 59.129 3.989 7.373 2.403 -0.157 C21 68T 17 68T C22 C15 C 0 1 N N N 20.002 58.130 3.012 8.621 3.149 0.072 C22 68T 18 68T O5 O4 O 0 1 N N N 17.173 64.795 12.764 -2.810 -1.770 -0.526 O5 68T 19 68T C6 C16 C 0 1 N N N 18.113 64.225 12.215 -1.841 -1.077 -0.771 C6 68T 20 68T N N1 N 0 1 N N N 19.334 64.848 12.030 -1.994 0.085 -1.435 N 68T 21 68T S S1 S 0 1 N N N 19.707 66.290 12.681 -3.502 0.570 -1.918 S 68T 22 68T O4 O5 O 0 1 N N N 21.076 66.578 12.372 -3.335 1.831 -2.552 O4 68T 23 68T C7 C17 C 0 1 Y N N 19.572 66.045 14.420 -4.447 0.867 -0.461 C7 68T 24 68T C9 C18 C 0 1 Y N N 19.953 64.645 16.332 -5.201 2.357 1.259 C9 68T 25 68T C10 C19 C 0 1 N N N 21.097 62.529 16.091 -6.001 3.760 3.003 C10 68T 26 68T C8 C20 C 0 1 Y N N 20.112 64.895 14.978 -4.452 2.122 0.115 C8 68T 27 68T C5 C21 C 0 1 Y N N 18.027 62.816 11.741 -0.499 -1.508 -0.341 C5 68T 28 68T C4 C22 C 0 1 N N N 17.777 60.824 14.786 -1.180 -4.712 1.331 C4 68T 29 68T O O6 O 0 1 N N N 18.145 59.038 10.003 3.262 -2.738 0.881 O 68T 30 68T C C23 C 0 1 N N N 18.089 57.871 10.823 3.344 -3.979 1.585 C 68T 31 68T S1 S2 S 0 1 Y N N 19.119 59.984 7.538 4.270 0.200 0.670 S1 68T 32 68T O6 O7 O 0 1 N N N 21.390 57.901 3.085 8.997 3.039 1.446 O6 68T 33 68T H1 H1 H 0 1 N N N 17.931 59.549 12.631 1.046 -4.056 1.287 H1 68T 34 68T H2 H2 H 0 1 N N N 19.178 65.374 18.198 -6.513 1.505 2.722 H2 68T 35 68T H3 H3 H 0 1 N N N 18.254 67.435 17.199 -6.498 -0.730 1.691 H3 68T 36 68T H4 H4 H 0 1 N N N 18.470 67.856 14.770 -5.177 -1.139 -0.345 H4 68T 37 68T H5 H5 H 0 1 N N N 18.225 63.519 9.732 0.494 0.219 -1.153 H5 68T 38 68T H6 H6 H 0 1 N N N 17.277 63.078 7.615 2.761 0.057 -2.603 H6 68T 39 68T H7 H7 H 0 1 N N N 17.835 62.389 5.188 4.888 1.443 -2.661 H7 68T 40 68T H8 H8 H 0 1 N N N 19.752 58.487 2.002 9.411 2.736 -0.555 H8 68T 41 68T H9 H9 H 0 1 N N N 19.474 57.185 3.209 8.468 4.198 -0.180 H9 68T 42 68T H10 H10 H 0 1 N N N 20.022 64.388 11.468 -1.221 0.638 -1.630 H10 68T 43 68T H11 H11 H 0 1 N N N 21.379 61.657 16.699 -5.922 4.791 3.350 H11 68T 44 68T H12 H12 H 0 1 N N N 20.447 62.205 15.265 -7.043 3.531 2.779 H12 68T 45 68T H13 H13 H 0 1 N N N 22.003 62.999 15.681 -5.639 3.087 3.780 H13 68T 46 68T H14 H14 H 0 1 N N N 20.655 64.196 14.359 -3.877 2.922 -0.329 H14 68T 47 68T H15 H15 H 0 1 N N N 17.617 61.181 15.814 -0.507 -5.343 0.751 H15 68T 48 68T H16 H16 H 0 1 N N N 16.985 60.109 14.519 -0.728 -4.489 2.297 H16 68T 49 68T H17 H17 H 0 1 N N N 18.757 60.328 14.719 -2.125 -5.233 1.484 H17 68T 50 68T H18 H18 H 0 1 N N N 18.129 56.974 10.188 2.968 -4.782 0.951 H18 68T 51 68T H19 H19 H 0 1 N N N 18.944 57.868 11.515 4.383 -4.180 1.849 H19 68T 52 68T H20 H20 H 0 1 N N N 17.151 57.872 11.398 2.743 -3.922 2.493 H20 68T 53 68T H21 H21 H 0 1 N N N 21.638 57.249 2.440 9.812 3.507 1.670 H21 68T 54 # 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 68T C22 O6 SING N N 1 68T C22 C21 SING N N 2 68T C21 C20 TRIP N N 3 68T C20 C19 SING N N 4 68T C19 C18 DOUB Y N 5 68T C19 S1 SING Y N 6 68T C18 C17 SING Y N 7 68T C17 C16 DOUB Y N 8 68T S1 C16 SING Y N 9 68T C16 C15 SING N N 10 68T C15 C14 DOUB Y N 11 68T C15 C1 SING Y N 12 68T O C1 SING N N 13 68T O C SING N N 14 68T C14 C5 SING Y N 15 68T C1 C2 DOUB Y N 16 68T C5 C6 SING N N 17 68T C5 C3 DOUB Y N 18 68T C2 C3 SING Y N 19 68T N C6 SING N N 20 68T N S SING N N 21 68T C6 O5 DOUB N N 22 68T O2 S DOUB N N 23 68T O4 S DOUB N N 24 68T C3 O1 SING N N 25 68T S C7 SING N N 26 68T O1 C4 SING N N 27 68T C7 C8 DOUB Y N 28 68T C7 C13 SING Y N 29 68T C8 C9 SING Y N 30 68T C13 C12 DOUB Y N 31 68T C10 O3 SING N N 32 68T C9 O3 SING N N 33 68T C9 C11 DOUB Y N 34 68T C12 C11 SING Y N 35 68T C2 H1 SING N N 36 68T C11 H2 SING N N 37 68T C12 H3 SING N N 38 68T C13 H4 SING N N 39 68T C14 H5 SING N N 40 68T C17 H6 SING N N 41 68T C18 H7 SING N N 42 68T C22 H8 SING N N 43 68T C22 H9 SING N N 44 68T N H10 SING N N 45 68T C10 H11 SING N N 46 68T C10 H12 SING N N 47 68T C10 H13 SING N N 48 68T C8 H14 SING N N 49 68T C4 H15 SING N N 50 68T C4 H16 SING N N 51 68T C4 H17 SING N N 52 68T C H18 SING N N 53 68T C H19 SING N N 54 68T C H20 SING N N 55 68T O6 H21 SING N N 56 # 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 68T SMILES ACDLabs 12.01 "c1(cc(OC)c(cc1c2ccc(s2)C#CCO)C(=O)NS(=O)(c3cccc(OC)c3)=O)OC" 68T InChI InChI 1.03 "InChI=1S/C23H21NO7S2/c1-29-15-6-4-8-17(12-15)33(27,28)24-23(26)19-13-18(20(30-2)14-21(19)31-3)22-10-9-16(32-22)7-5-11-25/h4,6,8-10,12-14,25H,11H2,1-3H3,(H,24,26)" 68T InChIKey InChI 1.03 GFHHFWCGCHIDBF-UHFFFAOYSA-N 68T SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)[S](=O)(=O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#CCO" 68T SMILES CACTVS 3.385 "COc1cccc(c1)[S](=O)(=O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#CCO" 68T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COc1cccc(c1)S(=O)(=O)NC(=O)c2cc(c(cc2OC)OC)c3ccc(s3)C#CCO" 68T SMILES "OpenEye OEToolkits" 2.0.4 "COc1cccc(c1)S(=O)(=O)NC(=O)c2cc(c(cc2OC)OC)c3ccc(s3)C#CCO" # 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 68T "SYSTEMATIC NAME" ACDLabs 12.01 "5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-[(3-methoxyphenyl)sulfonyl]benzamide" 68T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2,4-dimethoxy-~{N}-(3-methoxyphenyl)sulfonyl-5-[5-(3-oxidanylprop-1-ynyl)thiophen-2-yl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 68T "Create component" 2016-02-18 RCSB 68T "Initial release" 2016-07-06 RCSB #