data_71T # _chem_comp.id 71T _chem_comp.name "2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5lambda~6~-thieno[3,2-c][1]benzothiopyran-5,5(4H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H22 N2 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-12 _chem_comp.pdbx_modified_date 2016-10-21 _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 454.562 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 71T _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 5SYN _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 71T C21 C1 C 0 1 Y N N 25.296 -5.178 39.048 6.200 -0.431 0.441 C21 71T 1 71T C8 C2 C 0 1 Y N N 29.046 -6.309 44.962 -0.986 -1.535 0.205 C8 71T 2 71T C6 C3 C 0 1 N N N 28.274 -6.041 42.040 1.404 -0.392 1.218 C6 71T 3 71T C5 C4 C 0 1 N N N 26.939 -5.575 41.535 2.591 0.251 0.493 C5 71T 4 71T C2 C5 C 0 1 Y N N 22.910 -6.570 39.210 5.924 1.978 -0.904 C2 71T 5 71T C10 C6 C 0 1 Y N N 29.393 -4.240 45.997 -2.882 -0.725 -0.847 C10 71T 6 71T C11 C7 C 0 1 Y N N 30.434 -4.976 46.545 -2.916 0.076 0.271 C11 71T 7 71T C12 C8 C 0 1 Y N N 31.402 -4.408 47.459 -3.947 1.102 0.559 C12 71T 8 71T C13 C9 C 0 1 Y N N 32.665 -4.988 47.614 -3.701 2.091 1.510 C13 71T 9 71T C18 C10 C 0 1 N N N 29.173 -2.816 46.402 -3.912 -0.632 -1.966 C18 71T 10 71T C19 C11 C 0 1 N N N 27.520 -8.330 42.084 2.572 -2.618 0.983 C19 71T 11 71T C17 C12 C 0 1 Y N N 31.112 -3.247 48.190 -5.177 1.063 -0.097 C17 71T 12 71T C15 C13 C 0 1 Y N N 33.297 -3.278 49.180 -5.866 3.026 1.087 C15 71T 13 71T N N1 N 0 1 N N N 26.302 -6.634 40.746 3.811 -0.515 0.782 N 71T 14 71T C C14 C 0 1 N N N 20.764 -5.683 37.556 9.541 1.407 -1.019 C 71T 15 71T O O1 O 0 1 N N N 22.015 -4.987 37.571 8.280 2.044 -1.229 O 71T 16 71T C1 C15 C 0 1 Y N N 23.019 -5.480 38.364 7.180 1.414 -0.735 C1 71T 17 71T N1 N2 N 0 1 N N N 28.101 -7.237 42.870 1.347 -1.815 0.850 N1 71T 18 71T O1 O2 O 0 1 N N N 29.649 -1.130 48.352 -6.380 0.359 -2.200 O1 71T 19 71T S1 S1 S 0 1 Y N N 30.432 -6.620 45.948 -1.554 -0.302 1.319 S1 71T 20 71T O2 O3 O 0 1 N N N 28.610 -3.310 48.845 -5.977 -1.308 -0.416 O2 71T 21 71T C3 C16 C 0 1 Y N N 23.992 -6.950 39.984 4.807 1.339 -0.402 C3 71T 22 71T O3 O4 O 0 1 N N N 28.383 -8.504 44.705 0.155 -3.561 0.164 O3 71T 23 71T C4 C17 C 0 1 Y N N 25.199 -6.259 39.921 4.942 0.132 0.272 C4 71T 24 71T C7 C18 C 0 1 N N N 28.466 -7.412 44.158 0.202 -2.369 0.403 C7 71T 25 71T C9 C19 C 0 1 Y N N 28.609 -5.009 45.091 -1.821 -1.602 -0.868 C9 71T 26 71T C14 C20 C 0 1 Y N N 33.602 -4.423 48.467 -4.660 3.051 1.765 C14 71T 27 71T C16 C21 C 0 1 Y N N 32.052 -2.679 49.043 -6.124 2.032 0.158 C16 71T 28 71T C20 C22 C 0 1 N N N 26.191 -7.899 41.483 3.713 -1.887 0.266 C20 71T 29 71T C22 C23 C 0 1 Y N N 24.214 -4.790 38.275 7.316 0.209 -0.062 C22 71T 30 71T S S2 S 0 1 N N N 29.561 -2.541 48.091 -5.526 -0.238 -1.234 S 71T 31 71T H20 H1 H 0 1 N N N 26.227 -4.635 38.973 6.306 -1.367 0.968 H20 71T 32 71T H7 H2 H 0 1 N N N 28.924 -6.280 41.186 1.539 -0.298 2.296 H7 71T 33 71T H8 H3 H 0 1 N N N 28.736 -5.243 42.640 0.480 0.101 0.917 H8 71T 34 71T H6 H4 H 0 1 N N N 26.295 -5.321 42.390 2.406 0.248 -0.581 H6 71T 35 71T H5 H5 H 0 1 N N N 27.079 -4.685 40.904 2.716 1.277 0.838 H5 71T 36 71T H3 H6 H 0 1 N N N 21.983 -7.122 39.266 5.819 2.916 -1.428 H3 71T 37 71T H10 H7 H 0 1 N N N 32.913 -5.884 47.065 -2.764 2.107 2.046 H10 71T 38 71T H15 H8 H 0 1 N N N 29.811 -2.169 45.782 -3.625 0.155 -2.664 H15 71T 39 71T H16 H10 H 0 1 N N N 28.213 -8.603 41.274 2.819 -2.738 2.037 H16 71T 40 71T H17 H11 H 0 1 N N N 27.358 -9.200 42.737 2.420 -3.596 0.526 H17 71T 41 71T H12 H12 H 0 1 N N N 34.030 -2.848 49.846 -6.608 3.785 1.282 H12 71T 42 71T H H13 H 0 1 N N N 20.066 -5.170 36.878 9.533 0.422 -1.485 H 71T 43 71T H1 H14 H 0 1 N N N 20.922 -6.714 37.207 10.332 2.012 -1.462 H1 71T 44 71T H2 H15 H 0 1 N N N 20.342 -5.700 38.572 9.721 1.301 0.051 H2 71T 45 71T H4 H18 H 0 1 N N N 23.899 -7.797 40.648 3.829 1.778 -0.533 H4 71T 46 71T H9 H19 H 0 1 N N N 27.757 -4.613 44.558 -1.662 -2.295 -1.680 H9 71T 47 71T H11 H20 H 0 1 N N N 34.575 -4.880 48.575 -4.469 3.822 2.496 H11 71T 48 71T H13 H21 H 0 1 N N N 31.816 -1.780 49.594 -7.068 2.015 -0.366 H13 71T 49 71T H18 H22 H 0 1 N N N 25.843 -8.682 40.793 4.651 -2.412 0.448 H18 71T 50 71T H19 H23 H 0 1 N N N 25.459 -7.774 42.294 3.512 -1.860 -0.804 H19 71T 51 71T H21 H24 H 0 1 N N N 24.304 -3.949 37.603 8.294 -0.229 0.069 H21 71T 52 71T H14 H25 H 0 1 N N N 28.117 -2.559 46.235 -3.971 -1.586 -2.490 H14 71T 53 # 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 71T C21 C4 DOUB Y N 1 71T C21 C22 SING Y N 2 71T C8 S1 SING Y N 3 71T C8 C7 SING N N 4 71T C8 C9 DOUB Y N 5 71T C6 C5 SING N N 6 71T C6 N1 SING N N 7 71T C5 N SING N N 8 71T C2 C1 SING Y N 9 71T C2 C3 DOUB Y N 10 71T C10 C11 DOUB Y N 11 71T C10 C18 SING N N 12 71T C10 C9 SING Y N 13 71T C11 C12 SING N N 14 71T C11 S1 SING Y N 15 71T C12 C13 DOUB Y N 16 71T C12 C17 SING Y N 17 71T C13 C14 SING Y N 18 71T C18 S SING N N 19 71T C19 N1 SING N N 20 71T C19 C20 SING N N 21 71T C17 C16 DOUB Y N 22 71T C17 S SING N N 23 71T C15 C14 DOUB Y N 24 71T C15 C16 SING Y N 25 71T N C4 SING N N 26 71T N C20 SING N N 27 71T C O SING N N 28 71T O C1 SING N N 29 71T C1 C22 DOUB Y N 30 71T N1 C7 SING N N 31 71T O1 S DOUB N N 32 71T O2 S DOUB N N 33 71T C3 C4 SING Y N 34 71T O3 C7 DOUB N N 35 71T C21 H20 SING N N 36 71T C6 H7 SING N N 37 71T C6 H8 SING N N 38 71T C5 H6 SING N N 39 71T C5 H5 SING N N 40 71T C2 H3 SING N N 41 71T C13 H10 SING N N 42 71T C18 H15 SING N N 43 71T C18 H14 SING N N 44 71T C19 H16 SING N N 45 71T C19 H17 SING N N 46 71T C15 H12 SING N N 47 71T C H SING N N 48 71T C H1 SING N N 49 71T C H2 SING N N 50 71T C3 H4 SING N N 51 71T C9 H9 SING N N 52 71T C14 H11 SING N N 53 71T C16 H13 SING N N 54 71T C20 H18 SING N N 55 71T C20 H19 SING N N 56 71T C22 H21 SING N N 57 # 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 71T SMILES ACDLabs 12.01 "c5c(N1CCN(CC1)C(c4sc2c(CS(c3c2cccc3)(=O)=O)c4)=O)ccc(OC)c5" 71T InChI InChI 1.03 "InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3" 71T InChIKey InChI 1.03 YVIJPELUPZUEJX-UHFFFAOYSA-N 71T SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)N2CCN(CC2)C(=O)c3sc4c(C[S](=O)(=O)c5ccccc45)c3" 71T SMILES CACTVS 3.385 "COc1ccc(cc1)N2CCN(CC2)C(=O)c3sc4c(C[S](=O)(=O)c5ccccc45)c3" 71T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "COc1ccc(cc1)N2CCN(CC2)C(=O)c3cc4c(s3)-c5ccccc5S(=O)(=O)C4" 71T SMILES "OpenEye OEToolkits" 2.0.5 "COc1ccc(cc1)N2CCN(CC2)C(=O)c3cc4c(s3)-c5ccccc5S(=O)(=O)C4" # 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 71T "SYSTEMATIC NAME" ACDLabs 12.01 "2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5lambda~6~-thieno[3,2-c][1]benzothiopyran-5,5(4H)-dione" 71T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[5,5-bis(oxidanylidene)-4~{H}-thieno[3,2-c]thiochromen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 71T "Create component" 2016-08-12 RCSB 71T "Initial release" 2016-10-26 RCSB #