data_Y52 # _chem_comp.id Y52 _chem_comp.name "methyl (2E)-3-methoxy-2-(2-{[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}phenyl)prop-2-enoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-21 _chem_comp.pdbx_modified_date 2015-07-24 _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 401.499 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Y52 _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 4U3F _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 Y52 C1 C1 C 0 1 N N N 12.232 132.835 77.403 4.603 3.721 0.839 C1 Y52 1 Y52 O2 O1 O 0 1 N N N 11.781 133.519 78.560 4.274 2.330 0.583 O2 Y52 2 Y52 C3 C2 C 0 1 N N N 10.380 133.794 78.581 3.504 2.071 -0.494 C3 Y52 3 Y52 O4 O2 O 0 1 N N N 9.616 133.386 77.720 3.118 2.983 -1.199 O4 Y52 4 Y52 C5 C3 C 0 1 N N N 9.755 134.617 79.731 3.132 0.689 -0.813 C5 Y52 5 Y52 C6 C4 C 0 1 N N N 10.573 135.082 80.709 2.358 0.428 -1.896 C6 Y52 6 Y52 O7 O3 O 0 1 N N N 10.031 135.834 81.747 2.016 -0.841 -2.190 O7 Y52 7 Y52 C8 C5 C 0 1 N N N 11.071 136.449 82.474 1.186 -1.046 -3.364 C8 Y52 8 Y52 C9 C6 C 0 1 Y N N 8.261 134.899 79.705 3.603 -0.423 0.047 C9 Y52 9 Y52 C10 C7 C 0 1 Y N N 7.775 136.031 79.093 4.930 -0.845 -0.017 C10 Y52 10 Y52 C11 C8 C 0 1 Y N N 6.417 136.303 79.051 5.362 -1.880 0.786 C11 Y52 11 Y52 C12 C9 C 0 1 Y N N 5.520 135.394 79.634 4.481 -2.500 1.654 C12 Y52 12 Y52 C13 C10 C 0 1 Y N N 6.009 134.261 80.235 3.163 -2.086 1.722 C13 Y52 13 Y52 C14 C11 C 0 1 Y N N 7.381 134.004 80.272 2.721 -1.048 0.928 C14 Y52 14 Y52 C15 C12 C 0 1 N N N 7.921 132.757 80.920 1.286 -0.593 1.008 C15 Y52 15 Y52 S16 S1 S 0 1 N N N 6.708 131.474 80.800 0.289 -1.530 -0.177 S16 Y52 16 Y52 C17 C13 C 0 1 Y N N 7.561 130.155 81.638 -1.293 -0.816 0.123 C17 Y52 17 Y52 S18 S2 S 0 1 Y N N 7.069 128.575 81.861 -1.616 0.453 1.296 S18 Y52 18 Y52 C19 C14 C 0 1 Y N N 8.458 128.030 82.723 -3.322 0.448 0.852 C19 Y52 19 Y52 C20 C15 C 0 1 Y N N 8.865 126.802 83.299 -4.392 1.204 1.324 C20 Y52 20 Y52 C21 C16 C 0 1 Y N N 10.108 126.714 83.953 -5.656 1.014 0.810 C21 Y52 21 Y52 C22 C17 C 0 1 Y N N 10.953 127.820 84.037 -5.866 0.063 -0.184 C22 Y52 22 Y52 O23 O4 O 0 1 N N N 12.201 127.651 84.707 -7.115 -0.121 -0.689 O23 Y52 23 Y52 C24 C18 C 0 1 N N N 12.249 126.447 85.547 -8.158 0.694 -0.152 C24 Y52 24 Y52 C25 C19 C 0 1 Y N N 10.557 129.056 83.467 -4.818 -0.691 -0.660 C25 Y52 25 Y52 C26 C20 C 0 1 Y N N 9.292 129.132 82.814 -3.516 -0.511 -0.146 C26 Y52 26 Y52 N27 N1 N 0 1 Y N N 8.751 130.270 82.204 -2.379 -1.147 -0.491 N27 Y52 27 Y52 H1 H1 H 0 1 N N N 13.317 132.668 77.475 5.145 4.129 -0.014 H1 Y52 28 Y52 H2 H2 H 0 1 N N N 11.716 131.867 77.325 3.685 4.289 0.991 H2 Y52 29 Y52 H3 H3 H 0 1 N N N 12.013 133.440 76.511 5.225 3.789 1.731 H3 Y52 30 Y52 H4 H4 H 0 1 N N N 11.632 134.871 80.682 2.015 1.238 -2.523 H4 Y52 31 Y52 H5 H5 H 0 1 N N N 10.643 137.044 83.295 0.985 -2.110 -3.486 H5 Y52 32 Y52 H6 H6 H 0 1 N N N 11.735 135.676 82.889 0.244 -0.510 -3.240 H6 Y52 33 Y52 H7 H7 H 0 1 N N N 11.646 137.107 81.806 1.705 -0.670 -4.246 H7 Y52 34 Y52 H8 H8 H 0 1 N N N 8.467 136.723 78.635 5.619 -0.362 -0.695 H8 Y52 35 Y52 H9 H9 H 0 1 N N N 6.053 137.202 78.576 6.390 -2.208 0.736 H9 Y52 36 Y52 H10 H10 H 0 1 N N N 4.457 135.584 79.610 4.823 -3.311 2.280 H10 Y52 37 Y52 H11 H11 H 0 1 N N N 5.323 133.559 80.685 2.479 -2.574 2.401 H11 Y52 38 Y52 H12 H12 H 0 1 N N N 8.842 132.443 80.406 0.908 -0.762 2.016 H12 Y52 39 Y52 H13 H13 H 0 1 N N N 8.142 132.958 81.979 1.228 0.469 0.772 H13 Y52 40 Y52 H14 H14 H 0 1 N N N 8.223 125.936 83.237 -4.231 1.942 2.096 H14 Y52 41 Y52 H15 H15 H 0 1 N N N 10.412 125.777 84.396 -6.483 1.602 1.179 H15 Y52 42 Y52 H16 H16 H 0 1 N N N 13.234 126.377 86.033 -9.101 0.446 -0.640 H16 Y52 43 Y52 H17 H17 H 0 1 N N N 11.464 126.505 86.316 -8.246 0.513 0.920 H17 Y52 44 Y52 H18 H18 H 0 1 N N N 12.085 125.557 84.922 -7.925 1.744 -0.325 H18 Y52 45 Y52 H19 H19 H 0 1 N N N 11.200 129.922 83.526 -4.993 -1.426 -1.432 H19 Y52 46 # 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 Y52 C1 O2 SING N N 1 Y52 O4 C3 DOUB N N 2 Y52 O2 C3 SING N N 3 Y52 C3 C5 SING N N 4 Y52 C11 C10 DOUB Y N 5 Y52 C11 C12 SING Y N 6 Y52 C10 C9 SING Y N 7 Y52 C12 C13 DOUB Y N 8 Y52 C9 C5 SING N N 9 Y52 C9 C14 DOUB Y N 10 Y52 C5 C6 DOUB N E 11 Y52 C13 C14 SING Y N 12 Y52 C14 C15 SING N N 13 Y52 C6 O7 SING N N 14 Y52 S16 C15 SING N N 15 Y52 S16 C17 SING N N 16 Y52 C17 S18 SING Y N 17 Y52 C17 N27 DOUB Y N 18 Y52 O7 C8 SING N N 19 Y52 S18 C19 SING Y N 20 Y52 N27 C26 SING Y N 21 Y52 C19 C26 DOUB Y N 22 Y52 C19 C20 SING Y N 23 Y52 C26 C25 SING Y N 24 Y52 C20 C21 DOUB Y N 25 Y52 C25 C22 DOUB Y N 26 Y52 C21 C22 SING Y N 27 Y52 C22 O23 SING N N 28 Y52 O23 C24 SING N N 29 Y52 C1 H1 SING N N 30 Y52 C1 H2 SING N N 31 Y52 C1 H3 SING N N 32 Y52 C6 H4 SING N N 33 Y52 C8 H5 SING N N 34 Y52 C8 H6 SING N N 35 Y52 C8 H7 SING N N 36 Y52 C10 H8 SING N N 37 Y52 C11 H9 SING N N 38 Y52 C12 H10 SING N N 39 Y52 C13 H11 SING N N 40 Y52 C15 H12 SING N N 41 Y52 C15 H13 SING N N 42 Y52 C20 H14 SING N N 43 Y52 C21 H15 SING N N 44 Y52 C24 H16 SING N N 45 Y52 C24 H17 SING N N 46 Y52 C24 H18 SING N N 47 Y52 C25 H19 SING N N 48 # 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 Y52 SMILES ACDLabs 12.01 "O=C(OC)\C(=C\OC)c1ccccc1CSc2nc3cc(OC)ccc3s2" Y52 InChI InChI 1.03 "InChI=1S/C20H19NO4S2/c1-23-11-16(19(22)25-3)15-7-5-4-6-13(15)12-26-20-21-17-10-14(24-2)8-9-18(17)27-20/h4-11H,12H2,1-3H3/b16-11+" Y52 InChIKey InChI 1.03 OMGAIUZPUSZZME-LFIBNONCSA-N Y52 SMILES_CANONICAL CACTVS 3.385 "CO/C=C(/C(=O)OC)c1ccccc1CSc2sc3ccc(OC)cc3n2" Y52 SMILES CACTVS 3.385 "COC=C(C(=O)OC)c1ccccc1CSc2sc3ccc(OC)cc3n2" Y52 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CO/C=C(\c1ccccc1CSc2nc3cc(ccc3s2)OC)/C(=O)OC" Y52 SMILES "OpenEye OEToolkits" 1.9.2 "COC=C(c1ccccc1CSc2nc3cc(ccc3s2)OC)C(=O)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 Y52 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl (2E)-3-methoxy-2-(2-{[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}phenyl)prop-2-enoate" Y52 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "methyl (E)-3-methoxy-2-[2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Y52 "Create component" 2014-07-21 RCSB Y52 "Modify descriptor" 2014-09-05 RCSB Y52 "Initial release" 2015-07-29 RCSB #