data_SD8 # _chem_comp.id SD8 _chem_comp.name "2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N4 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "SDZ 880-061" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 388.507 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SD8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 SD8 C1 C1 C 0 1 N N N 41.429 1.239 123.434 -0.386 0.434 -2.845 C1 SD8 1 SD8 C2 C2 C 0 1 N N N 40.521 0.045 123.153 -1.620 0.346 -3.699 C2 SD8 2 SD8 C3 C3 C 0 1 Y N N 42.775 -1.410 123.286 0.280 -0.014 -5.621 C3 SD8 3 SD8 C4 C4 C 0 1 Y N N 43.780 -2.580 123.287 0.632 -0.458 -6.885 C4 SD8 4 SD8 C5 C5 C 0 1 Y N N 45.113 -2.321 123.491 1.802 -1.171 -7.067 C5 SD8 5 SD8 C6 C6 C 0 1 Y N N 45.591 -1.039 123.698 2.624 -1.443 -5.987 C6 SD8 6 SD8 C7 C7 C 0 1 Y N N 44.774 0.080 123.717 2.286 -1.005 -4.724 C7 SD8 7 SD8 C8 C8 C 0 1 Y N N 43.411 -0.028 123.583 1.107 -0.282 -4.523 C8 SD8 8 SD8 C9 C9 C 0 1 N N N 39.748 3.152 122.693 -1.857 1.071 -0.960 C9 SD8 9 SD8 C10 C10 C 0 1 N N N 38.550 3.706 123.518 -1.927 0.340 0.384 C10 SD8 10 SD8 C11 C11 C 0 1 N N N 40.141 4.162 125.438 0.424 0.334 0.639 C11 SD8 11 SD8 C12 C12 C 0 1 N N N 41.300 3.624 124.557 0.648 1.064 -0.688 C12 SD8 12 SD8 C13 C13 C 0 1 Y N N 38.178 5.690 124.964 -0.962 0.116 2.447 C13 SD8 13 SD8 C14 C14 C 0 1 Y N N 36.587 7.526 125.195 -1.573 -1.388 4.584 C14 SD8 14 SD8 C15 C15 C 0 1 Y N N 37.411 7.439 126.240 -0.489 -0.546 4.610 C15 SD8 15 SD8 C16 C16 C 0 1 N N N 37.426 8.343 127.478 0.355 -0.453 5.809 C16 SD8 16 SD8 C17 C17 C 0 1 N N N 36.331 10.295 128.505 2.251 0.468 7.009 C17 SD8 17 SD8 C18 C18 C 0 1 N N N 36.747 11.692 128.029 3.377 1.475 6.763 C18 SD8 18 SD8 N1 N1 N 0 1 N N N 42.706 1.082 123.561 0.790 0.143 -3.267 N1 SD8 19 SD8 N2 N2 N 0 1 N N N 40.853 2.600 123.548 -0.526 0.842 -1.545 N2 SD8 20 SD8 N3 N3 N 0 1 N N N 38.959 4.625 124.626 -0.829 0.793 1.246 N3 SD8 21 SD8 N4 N4 N 0 1 Y N N 38.199 6.248 126.166 -0.217 0.192 3.531 N4 SD8 22 SD8 O1 O1 O 0 1 N N N 38.221 8.195 128.413 0.097 -1.126 6.788 O1 SD8 23 SD8 O2 O2 O 0 1 N N N 36.445 9.337 127.421 1.417 0.377 5.824 O2 SD8 24 SD8 S1 S1 S 0 1 N N N 41.044 -1.628 123.030 -1.215 0.890 -5.387 S1 SD8 25 SD8 S2 S2 S 0 1 Y N N 36.976 6.269 124.051 -2.190 -1.086 2.934 S2 SD8 26 SD8 H21 1H2 H 0 1 N N N 39.715 0.070 123.923 -1.980 -0.682 -3.725 H21 SD8 27 SD8 H22 2H2 H 0 1 N N N 39.973 0.277 122.209 -2.393 0.992 -3.284 H22 SD8 28 SD8 H4 H4 H 0 1 N N N 43.535 -3.644 123.135 -0.007 -0.246 -7.729 H4 SD8 29 SD8 H5 H5 H 0 1 N N N 45.820 -3.167 123.488 2.075 -1.517 -8.053 H5 SD8 30 SD8 H6 H6 H 0 1 N N N 46.674 -0.902 123.855 3.537 -2.001 -6.135 H6 SD8 31 SD8 H7 H7 H 0 1 N N N 45.219 1.081 123.841 2.935 -1.221 -3.888 H7 SD8 32 SD8 H91 1H9 H 0 1 N N N 39.402 2.392 121.953 -2.624 0.681 -1.630 H91 SD8 33 SD8 H92 2H9 H 0 1 N N N 40.138 3.926 121.992 -2.012 2.139 -0.806 H92 SD8 34 SD8 H101 1H10 H 0 0 N N N 37.806 4.200 122.850 -1.839 -0.733 0.218 H101 SD8 35 SD8 H102 2H10 H 0 0 N N N 37.922 2.871 123.909 -2.880 0.556 0.865 H102 SD8 36 SD8 H111 1H11 H 0 0 N N N 39.832 3.406 126.198 1.253 0.545 1.314 H111 SD8 37 SD8 H112 2H11 H 0 0 N N N 40.498 4.968 126.119 0.368 -0.739 0.458 H112 SD8 38 SD8 H121 1H12 H 0 0 N N N 41.841 4.461 124.058 1.539 0.670 -1.178 H121 SD8 39 SD8 H122 2H12 H 0 0 N N N 42.125 3.222 125.189 0.772 2.131 -0.504 H122 SD8 40 SD8 H14 H14 H 0 1 N N N 35.849 8.343 125.255 -1.948 -2.051 5.349 H14 SD8 41 SD8 H171 1H17 H 0 0 N N N 36.906 9.974 129.404 2.680 -0.509 7.228 H171 SD8 42 SD8 H172 2H17 H 0 0 N N N 35.310 10.295 128.953 1.647 0.798 7.854 H172 SD8 43 SD8 H181 1H18 H 0 0 N N N 36.659 12.428 128.861 4.004 1.543 7.653 H181 SD8 44 SD8 H182 2H18 H 0 0 N N N 37.768 11.691 127.581 3.981 1.145 5.918 H182 SD8 45 SD8 H183 3H18 H 0 0 N N N 36.171 12.012 127.129 2.949 2.453 6.544 H183 SD8 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 SD8 C1 C2 SING N N 1 SD8 C1 N1 DOUB N N 2 SD8 C1 N2 SING N N 3 SD8 C2 S1 SING N N 4 SD8 C2 H21 SING N N 5 SD8 C2 H22 SING N N 6 SD8 C3 C4 DOUB Y N 7 SD8 C3 C8 SING Y N 8 SD8 C3 S1 SING N N 9 SD8 C4 C5 SING Y N 10 SD8 C4 H4 SING N N 11 SD8 C5 C6 DOUB Y N 12 SD8 C5 H5 SING N N 13 SD8 C6 C7 SING Y N 14 SD8 C6 H6 SING N N 15 SD8 C7 C8 DOUB Y N 16 SD8 C7 H7 SING N N 17 SD8 C8 N1 SING N N 18 SD8 C9 C10 SING N N 19 SD8 C9 N2 SING N N 20 SD8 C9 H91 SING N N 21 SD8 C9 H92 SING N N 22 SD8 C10 N3 SING N N 23 SD8 C10 H101 SING N N 24 SD8 C10 H102 SING N N 25 SD8 C11 C12 SING N N 26 SD8 C11 N3 SING N N 27 SD8 C11 H111 SING N N 28 SD8 C11 H112 SING N N 29 SD8 C12 N2 SING N N 30 SD8 C12 H121 SING N N 31 SD8 C12 H122 SING N N 32 SD8 C13 N3 SING N N 33 SD8 C13 N4 DOUB Y N 34 SD8 C13 S2 SING Y N 35 SD8 C14 C15 DOUB Y N 36 SD8 C14 S2 SING Y N 37 SD8 C14 H14 SING N N 38 SD8 C15 C16 SING N N 39 SD8 C15 N4 SING Y N 40 SD8 C16 O1 DOUB N N 41 SD8 C16 O2 SING N N 42 SD8 C17 C18 SING N N 43 SD8 C17 O2 SING N N 44 SD8 C17 H171 SING N N 45 SD8 C17 H172 SING N N 46 SD8 C18 H181 SING N N 47 SD8 C18 H182 SING N N 48 SD8 C18 H183 SING N N 49 # # 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 SD8 SMILES ACDLabs 10.04 "O=C(OCC)c1nc(sc1)N4CCN(C2=Nc3c(SC2)cccc3)CC4" SD8 SMILES_CANONICAL CACTVS 3.341 "CCOC(=O)c1csc(n1)N2CCN(CC2)C3=Nc4ccccc4SC3" SD8 SMILES CACTVS 3.341 "CCOC(=O)c1csc(n1)N2CCN(CC2)C3=Nc4ccccc4SC3" SD8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOC(=O)c1csc(n1)N2CCN(CC2)C3=Nc4ccccc4SC3" SD8 SMILES "OpenEye OEToolkits" 1.5.0 "CCOC(=O)c1csc(n1)N2CCN(CC2)C3=Nc4ccccc4SC3" SD8 InChI InChI 1.03 "InChI=1S/C18H20N4O2S2/c1-2-24-17(23)14-11-26-18(20-14)22-9-7-21(8-10-22)16-12-25-15-6-4-3-5-13(15)19-16/h3-6,11H,2,7-10,12H2,1H3" SD8 InChIKey InChI 1.03 AQJQFCRTSWIUCY-UHFFFAOYSA-N # # 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 SD8 "SYSTEMATIC NAME" ACDLabs 10.04 "ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate" SD8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SD8 "Create component" 1999-07-08 RCSB SD8 "Modify descriptor" 2011-06-04 RCSB SD8 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SD8 _pdbx_chem_comp_synonyms.name "SDZ 880-061" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##