data_Z20 # _chem_comp.id Z20 _chem_comp.name "(2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-nitrobenzylidene)-1,3-thiazolidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H10 Cl N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-27 _chem_comp.pdbx_modified_date 2012-08-03 _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 375.786 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z20 _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 4ENX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 Z20 O24 O24 O -1 1 N N N -44.489 -1.292 2.476 6.349 -0.595 -0.876 O24 Z20 1 Z20 N22 N22 N 1 1 N N N -43.404 -1.461 1.949 5.773 0.448 -0.316 N22 Z20 2 Z20 O23 O23 O 0 1 N N N -42.366 -1.575 2.573 6.454 1.562 -0.140 O23 Z20 3 Z20 C18 C18 C 0 1 Y N N -43.330 -1.554 0.440 4.357 0.372 0.111 C18 Z20 4 Z20 C17 C17 C 0 1 Y N N -44.466 -1.219 -0.321 3.748 1.480 0.705 C17 Z20 5 Z20 O25 O25 O 0 1 N N N -45.570 -0.825 0.349 4.455 2.619 0.887 O25 Z20 6 Z20 C16 C16 C 0 1 Y N N -44.404 -1.314 -1.717 2.411 1.418 1.111 C16 Z20 7 Z20 C15 C15 C 0 1 Y N N -43.230 -1.729 -2.320 1.693 0.276 0.931 C15 Z20 8 Z20 C19 C19 C 0 1 Y N N -42.149 -1.973 -0.172 3.652 -0.776 -0.082 C19 Z20 9 Z20 C14 C14 C 0 1 Y N N -42.093 -2.054 -1.563 2.302 -0.849 0.331 C14 Z20 10 Z20 C13 C13 C 0 1 N N N -40.883 -2.504 -2.273 1.568 -2.033 0.141 C13 Z20 11 Z20 C11 C11 C 0 1 N N N -39.618 -2.660 -1.836 0.175 -1.976 -0.024 C11 Z20 12 Z20 C10 C10 C 0 1 N N N -38.539 -3.289 -2.649 -0.725 -3.129 -0.084 C10 Z20 13 Z20 O21 O21 O 0 1 N N N -38.626 -3.747 -3.762 -0.357 -4.285 0.004 O21 Z20 14 Z20 N9 N9 N 0 1 N N N -37.236 -3.319 -1.942 -1.990 -2.763 -0.245 N9 Z20 15 Z20 S12 S12 S 0 1 N N N -38.920 -2.155 -0.236 -0.751 -0.550 -0.180 S12 Z20 16 Z20 C8 C8 C 0 1 N N N -37.265 -2.755 -0.644 -2.202 -1.433 -0.322 C8 Z20 17 Z20 N7 N7 N 0 1 N N N -36.346 -2.605 0.255 -3.397 -0.878 -0.483 N7 Z20 18 Z20 C2 C2 C 0 1 Y N N -36.463 -2.030 1.573 -3.506 0.448 -0.625 C2 Z20 19 Z20 C3 C3 C 0 1 Y N N -35.980 -0.729 1.832 -4.427 1.178 0.165 C3 Z20 20 Z20 CL1 CL1 CL 0 0 N N N -35.305 0.217 0.583 -5.424 0.360 1.327 CL1 Z20 21 Z20 C4 C4 C 0 1 Y N N -36.051 -0.164 3.099 -4.525 2.542 0.006 C4 Z20 22 Z20 C5 C5 C 0 1 Y N N -36.603 -0.909 4.134 -3.727 3.195 -0.923 C5 Z20 23 Z20 C6 C6 C 0 1 Y N N -37.070 -2.203 3.898 -2.820 2.484 -1.702 C6 Z20 24 Z20 C1 C1 C 0 1 Y N N -36.997 -2.777 2.629 -2.697 1.134 -1.561 C1 Z20 25 Z20 H1 H1 H 0 1 N N N -45.420 -0.908 1.283 4.404 3.237 0.145 H1 Z20 26 Z20 H2 H2 H 0 1 N N N -45.266 -1.065 -2.318 1.948 2.279 1.570 H2 Z20 27 Z20 H3 H3 H 0 1 N N N -43.187 -1.805 -3.396 0.661 0.230 1.246 H3 Z20 28 Z20 H4 H4 H 0 1 N N N -41.287 -2.232 0.425 4.123 -1.630 -0.545 H4 Z20 29 Z20 H5 H5 H 0 1 N N N -41.035 -2.749 -3.314 2.075 -2.986 0.122 H5 Z20 30 Z20 H10 H10 H 0 1 N N N -35.684 0.836 3.276 -5.225 3.106 0.604 H10 Z20 31 Z20 H11 H11 H 0 1 N N N -36.671 -0.485 5.125 -3.810 4.265 -1.042 H11 Z20 32 Z20 H12 H12 H 0 1 N N N -37.496 -2.770 4.713 -2.205 3.006 -2.420 H12 Z20 33 Z20 H13 H13 H 0 1 N N N -37.348 -3.785 2.463 -1.988 0.589 -2.166 H13 Z20 34 Z20 H14 H14 H 0 1 N N N -36.407 -3.705 -2.348 -2.713 -3.407 -0.305 H14 Z20 35 # 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 Z20 O21 C10 DOUB N N 1 Z20 C10 N9 SING N N 2 Z20 C10 C11 SING N N 3 Z20 C15 C16 DOUB Y N 4 Z20 C15 C14 SING Y N 5 Z20 C13 C11 DOUB N Z 6 Z20 C13 C14 SING N N 7 Z20 N9 C8 SING N N 8 Z20 C11 S12 SING N N 9 Z20 C16 C17 SING Y N 10 Z20 C14 C19 DOUB Y N 11 Z20 C8 S12 SING N N 12 Z20 C8 N7 DOUB N N 13 Z20 C17 O25 SING N N 14 Z20 C17 C18 DOUB Y N 15 Z20 C19 C18 SING Y N 16 Z20 N7 C2 SING N N 17 Z20 C18 N22 SING N N 18 Z20 CL1 C3 SING N N 19 Z20 C2 C3 DOUB Y N 20 Z20 C2 C1 SING Y N 21 Z20 C3 C4 SING Y N 22 Z20 N22 O24 SING N N 23 Z20 N22 O23 DOUB N N 24 Z20 C1 C6 DOUB Y N 25 Z20 C4 C5 DOUB Y N 26 Z20 C6 C5 SING Y N 27 Z20 O25 H1 SING N N 28 Z20 C16 H2 SING N N 29 Z20 C15 H3 SING N N 30 Z20 C19 H4 SING N N 31 Z20 C13 H5 SING N N 32 Z20 C4 H10 SING N N 33 Z20 C5 H11 SING N N 34 Z20 C6 H12 SING N N 35 Z20 C1 H13 SING N N 36 Z20 N9 H14 SING N N 37 # 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 Z20 SMILES ACDLabs 12.01 "[O-][N+](=O)c1c(O)ccc(c1)\C=C3/S/C(=N\c2c(Cl)cccc2)NC3=O" Z20 InChI InChI 1.03 "InChI=1S/C16H10ClN3O4S/c17-10-3-1-2-4-11(10)18-16-19-15(22)14(25-16)8-9-5-6-13(21)12(7-9)20(23)24/h1-8,21H,(H,18,19,22)/b14-8-" Z20 InChIKey InChI 1.03 SHXHWOPEFBMMKJ-ZSOIEALJSA-N Z20 SMILES_CANONICAL CACTVS 3.370 "Oc1ccc(\C=C\2SC(NC\2=O)=Nc3ccccc3Cl)cc1[N+]([O-])=O" Z20 SMILES CACTVS 3.370 "Oc1ccc(C=C2SC(NC2=O)=Nc3ccccc3Cl)cc1[N+]([O-])=O" Z20 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)/N=C\2/NC(=O)/C(=C/c3ccc(c(c3)[N+](=O)[O-])O)/S2)Cl" Z20 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)N=C2NC(=O)C(=Cc3ccc(c(c3)[N+](=O)[O-])O)S2)Cl" # 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 Z20 "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-nitrobenzylidene)-1,3-thiazolidin-4-one" Z20 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2Z,5Z)-2-(2-chlorophenyl)imino-5-[(3-nitro-4-oxidanyl-phenyl)methylidene]-1,3-thiazolidin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Z20 "Create component" 2012-04-27 PDBJ #