data_S26 # _chem_comp.id S26 _chem_comp.name ;ethyl (2~{S})-1-(6-chloranyl-1,3-benzothiazol-2-yl)-4-oxidanyl-5-oxidanylidene-2-thiophen-2-yl-2~{H}-pyrrole-3-carboxylate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 Cl N2 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PS267 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-22 _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 420.890 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S26 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5MRD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 S26 C4 C1 C 0 1 Y N N -14.807 39.474 -13.094 -5.482 0.497 0.382 C4 S26 1 S26 C14 C2 C 0 1 N N N -9.134 39.171 -7.154 2.846 -0.971 0.334 C14 S26 2 S26 C5 C3 C 0 1 Y N N -13.646 40.025 -13.627 -4.824 1.652 0.783 C5 S26 3 S26 C6 C4 C 0 1 Y N N -12.479 40.115 -12.877 -3.455 1.683 0.862 C6 S26 4 S26 C8 C5 C 0 1 Y N N -11.861 39.071 -9.443 -0.876 -0.760 0.215 C8 S26 5 S26 C13 C6 C 0 1 N N N -10.291 39.001 -6.259 2.474 -2.202 -0.085 C13 S26 6 S26 C23 C7 C 0 1 N N N -7.704 39.288 -6.743 4.217 -0.501 0.555 C23 S26 7 S26 O22 O1 O 0 1 N N N -10.307 38.908 -4.781 3.317 -3.220 -0.374 O22 S26 8 S26 C12 C8 C 0 1 N N N -11.437 38.936 -7.188 1.000 -2.259 -0.177 C12 S26 9 S26 O21 O2 O 0 1 N N N -12.648 38.789 -6.809 0.360 -3.231 -0.525 O21 S26 10 S26 C15 C9 C 0 1 N N S -9.474 39.212 -8.593 1.578 -0.173 0.525 C15 S26 11 S26 C16 C10 C 0 1 Y N N -8.928 38.031 -9.309 1.569 1.027 -0.386 C16 S26 12 S26 C20 C11 C 0 1 Y N N -7.790 38.064 -10.111 1.826 2.281 -0.010 C20 S26 13 S26 C19 C12 C 0 1 Y N N -7.522 36.796 -10.656 1.765 3.219 -1.026 C19 S26 14 S26 C18 C13 C 0 1 Y N N -8.429 35.773 -10.340 1.459 2.727 -2.227 C18 S26 15 S26 S17 S1 S 0 1 Y N N -9.648 36.452 -9.290 1.227 0.988 -2.111 S17 S26 16 S26 N11 N1 N 0 1 N N N -10.958 39.051 -8.448 0.472 -1.075 0.182 N11 S26 17 S26 S9 S2 S 0 1 Y N N -13.540 38.583 -9.412 -2.175 -1.868 -0.203 S9 S26 18 S26 C2 C14 C 0 1 Y N N -13.705 39.088 -11.007 -3.369 -0.616 0.135 C2 S26 19 S26 N7 N2 N 0 1 Y N N -11.457 39.636 -10.614 -1.355 0.386 0.555 N7 S26 20 S26 C1 C15 C 0 1 Y N N -12.451 39.664 -11.564 -2.693 0.540 0.537 C1 S26 21 S26 CL CL1 CL 0 0 N N N -16.261 39.390 -14.140 -7.215 0.476 0.280 CL S26 22 S26 C3 C16 C 0 1 Y N N -14.857 39.003 -11.783 -4.759 -0.631 0.060 C3 S26 23 S26 H1 H1 H 0 1 N N N -13.651 40.390 -14.643 -5.395 2.533 1.035 H1 S26 24 S26 H2 H2 H 0 1 N N N -11.589 40.538 -13.318 -2.956 2.589 1.175 H2 S26 25 S26 H6 H6 H 0 1 N N N -9.420 38.982 -4.449 2.872 -4.030 -0.660 H6 S26 26 S26 H7 H7 H 0 1 N N N -9.198 40.164 -9.070 1.494 0.145 1.564 H7 S26 27 S26 H8 H8 H 0 1 N N N -7.193 38.946 -10.290 2.063 2.543 1.010 H8 S26 28 S26 H9 H9 H 0 1 N N N -6.662 36.618 -11.285 1.951 4.269 -0.858 H9 S26 29 S26 H10 H10 H 0 1 N N N -8.382 34.750 -10.684 1.367 3.309 -3.133 H10 S26 30 S26 H11 H11 H 0 1 N N N -15.767 38.583 -11.380 -5.272 -1.529 -0.252 H11 S26 31 S26 O1 O3 O 0 1 N N N ? ? ? 4.437 0.762 0.976 O1 S26 32 S26 C9 C17 C 0 1 N N N ? ? ? 5.819 1.159 1.174 C9 S26 33 S26 C10 C18 C 0 1 N N N ? ? ? 5.869 2.612 1.649 C10 S26 34 S26 O2 O4 O 0 1 N N N ? ? ? 5.155 -1.248 0.358 O2 S26 35 S26 H3 H3 H 0 1 N N N ? ? ? 6.279 0.516 1.924 H3 S26 36 S26 H4 H4 H 0 1 N N N ? ? ? 6.362 1.066 0.233 H4 S26 37 S26 H5 H5 H 0 1 N N N ? ? ? 5.409 3.256 0.899 H5 S26 38 S26 H12 H12 H 0 1 N N N ? ? ? 5.326 2.706 2.590 H12 S26 39 S26 H13 H13 H 0 1 N N N ? ? ? 6.907 2.911 1.798 H13 S26 40 # # 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 S26 CL C4 SING N N 1 S26 C5 C4 DOUB Y N 2 S26 C5 C6 SING Y N 3 S26 C4 C3 SING Y N 4 S26 C6 C1 DOUB Y N 5 S26 C3 C2 DOUB Y N 6 S26 C1 C2 SING Y N 7 S26 C1 N7 SING Y N 8 S26 C2 S9 SING Y N 9 S26 C19 C18 DOUB Y N 10 S26 C19 C20 SING Y N 11 S26 N7 C8 DOUB Y N 12 S26 C18 S17 SING Y N 13 S26 C20 C16 DOUB Y N 14 S26 C8 S9 SING Y N 15 S26 C8 N11 SING N N 16 S26 C16 S17 SING Y N 17 S26 C16 C15 SING N N 18 S26 C15 N11 SING N N 19 S26 C15 C14 SING N N 20 S26 N11 C12 SING N N 21 S26 C12 O21 DOUB N N 22 S26 C12 C13 SING N N 23 S26 C14 C23 SING N N 24 S26 C14 C13 DOUB N N 25 S26 C13 O22 SING N N 26 S26 C5 H1 SING N N 27 S26 C6 H2 SING N N 28 S26 O22 H6 SING N N 29 S26 C15 H7 SING N N 30 S26 C20 H8 SING N N 31 S26 C19 H9 SING N N 32 S26 C18 H10 SING N N 33 S26 C3 H11 SING N N 34 S26 C23 O1 SING N N 35 S26 O1 C9 SING N N 36 S26 C9 C10 SING N N 37 S26 C23 O2 DOUB N N 38 S26 C9 H3 SING N N 39 S26 C9 H4 SING N N 40 S26 C10 H5 SING N N 41 S26 C10 H12 SING N N 42 S26 C10 H13 SING N N 43 # # 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 S26 InChI InChI 1.03 "InChI=1S/C18H13ClN2O4S2/c1-2-25-17(24)13-14(11-4-3-7-26-11)21(16(23)15(13)22)18-20-10-6-5-9(19)8-12(10)27-18/h3-8,14,22H,2H2,1H3/t14-/m1/s1" S26 InChIKey InChI 1.03 PKERYICWLBJVFG-CQSZACIVSA-N S26 SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)C1=C(O)C(=O)N([C@@H]1c2sccc2)c3sc4cc(Cl)ccc4n3" S26 SMILES CACTVS 3.385 "CCOC(=O)C1=C(O)C(=O)N([CH]1c2sccc2)c3sc4cc(Cl)ccc4n3" S26 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)C1=C(C(=O)N([C@@H]1c2cccs2)c3nc4ccc(cc4s3)Cl)O" S26 SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)C1=C(C(=O)N(C1c2cccs2)c3nc4ccc(cc4s3)Cl)O" # _pdbx_chem_comp_identifier.comp_id S26 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "ethyl (2~{S})-1-(6-chloranyl-1,3-benzothiazol-2-yl)-4-oxidanyl-5-oxidanylidene-2-thiophen-2-yl-2~{H}-pyrrole-3-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 S26 "Create component" 2016-12-22 EBI S26 "Modify synonyms" 2016-12-22 EBI S26 "Initial release" 2017-01-18 RCSB S26 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id S26 _pdbx_chem_comp_synonyms.name PS267 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##