data_64B # _chem_comp.id 64B _chem_comp.name "methyl (2Z)-cyano[3-(2-fluoro-4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 F N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-25 _chem_comp.pdbx_modified_date 2016-07-22 _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 322.312 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 64B _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 5HQE _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 64B C2 C1 C 0 1 N N N -34.062 -6.559 3.531 -0.282 -1.578 -0.173 C2 64B 1 64B O21 O1 O 0 1 N N N -31.854 -10.428 -0.115 4.628 -1.187 -0.529 O21 64B 2 64B C1 C2 C 0 1 N N N -33.389 -5.499 3.920 -1.485 -0.806 -0.088 C1 64B 3 64B C4 C3 C 0 1 N N N -34.060 -4.803 5.054 -2.741 -1.459 -0.001 C4 64B 4 64B O5 O2 O 0 1 N N N -33.521 -3.799 5.526 -3.763 -0.803 0.071 O5 64B 5 64B N3 N1 N 0 1 N N N -34.631 -7.551 3.164 0.673 -2.190 -0.241 N3 64B 6 64B O6 O3 O 0 1 N N N -35.187 -5.429 5.549 -2.802 -2.807 0.001 O6 64B 7 64B C7 C4 C 0 1 N N N -35.892 -4.729 6.643 -4.100 -3.397 0.091 C7 64B 8 64B C8 C5 C 0 1 N N N -32.396 -4.871 3.286 -1.422 0.589 -0.090 C8 64B 9 64B N9 N2 N 0 1 N N N -31.656 -5.325 2.262 -0.286 1.332 -0.175 N9 64B 10 64B C10 C6 C 0 1 N N N -30.645 -4.604 1.809 -0.349 2.654 -0.173 C10 64B 11 64B C11 C7 C 0 1 N N N -30.566 -3.218 2.463 -1.765 3.177 -0.071 C11 64B 12 64B S12 S1 S 0 1 N N N -31.680 -3.350 3.810 -2.768 1.656 0.005 S12 64B 13 64B O13 O4 O 0 1 N N N -29.819 -4.941 0.924 0.626 3.371 -0.245 O13 64B 14 64B C14 C8 C 0 1 Y N N -31.767 -6.658 1.632 0.961 0.693 -0.264 C14 64B 15 64B C15 C9 C 0 1 Y N N -32.166 -6.738 0.290 1.492 0.379 -1.507 C15 64B 16 64B C16 C10 C 0 1 Y N N -32.190 -8.050 -0.231 2.719 -0.250 -1.594 C16 64B 17 64B C17 C11 C 0 1 Y N N -31.865 -9.152 0.535 3.421 -0.568 -0.441 C17 64B 18 64B C18 C12 C 0 1 Y N N -31.472 -9.036 1.810 2.891 -0.255 0.803 C18 64B 19 64B C19 C13 C 0 1 Y N N -31.402 -7.762 2.363 1.666 0.379 0.892 C19 64B 20 64B F20 F1 F 0 1 N N N -31.013 -7.569 3.638 1.152 0.689 2.102 F20 64B 21 64B C22 C14 C 0 1 N N N -31.658 -11.573 0.744 5.295 -1.485 0.699 C22 64B 22 64B H2 H2 H 0 1 N N N -36.767 -5.319 6.953 -4.704 -3.078 -0.758 H2 64B 23 64B H3 H3 H 0 1 N N N -35.211 -4.606 7.498 -4.007 -4.483 0.083 H3 64B 24 64B H4 H4 H 0 1 N N N -36.222 -3.740 6.293 -4.580 -3.080 1.017 H4 64B 25 64B H6 H6 H 0 1 N N N -29.546 -3.005 2.814 -1.893 3.767 0.836 H6 64B 26 64B H7 H7 H 0 1 N N N -30.885 -2.432 1.762 -2.023 3.764 -0.953 H7 64B 27 64B H8 H8 H 0 1 N N N -32.432 -5.870 -0.295 0.947 0.627 -2.406 H8 64B 28 64B H9 H9 H 0 1 N N N -32.472 -8.197 -1.263 3.132 -0.494 -2.562 H9 64B 29 64B H10 H10 H 0 1 N N N -31.216 -9.908 2.393 3.438 -0.504 1.700 H10 64B 30 64B H11 H11 H 0 1 N N N -31.668 -12.492 0.139 6.245 -1.976 0.487 H11 64B 31 64B H12 H12 H 0 1 N N N -30.690 -11.483 1.259 5.479 -0.560 1.246 H12 64B 32 64B H13 H13 H 0 1 N N N -32.467 -11.616 1.488 4.671 -2.145 1.301 H13 64B 33 # 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 64B C16 C15 DOUB Y N 1 64B C16 C17 SING Y N 2 64B O21 C17 SING N N 3 64B O21 C22 SING N N 4 64B C15 C14 SING Y N 5 64B C17 C18 DOUB Y N 6 64B O13 C10 DOUB N N 7 64B C14 N9 SING N N 8 64B C14 C19 DOUB Y N 9 64B C10 N9 SING N N 10 64B C10 C11 SING N N 11 64B C18 C19 SING Y N 12 64B N9 C8 SING N N 13 64B C19 F20 SING N N 14 64B C11 S12 SING N N 15 64B N3 C2 TRIP N N 16 64B C8 S12 SING N N 17 64B C8 C1 DOUB N Z 18 64B C2 C1 SING N N 19 64B C1 C4 SING N N 20 64B C4 O5 DOUB N N 21 64B C4 O6 SING N N 22 64B O6 C7 SING N N 23 64B C7 H2 SING N N 24 64B C7 H3 SING N N 25 64B C7 H4 SING N N 26 64B C11 H6 SING N N 27 64B C11 H7 SING N N 28 64B C15 H8 SING N N 29 64B C16 H9 SING N N 30 64B C18 H10 SING N N 31 64B C22 H11 SING N N 32 64B C22 H12 SING N N 33 64B C22 H13 SING N N 34 # 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 64B SMILES ACDLabs 12.01 "C(/C(C(=O)OC)=C1/SCC(N1c2c(cc(OC)cc2)F)=O)#N" 64B InChI InChI 1.03 "InChI=1S/C14H11FN2O4S/c1-20-8-3-4-11(10(15)5-8)17-12(18)7-22-13(17)9(6-16)14(19)21-2/h3-5H,7H2,1-2H3/b13-9-" 64B InChIKey InChI 1.03 XAORSEKHZCMSPW-LCYFTJDESA-N 64B SMILES_CANONICAL CACTVS 3.385 "COC(=O)C(/C#N)=C/1SCC(=O)N/1c2ccc(OC)cc2F" 64B SMILES CACTVS 3.385 "COC(=O)C(C#N)=C1SCC(=O)N1c2ccc(OC)cc2F" 64B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COc1ccc(c(c1)F)N\2C(=O)CS/C2=C(/C#N)\C(=O)OC" 64B SMILES "OpenEye OEToolkits" 2.0.4 "COc1ccc(c(c1)F)N2C(=O)CSC2=C(C#N)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 64B "SYSTEMATIC NAME" ACDLabs 12.01 "methyl (2Z)-cyano[3-(2-fluoro-4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate" 64B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "methyl (2~{Z})-2-cyano-2-[3-(2-fluoranyl-4-methoxy-phenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 64B "Create component" 2016-01-25 RCSB 64B "Initial release" 2016-07-27 RCSB #