data_7L7 # _chem_comp.id 7L7 _chem_comp.name "methyl (2~{Z})-2-cyano-2-[3-(2-fluorophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]ethanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H9 F N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-18 _chem_comp.pdbx_modified_date 2017-07-21 _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 292.286 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7L7 _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 5H73 _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 7L7 C1 C1 C 0 1 N N N -33.489 -5.588 3.888 -1.257 0.508 0.082 C1 7L7 1 7L7 C2 C2 C 0 1 N N N -34.103 -4.928 5.037 -2.667 0.634 0.012 C2 7L7 2 7L7 C3 C3 C 0 1 N N N -34.090 -6.669 3.552 -0.435 1.680 0.132 C3 7L7 3 7L7 N4 N1 N 0 1 N N N -34.657 -7.657 3.254 0.217 2.609 0.173 N4 7L7 4 7L7 O5 O1 O 0 1 N N N -33.568 -3.962 5.576 -3.366 -0.361 -0.031 O5 7L7 5 7L7 O6 O2 O 0 1 N N N -35.301 -5.495 5.597 -3.235 1.858 -0.007 O6 7L7 6 7L7 C7 C4 C 0 1 N N N -35.923 -4.883 6.757 -4.661 1.911 -0.078 C7 7L7 7 7L7 C8 C5 C 0 1 N N N -32.426 -4.982 3.305 -0.670 -0.759 0.106 C8 7L7 8 7L7 N9 N2 N 0 1 N N N -31.710 -5.531 2.294 0.664 -1.014 0.177 N9 7L7 9 7L7 C10 C6 C 0 1 N N N -30.653 -4.789 1.829 1.106 -2.262 0.200 C10 7L7 10 7L7 C11 C7 C 0 1 N N N -30.581 -3.380 2.426 -0.007 -3.284 0.139 C11 7L7 11 7L7 S12 S1 S 0 1 N N N -31.706 -3.465 3.783 -1.512 -2.258 0.060 S12 7L7 12 7L7 C13 C8 C 0 1 Y N N -31.876 -6.815 1.678 1.576 0.050 0.227 C13 7L7 13 7L7 C14 C9 C 0 1 Y N N -32.337 -6.891 0.343 1.969 0.573 1.451 C14 7L7 14 7L7 C15 C10 C 0 1 Y N N -32.432 -8.180 -0.192 2.868 1.621 1.496 C15 7L7 15 7L7 C16 C11 C 0 1 Y N N -32.040 -9.341 0.550 3.376 2.150 0.324 C16 7L7 16 7L7 C17 C12 C 0 1 Y N N -31.630 -9.256 1.843 2.988 1.632 -0.898 C17 7L7 17 7L7 C18 C13 C 0 1 Y N N -31.497 -7.956 2.399 2.093 0.579 -0.950 C18 7L7 18 7L7 F19 F1 F 0 1 N N N -31.039 -7.774 3.642 1.718 0.069 -2.144 F19 7L7 19 7L7 O20 O3 O 0 1 N N N -29.832 -5.146 0.966 2.281 -2.555 0.262 O20 7L7 20 7L7 H1 H1 H 0 1 N N N -36.821 -5.454 7.036 -5.087 1.403 0.788 H1 7L7 21 7L7 H2 H2 H 0 1 N N N -35.212 -4.883 7.597 -4.987 2.951 -0.085 H2 7L7 22 7L7 H3 H3 H 0 1 N N N -36.207 -3.848 6.517 -4.998 1.418 -0.990 H3 7L7 23 7L7 H4 H4 H 0 1 N N N -29.562 -3.148 2.771 0.085 -3.901 -0.754 H4 7L7 24 7L7 H5 H5 H 0 1 N N N -30.901 -2.624 1.694 -0.010 -3.902 1.037 H5 7L7 25 7L7 H6 H6 H 0 1 N N N -32.599 -6.011 -0.226 1.572 0.161 2.367 H6 7L7 26 7L7 H7 H7 H 0 1 N N N -32.813 -8.304 -1.195 3.173 2.029 2.449 H7 7L7 27 7L7 H8 H8 H 0 1 N N N -32.071 -10.308 0.070 4.079 2.970 0.363 H8 7L7 28 7L7 H9 H9 H 0 1 N N N -31.414 -10.141 2.424 3.388 2.048 -1.811 H9 7L7 29 # 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 7L7 C15 C14 DOUB Y N 1 7L7 C15 C16 SING Y N 2 7L7 C14 C13 SING Y N 3 7L7 C16 C17 DOUB Y N 4 7L7 O20 C10 DOUB N N 5 7L7 C13 N9 SING N N 6 7L7 C13 C18 DOUB Y N 7 7L7 C10 N9 SING N N 8 7L7 C10 C11 SING N N 9 7L7 C17 C18 SING Y N 10 7L7 N9 C8 SING N N 11 7L7 C18 F19 SING N N 12 7L7 C11 S12 SING N N 13 7L7 N4 C3 TRIP N N 14 7L7 C8 S12 SING N N 15 7L7 C8 C1 DOUB N Z 16 7L7 C3 C1 SING N N 17 7L7 C1 C2 SING N N 18 7L7 C2 O5 DOUB N N 19 7L7 C2 O6 SING N N 20 7L7 O6 C7 SING N N 21 7L7 C7 H1 SING N N 22 7L7 C7 H2 SING N N 23 7L7 C7 H3 SING N N 24 7L7 C11 H4 SING N N 25 7L7 C11 H5 SING N N 26 7L7 C14 H6 SING N N 27 7L7 C15 H7 SING N N 28 7L7 C16 H8 SING N N 29 7L7 C17 H9 SING N N 30 # 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 7L7 InChI InChI 1.03 "InChI=1S/C13H9FN2O3S/c1-19-13(18)8(6-15)12-16(11(17)7-20-12)10-5-3-2-4-9(10)14/h2-5H,7H2,1H3/b12-8-" 7L7 InChIKey InChI 1.03 HTTRHNVVYSAQQD-WQLSENKSSA-N 7L7 SMILES_CANONICAL CACTVS 3.385 "COC(=O)/C(C#N)=C/1SCC(=O)N/1c2ccccc2F" 7L7 SMILES CACTVS 3.385 "COC(=O)C(C#N)=C1SCC(=O)N1c2ccccc2F" 7L7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)/C(=C\1/N(C(=O)CS1)c2ccccc2F)/C#N" 7L7 SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)C(=C1N(C(=O)CS1)c2ccccc2F)C#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 7L7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl (2~{Z})-2-cyano-2-[3-(2-fluorophenyl)-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 7L7 "Create component" 2016-11-18 RCSB 7L7 "Initial release" 2017-07-26 RCSB #