data_MFM # _chem_comp.id MFM _chem_comp.name "(E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 Cl N O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-15 _chem_comp.pdbx_modified_date 2011-09-26 _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 393.864 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MFM _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 ? _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 MFM C4 C4 C 0 1 Y N N 86.212 44.714 139.720 2.750 -0.306 0.065 C4 MFM 1 MFM C3 C3 C 0 1 Y N N 86.944 45.862 140.011 3.747 -1.259 0.045 C3 MFM 2 MFM C2 C2 C 0 1 Y N N 88.246 45.756 140.490 5.077 -0.873 -0.005 C2 MFM 3 MFM CL1 CL1 CL 0 0 N N N 89.148 47.193 140.833 6.326 -2.078 -0.030 CL1 MFM 4 MFM C1 C1 C 0 1 Y N N 88.817 44.502 140.681 5.414 0.470 -0.038 C1 MFM 5 MFM C6 C6 C 0 1 Y N N 88.082 43.357 140.388 4.427 1.433 -0.018 C6 MFM 6 MFM C5 C5 C 0 1 Y N N 86.780 43.457 139.903 3.084 1.050 0.033 C5 MFM 7 MFM C7 C7 C 0 1 Y N N 86.078 42.323 139.516 2.022 2.075 0.053 C7 MFM 8 MFM O1 O1 O 0 1 Y N N 84.731 42.176 139.689 0.700 1.832 0.102 O1 MFM 9 MFM C8 C8 C 0 1 Y N N 86.547 41.252 138.878 2.220 3.427 0.032 C8 MFM 10 MFM C9 C9 C 0 1 Y N N 85.532 40.441 138.601 0.959 4.028 0.063 C9 MFM 11 MFM C10 C10 C 0 1 Y N N 84.420 40.989 139.089 0.030 3.004 0.107 C10 MFM 12 MFM C11 C11 C 0 1 N N N 83.150 40.420 139.079 -1.372 3.158 0.152 C11 MFM 13 MFM C12 C12 C 0 1 N N N 82.806 39.230 138.446 -2.183 2.065 0.038 C12 MFM 14 MFM C14 C14 C 0 1 N N N 83.489 38.566 137.422 -1.814 0.742 -0.318 C14 MFM 15 MFM O2 O2 O 0 1 N N N 84.637 38.853 137.089 -0.662 0.442 -0.572 O2 MFM 16 MFM S1 S1 S 0 1 N N N 81.237 38.540 138.491 -3.935 1.977 0.309 S1 MFM 17 MFM C13 C13 C 0 1 N N N 81.544 37.439 137.214 -4.041 0.247 -0.066 C13 MFM 18 MFM S2 S2 S 0 1 N N N 80.418 36.243 136.603 -5.450 -0.725 -0.054 S2 MFM 19 MFM N1 N1 N 0 1 N N N 82.796 37.617 136.788 -2.793 -0.146 -0.359 N1 MFM 20 MFM C15 C15 C 0 1 N N N 83.368 36.803 135.702 -2.517 -1.539 -0.716 C15 MFM 21 MFM C16 C16 C 0 1 N N N 83.941 35.497 136.258 -2.195 -2.337 0.549 C16 MFM 22 MFM C17 C17 C 0 1 N N N 84.368 34.558 135.129 -1.911 -3.770 0.181 C17 MFM 23 MFM O4 O4 O 0 1 N N N 83.654 33.614 134.801 -1.961 -4.119 -0.975 O4 MFM 24 MFM O3 O3 O 0 1 N N N 85.438 34.735 134.544 -1.603 -4.660 1.138 O3 MFM 25 MFM H4 H4 H 0 1 N N N 85.201 44.799 139.351 1.714 -0.608 0.100 H4 MFM 26 MFM H3 H3 H 0 1 N N N 86.501 46.836 139.865 3.491 -2.307 0.070 H3 MFM 27 MFM H1 H1 H 0 1 N N N 89.827 44.417 141.055 6.452 0.764 -0.078 H1 MFM 28 MFM H6 H6 H 0 1 N N N 88.525 42.383 140.538 4.691 2.479 -0.043 H6 MFM 29 MFM H8 H8 H 0 1 N N N 87.582 41.072 138.627 3.172 3.935 -0.003 H8 MFM 30 MFM H9 H9 H 0 1 N N N 85.597 39.501 138.072 0.751 5.088 0.057 H9 MFM 31 MFM H11 H11 H 0 1 N N N 82.367 40.945 139.606 -1.804 4.140 0.277 H11 MFM 32 MFM H151 H151 H 0 0 N N N 82.579 36.569 134.972 -3.391 -1.969 -1.204 H151 MFM 33 MFM H152 H152 H 0 0 N N N 84.173 37.370 135.211 -1.666 -1.578 -1.396 H152 MFM 34 MFM H161 H161 H 0 0 N N N 84.818 35.729 136.880 -1.320 -1.907 1.037 H161 MFM 35 MFM H162 H162 H 0 0 N N N 83.170 34.999 136.864 -3.046 -2.298 1.229 H162 MFM 36 MFM HO3 HO3 H 0 1 N N N 85.552 34.064 133.881 -1.429 -5.568 0.853 HO3 MFM 37 # 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 MFM C4 C3 DOUB Y N 1 MFM C4 C5 SING Y N 2 MFM C4 H4 SING N N 3 MFM C3 C2 SING Y N 4 MFM C3 H3 SING N N 5 MFM C2 CL1 SING N N 6 MFM C2 C1 DOUB Y N 7 MFM C1 C6 SING Y N 8 MFM C1 H1 SING N N 9 MFM C6 C5 DOUB Y N 10 MFM C6 H6 SING N N 11 MFM C5 C7 SING N N 12 MFM C7 O1 SING Y N 13 MFM C7 C8 DOUB Y N 14 MFM O1 C10 SING Y N 15 MFM C8 C9 SING Y N 16 MFM C8 H8 SING N N 17 MFM C9 C10 DOUB Y N 18 MFM C9 H9 SING N N 19 MFM C10 C11 SING N N 20 MFM C11 C12 DOUB N E 21 MFM C11 H11 SING N N 22 MFM C12 C14 SING N N 23 MFM C12 S1 SING N N 24 MFM C14 O2 DOUB N N 25 MFM C14 N1 SING N N 26 MFM S1 C13 SING N N 27 MFM C13 S2 DOUB N N 28 MFM C13 N1 SING N N 29 MFM N1 C15 SING N N 30 MFM C15 C16 SING N N 31 MFM C15 H151 SING N N 32 MFM C15 H152 SING N N 33 MFM C16 C17 SING N N 34 MFM C16 H161 SING N N 35 MFM C16 H162 SING N N 36 MFM C17 O4 DOUB N N 37 MFM C17 O3 SING N N 38 MFM O3 HO3 SING N N 39 # 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 MFM SMILES ACDLabs 12.01 "S=C1S/C(C(=O)N1CCC(=O)O)=C/c3oc(c2ccc(Cl)cc2)cc3" MFM InChI InChI 1.03 "InChI=1S/C17H12ClNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9+" MFM InChIKey InChI 1.03 YZLFZFALAZYTCI-NTEUORMPSA-N MFM SMILES_CANONICAL CACTVS 3.370 "OC(=O)CCN1C(=S)SC(=C/c2oc(cc2)c3ccc(Cl)cc3)/C1=O" MFM SMILES CACTVS 3.370 "OC(=O)CCN1C(=S)SC(=Cc2oc(cc2)c3ccc(Cl)cc3)C1=O" MFM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1c2ccc(o2)/C=C/3\C(=O)N(C(=S)S3)CCC(=O)O)Cl" MFM SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1c2ccc(o2)C=C3C(=O)N(C(=S)S3)CCC(=O)O)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 MFM "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(5E)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid" MFM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MFM "Create component" 2005-06-15 RCSB MFM "Modify aromatic_flag" 2011-06-04 RCSB MFM "Modify descriptor" 2011-06-04 RCSB MFM "Other modification" 2011-09-26 RCSB #