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                    2008-10-14 
_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        ? 
_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 -5.027 0.922  -0.932 C4   MFM 1  
MFM C3   C3   C  0 1 Y N N 86.944 45.862 140.011 -6.075 0.027  -0.987 C3   MFM 2  
MFM C2   C2   C  0 1 Y N N 88.246 45.756 140.490 -6.065 -1.104 -0.188 C2   MFM 3  
MFM CL1  CL1  CL 0 0 N N N 89.148 47.193 140.833 -7.391 -2.223 -0.259 CL1  MFM 4  
MFM C1   C1   C  0 1 Y N N 88.817 44.502 140.681 -5.003 -1.346 0.667  C1   MFM 5  
MFM C6   C6   C  0 1 Y N N 88.082 43.357 140.388 -3.947 -0.462 0.728  C6   MFM 6  
MFM C5   C5   C  0 1 Y N N 86.780 43.457 139.903 -3.950 0.681  -0.075 C5   MFM 7  
MFM C7   C7   C  0 1 Y N N 86.078 42.323 139.516 -2.824 1.632  -0.015 C7   MFM 8  
MFM O1   O1   O  0 1 Y N N 84.731 42.176 139.689 -1.523 1.302  0.085  O1   MFM 9  
MFM C8   C8   C  0 1 Y N N 86.547 41.252 138.878 -2.929 2.994  -0.052 C8   MFM 10 
MFM C9   C9   C  0 1 Y N N 85.532 40.441 138.601 -1.634 3.510  0.035  C9   MFM 11 
MFM C10  C10  C  0 1 Y N N 84.420 40.989 139.089 -0.777 2.426  0.115  C10  MFM 12 
MFM C11  C11  C  0 1 N N N 83.150 40.420 139.079 0.629  2.486  0.215  C11  MFM 13 
MFM C12  C12  C  0 1 N N N 82.806 39.230 138.446 1.358  1.334  0.292  C12  MFM 14 
MFM C14  C14  C  0 1 N N N 83.489 38.566 137.422 2.771  1.158  0.402  C14  MFM 15 
MFM O2   O2   O  0 1 N N N 84.637 38.853 137.089 3.521  2.116  0.438  O2   MFM 16 
MFM S1   S1   S  0 1 N N N 81.237 38.540 138.491 0.802  -0.365 0.289  S1   MFM 17 
MFM C13  C13  C  0 1 N N N 81.544 37.439 137.214 2.406  -1.140 0.421  C13  MFM 18 
MFM S2   S2   S  0 1 N N N 80.418 36.243 136.603 2.790  -2.807 0.485  S2   MFM 19 
MFM N1   N1   N  0 1 N N N 82.796 37.617 136.788 3.240  -0.077 0.458  N1   MFM 20 
MFM C15  C15  C  0 1 N N N 83.368 36.803 135.702 4.684  -0.296 0.567  C15  MFM 21 
MFM C16  C16  C  0 1 N N N 83.941 35.497 136.258 5.291  -0.403 -0.833 C16  MFM 22 
MFM C17  C17  C  0 1 N N N 84.368 34.558 135.129 6.777  -0.628 -0.721 C17  MFM 23 
MFM O4   O4   O  0 1 N N N 83.654 33.614 134.801 7.297  -0.696 0.368  O4   MFM 24 
MFM O3   O3   O  0 1 N N N 85.438 34.735 134.544 7.522  -0.753 -1.830 O3   MFM 25 
MFM H4   H4   H  0 1 N N N 85.178 44.800 139.343 -5.036 1.804  -1.556 H4   MFM 26 
MFM H3   H3   H  0 1 N N N 86.491 46.856 139.861 -6.906 0.211  -1.652 H3   MFM 27 
MFM H1   H1   H  0 1 N N N 89.848 44.415 141.063 -5.002 -2.230 1.288  H1   MFM 28 
MFM H6   H6   H  0 1 N N N 88.534 42.362 140.541 -3.120 -0.652 1.395  H6   MFM 29 
MFM H8   H8   H  0 1 N N N 87.603 41.066 138.621 -3.843 3.565  -0.130 H8   MFM 30 
MFM H9   H9   H  0 1 N N N 85.600 39.481 138.061 -1.354 4.553  0.035  H9   MFM 31 
MFM H11  H11  H  0 1 N N N 82.350 40.956 139.617 1.129  3.443  0.230  H11  MFM 32 
MFM H151 1H15 H  0 0 N N N 82.628 36.618 134.888 4.871  -1.219 1.116  H151 MFM 33 
MFM H152 2H15 H  0 0 N N N 84.125 37.370 135.112 5.139  0.541  1.097  H152 MFM 34 
MFM H161 1H16 H  0 0 N N N 84.775 35.686 136.972 5.104  0.520  -1.382 H161 MFM 35 
MFM H162 2H16 H  0 0 N N N 83.228 35.000 136.957 4.836  -1.239 -1.363 H162 MFM 36 
MFM HO3  HO3  H  0 1 N N N 85.703 34.151 133.842 8.476  -0.898 -1.758 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              10.04 S=C1S/C(C(=O)N1CCC(=O)O)=C/c3oc(c2ccc(Cl)cc2)cc3                                                                                        
MFM InChI            InChI                1.02b InChI=1/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+/f/h20H 
MFM InChIKey         InChI                1.02b YZLFZFALAZYTCI-PEFXURBKDZ                                                                                                               
MFM SMILES_CANONICAL CACTVS               3.341 OC(=O)CCN1C(=S)SC(=C/c2oc(cc2)c3ccc(Cl)cc3)/C1=O                                                                                        
MFM SMILES           CACTVS               3.341 OC(=O)CCN1C(=S)SC(=Cc2oc(cc2)c3ccc(Cl)cc3)C1=O                                                                                          
MFM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1c2ccc(o2)C=C3C(=O)N(C(=S)S3)CCC(=O)O)Cl                                                                                        
MFM SMILES           "OpenEye OEToolkits" 1.5.0 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              10.04 "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" 1.5.0 "3-[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid" 
# 
