data_EFE
# 
_chem_comp.id                                    EFE 
_chem_comp.name                                  "ENANTIO-PYOCHELIN FE(III)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 Fe N2 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2011-02-16 
_chem_comp.pdbx_modified_date                    2011-12-02 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        378.248 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EFE 
_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        3QLB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
EFE C1   C1   C  0 1 Y N N 61.830 -14.448 -12.898 2.469  1.018  0.366  C1   EFE 1  
EFE N1   N1   N  1 1 N N S 62.464 -16.570 -10.852 0.428  -0.822 -0.243 N1   EFE 2  
EFE O1   O1   O  0 1 N N N 60.756 -15.243 -12.690 1.296  1.685  0.740  O1   EFE 3  
EFE S1   S1   S  0 1 N N N 64.945 -15.910 -10.659 1.367  -3.041 -0.257 S1   EFE 4  
EFE C2   C2   C  0 1 Y N N 61.671 -13.383 -13.765 3.579  1.867  0.424  C2   EFE 5  
EFE N2   N2   N  1 1 N N N 60.864 -17.910 -9.881  -1.662 0.621  1.002  N2   EFE 6  
EFE S2   S2   S  0 1 N N N 62.367 -19.621 -8.423  -3.461 -1.229 0.417  S2   EFE 7  
EFE C3   C3   C  0 1 Y N N 62.724 -12.519 -13.994 4.847  1.429  0.130  C3   EFE 8  
EFE FE3  FE3  FE 0 0 N N N 60.555 -16.371 -11.125 -0.105 0.994  -0.034 FE3  EFE 9  
EFE C4   C4   C  0 1 Y N N 63.932 -12.727 -13.351 5.056  0.109  -0.233 C4   EFE 10 
EFE C5   C5   C  0 1 Y N N 64.090 -13.793 -12.475 3.985  -0.748 -0.310 C5   EFE 11 
EFE C6   C6   C  0 1 Y N N 63.042 -14.668 -12.240 2.680  -0.317 -0.031 C6   EFE 12 
EFE C12  C12  C  0 1 N N N 63.320 -15.726 -11.311 1.612  -1.319 -0.221 C12  EFE 13 
EFE C13  C13  C  0 1 N N N 64.537 -17.496 -9.903  -0.459 -2.995 -0.034 C13  EFE 14 
EFE C14  C14  C  0 1 N N S 63.065 -17.711 -10.254 -0.821 -1.513 -0.166 C14  EFE 15 
EFE C15  C15  C  0 1 N N S 62.093 -17.952 -9.101  -1.725 -0.890 0.900  C15  EFE 16 
EFE C16  C16  C  0 1 N N N 61.387 -20.365 -9.745  -3.977 0.508  0.157  C16  EFE 17 
EFE C17  C17  C  0 1 N N S 60.527 -19.266 -10.410 -2.638 1.252  0.070  C17  EFE 18 
EFE C18  C18  C  0 1 N N N 59.731 -17.378 -9.113  -1.660 1.151  2.372  C18  EFE 19 
EFE C19  C19  C  0 1 N N N 60.985 -19.190 -11.804 -2.128 1.351  -1.337 C19  EFE 20 
EFE O20  O20  O  0 1 N N N 61.502 -20.227 -12.463 -2.836 1.129  -2.289 O20  EFE 21 
EFE O21  O21  O  0 1 N N N 60.863 -17.876 -12.342 -0.805 1.710  -1.482 O21  EFE 22 
EFE H2   H2   H  0 1 N N N 60.725 -13.227 -14.262 3.434  2.899  0.708  H2   EFE 23 
EFE H3   H3   H  0 1 N N N 62.606 -11.686 -14.671 5.681  2.114  0.181  H3   EFE 24 
EFE H4   H4   H  0 1 N N N 64.758 -12.055 -13.532 6.052  -0.243 -0.454 H4   EFE 25 
EFE H5   H5   H  0 1 N N N 65.035 -13.941 -11.974 4.152  -1.777 -0.592 H5   EFE 26 
EFE H13  H13  H  0 1 N N N 65.165 -18.304 -10.306 -0.952 -3.578 -0.812 H13  EFE 27 
EFE H13A H13A H  0 0 N N N 64.688 -17.469 -8.814  -0.732 -3.367 0.953  H13A EFE 28 
EFE H14  H14  H  0 1 N N N 63.174 -18.600 -10.892 -1.320 -1.382 -1.126 H14  EFE 29 
EFE H15  H15  H  0 1 N N N 62.147 -17.269 -8.241  -1.513 -1.339 1.871  H15  EFE 30 
EFE H16  H16  H  0 1 N N N 62.056 -20.815 -10.493 -4.536 0.610  -0.773 H16  EFE 31 
EFE H16A H16A H  0 0 N N N 60.733 -21.145 -9.327  -4.563 0.867  1.003  H16A EFE 32 
EFE H17  H17  H  0 1 N N N 59.466 -19.507 -10.250 -2.809 2.270  0.418  H17  EFE 33 
EFE H18  H18  H  0 1 N N N 59.550 -18.017 -8.236  -1.567 2.237  2.341  H18  EFE 34 
EFE H18A H18A H  0 0 N N N 59.962 -16.355 -8.780  -2.592 0.880  2.867  H18A EFE 35 
EFE H18B H18B H  0 0 N N N 58.833 -17.364 -9.748  -0.820 0.730  2.923  H18B EFE 36 
# 
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 
EFE C1  O1   SING N N 1  
EFE C1  C2   DOUB Y N 2  
EFE C1  C6   SING Y N 3  
EFE N1  FE3  SING N N 4  
EFE N1  C12  DOUB N N 5  
EFE N1  C14  SING N N 6  
EFE O1  FE3  SING N N 7  
EFE S1  C12  SING N N 8  
EFE S1  C13  SING N N 9  
EFE C2  C3   SING Y N 10 
EFE N2  FE3  SING N N 11 
EFE N2  C15  SING N N 12 
EFE N2  C17  SING N N 13 
EFE N2  C18  SING N N 14 
EFE S2  C15  SING N N 15 
EFE S2  C16  SING N N 16 
EFE C3  C4   DOUB N N 17 
EFE FE3 O21  SING Y N 18 
EFE C4  C5   SING N N 19 
EFE C5  C6   DOUB N N 20 
EFE C6  C12  SING Y N 21 
EFE C13 C14  SING N N 22 
EFE C14 C15  SING Y N 23 
EFE C16 C17  SING N N 24 
EFE C17 C19  SING N N 25 
EFE C19 O20  DOUB N N 26 
EFE C19 O21  SING N N 27 
EFE C2  H2   SING N N 28 
EFE C3  H3   SING N N 29 
EFE C4  H4   SING N N 30 
EFE C5  H5   SING N N 31 
EFE C13 H13  SING N N 32 
EFE C13 H13A SING N N 33 
EFE C14 H14  SING N N 34 
EFE C15 H15  SING N N 35 
EFE C16 H16  SING N N 36 
EFE C16 H16A SING N N 37 
EFE C17 H17  SING N N 38 
EFE C18 H18  SING N N 39 
EFE C18 H18A SING N N 40 
EFE C18 H18B SING N N 41 
# 
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 
EFE SMILES           ACDLabs              12.01 "O=C4O[Fe]35Oc1c(cccc1)C=2SCC([N+]=23)C6SCC4[N+]56C"                                                                                                         
EFE InChI            InChI                1.02  "InChI=1S/C14H16N2O3S2.Fe/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17;/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19);/q;+4/p-2/t9-,10+,13-;/m0./s1" 
EFE InChIKey         InChI                1.02  CWTAFCSYRCPPIK-XBIQSCFXSA-L                                                                                                                                  
EFE SMILES_CANONICAL CACTVS               3.370 "CN1|2[C@@H]3CS[C@H]1[C@@H]4CSC5=[N@@+]4[Fe]|2(OC3=O)Oc6ccccc56"                                                                                             
EFE SMILES           CACTVS               3.370 "CN1|2[CH]3CS[CH]1[CH]4CSC5=[N+]4[Fe]|2(OC3=O)Oc6ccccc56"                                                                                                    
EFE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[N@+]12[C@@H]3CS[C@H]1[C@@H]4CSC5=[N+]4[Fe@]2(Oc6c5cccc6)OC3=O"                                                                                            
EFE SMILES           "OpenEye OEToolkits" 1.7.0 "C[N+]12C3CSC1C4CSC5=[N+]4[Fe]2(Oc6c5cccc6)OC3=O"                                                                                                            
# 
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 
EFE "SYSTEMATIC NAME" ACDLabs 12.01 "[(2S,3S,4S)-2-{(4S)-2-[2-(hydroxy-kappaO)phenyl]-4,5-dihydro-1,3-thiazol-4-yl-kappaN}-3-methyl-1,3-thiazolidine-4-carboxylato(2-)-kappa~2~N,O]iron(2+)" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EFE "Create component" 2011-02-16 PDBJ 
# 
