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 #