data_188 # _chem_comp.id 188 _chem_comp.name "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 0 _chem_comp.pdbx_initial_date 2004-10-13 _chem_comp.pdbx_modified_date 2023-09-23 _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 188 _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 1XKW _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 188 S1 S1 S 0 1 N N N -10.414 16.188 70.815 -10.414 16.188 70.815 S1 188 1 188 S2 S2 S 0 1 N N N -12.301 11.951 68.777 -12.301 11.951 68.777 S2 188 2 188 O1 O1 O 0 1 N N N -6.605 13.450 70.544 -6.605 13.450 70.544 O1 188 3 188 N1 N1 N 0 1 N N N -9.187 13.997 70.265 -9.187 13.997 70.265 N1 188 4 188 N2 N2 N 0 1 N N N -9.776 11.465 69.421 -9.776 11.465 69.421 N2 188 5 188 C1 C1 C 0 1 Y N N -6.507 14.706 71.039 -6.507 14.706 71.039 C1 188 6 188 C2 C2 C 0 1 Y N N -5.194 15.176 71.437 -5.194 15.176 71.437 C2 188 7 188 C3 C3 C 0 1 Y N N -5.002 16.470 71.956 -5.002 16.470 71.956 C3 188 8 188 C4 C4 C 0 1 Y N N -6.096 17.335 72.100 -6.096 17.335 72.100 C4 188 9 188 C5 C5 C 0 1 Y N N -7.396 16.940 71.728 -7.396 16.940 71.728 C5 188 10 188 C6 C6 C 0 1 Y N N -7.609 15.593 71.181 -7.609 15.593 71.181 C6 188 11 188 C12 C12 C 0 1 N N N -8.969 15.144 70.756 -8.969 15.144 70.756 C12 188 12 188 C13 C13 C 0 1 N N N -11.489 14.777 70.389 -11.489 14.777 70.389 C13 188 13 188 C14 C14 C 0 1 N N R -10.549 13.778 69.789 -10.549 13.778 69.789 C14 188 14 188 C15 C15 C 0 1 N N R -10.902 12.275 69.912 -10.902 12.275 69.912 C15 188 15 188 C16 C16 C 0 1 N N N -11.129 11.923 67.394 -11.129 11.923 67.394 C16 188 16 188 C17 C17 C 0 1 N N R -9.848 11.295 67.923 -9.848 11.295 67.923 C17 188 17 188 C18 C18 C 0 1 N N N -9.799 10.108 70.091 -9.799 10.108 70.091 C18 188 18 188 C19 C19 C 0 1 N N N -8.637 12.042 67.241 -8.637 12.042 67.241 C19 188 19 188 O20 O20 O 0 1 N N N -8.738 12.417 66.048 -8.738 12.417 66.048 O20 188 20 188 O21 O21 O 0 1 N N N -7.653 12.208 67.955 -7.653 12.208 67.955 O21 188 21 188 FE3 FE3 FE 0 0 N N N -7.861 12.438 69.981 -7.861 12.438 69.981 FE3 188 22 188 H2 H2 H 0 1 N N N -4.344 14.518 71.333 -4.344 14.518 71.333 H2 188 23 188 H3 H3 H 0 1 N N N -4.013 16.796 72.243 -4.013 16.796 72.243 H3 188 24 188 H4 H4 H 0 1 N N N -5.939 18.324 72.504 -5.939 18.324 72.504 H4 188 25 188 H5 H5 H 0 1 N N N -8.227 17.620 71.844 -8.227 17.620 71.844 H5 188 26 188 H131 H131 H 0 0 N N N -11.973 14.368 71.288 -11.973 14.368 71.288 H131 188 27 188 H132 H132 H 0 0 N N N -12.258 15.076 69.662 -12.258 15.076 69.662 H132 188 28 188 H14 H14 H 0 1 N N N -10.536 13.987 68.709 -10.536 13.987 68.709 H14 188 29 188 H15 H15 H 0 1 N N N -11.214 12.008 70.933 -11.214 12.009 70.933 H15 188 30 188 H161 H161 H 0 0 N N N -11.533 11.322 66.566 -11.533 11.322 66.566 H161 188 31 188 H162 H162 H 0 0 N N N -10.933 12.946 67.042 -10.933 12.946 67.042 H162 188 32 188 H17 H17 H 0 1 N N N -9.813 10.228 67.659 -9.813 10.228 67.659 H17 188 33 188 H181 H181 H 0 0 N N N -8.957 9.503 69.724 -8.957 9.503 69.724 H181 188 34 188 H182 H182 H 0 0 N N N -9.711 10.235 71.180 -9.711 10.235 71.180 H182 188 35 188 H183 H183 H 0 0 N N N -10.746 9.599 69.857 -10.746 9.599 69.856 H183 188 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 188 S1 C12 SING N N 1 188 S1 C13 SING N N 2 188 S2 C15 SING N N 3 188 S2 C16 SING N N 4 188 O1 C1 SING N N 5 188 O1 FE3 SING N N 6 188 N1 C12 DOUB N N 7 188 N1 C14 SING N N 8 188 N1 FE3 SING N N 9 188 N2 C15 SING N N 10 188 N2 C17 SING N N 11 188 N2 C18 SING N N 12 188 N2 FE3 SING N N 13 188 C1 C2 DOUB Y N 14 188 C1 C6 SING Y N 15 188 C2 C3 SING Y N 16 188 C2 H2 SING N N 17 188 C3 C4 DOUB Y N 18 188 C3 H3 SING N N 19 188 C4 C5 SING Y N 20 188 C4 H4 SING N N 21 188 C5 C6 DOUB Y N 22 188 C5 H5 SING N N 23 188 C6 C12 SING N N 24 188 C13 C14 SING N N 25 188 C13 H131 SING N N 26 188 C13 H132 SING N N 27 188 C14 C15 SING N N 28 188 C14 H14 SING N N 29 188 C15 H15 SING N N 30 188 C16 C17 SING N N 31 188 C16 H161 SING N N 32 188 C16 H162 SING N N 33 188 C17 C19 SING N N 34 188 C17 H17 SING N N 35 188 C18 H181 SING N N 36 188 C18 H182 SING N N 37 188 C18 H183 SING N N 38 188 C19 O20 DOUB N N 39 188 C19 O21 SING N N 40 188 O21 FE3 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 188 InChI InChI 1.06 "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;+2/p-2/t9-,10+,13-;/m1./s1" 188 InChIKey InChI 1.06 ZSCWPMBACNZOHT-CLNWDJMDSA-L 188 SMILES_CANONICAL CACTVS 3.385 "CN1[C@H]2CS[C@@H]1[C@H]3CSC(=N3)c4ccccc4O[Fe]OC2=O" 188 SMILES CACTVS 3.385 "CN1[CH]2CS[CH]1[CH]3CSC(=N3)c4ccccc4O[Fe]OC2=O" 188 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[N@@]12[C@H]3CS[C@@H]1[C@H]4CSC5=[N]4[Fe]2(Oc6c5cccc6)OC3=O" 188 SMILES "OpenEye OEToolkits" 2.0.7 "C[N]12C3CSC1C4CSC5=[N]4[Fe]2(Oc6c5cccc6)OC3=O" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 188 "Create component" 2004-10-13 RCSB 188 "Modify descriptor" 2023-09-23 RCSB #