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                    2008-10-14 
_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        ? 
_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 -1.179 -2.939 -0.507 S1   188 1  
188 S2   S2   S  0 1 N N N -12.301 11.951 68.777 3.484  -1.326 0.503  S2   188 2  
188 O1   O1   O  0 1 N N N -6.605  13.450 70.544 -1.468 1.604  -0.509 O1   188 3  
188 N1   N1   N  0 1 N N N -9.187  13.997 70.265 -0.384 -0.620 -0.120 N1   188 4  
188 N2   N2   N  0 1 N N R -9.776  11.465 69.421 1.715  0.531  0.979  N2   188 5  
188 C1   C1   C  0 1 Y N N -6.507  14.706 71.039 -2.644 0.932  -0.164 C1   188 6  
188 C2   C2   C  0 1 Y N N -5.194  15.176 71.437 -3.784 1.701  0.044  C2   188 7  
188 C3   C3   C  0 1 Y N N -5.002  16.470 71.956 -4.991 1.114  0.360  C3   188 8  
188 C4   C4   C  0 1 Y N N -6.096  17.335 72.100 -5.098 -0.260 0.473  C4   188 9  
188 C5   C5   C  0 1 Y N N -7.396  16.940 71.728 -3.980 -1.046 0.284  C5   188 10 
188 C6   C6   C  0 1 Y N N -7.609  15.593 71.181 -2.759 -0.459 -0.012 C6   188 11 
188 C12  C12  C  0 1 N N N -8.969  15.144 70.756 -1.540 -1.250 -0.201 C12  188 12 
188 C13  C13  C  0 1 N N N -11.489 14.777 70.389 0.658  -2.844 -0.495 C13  188 13 
188 C14  C14  C  0 1 N N R -10.549 13.778 69.789 0.861  -1.331 -0.333 C14  188 14 
188 C15  C15  C  0 1 N N R -10.902 12.275 69.912 1.725  -0.950 0.863  C15  188 15 
188 C16  C16  C  0 1 N N N -11.129 11.923 67.394 4.038  0.356  0.013  C16  188 16 
188 C17  C17  C  0 1 N N R -9.848  11.295 67.923 2.749  1.176  0.146  C17  188 17 
188 C18  C18  C  0 1 N N N -9.799  10.108 70.091 1.863  0.940  2.383  C18  188 18 
188 C19  C19  C  0 1 N N N -8.637  12.042 67.241 2.077  1.368  -1.193 C19  188 19 
188 O20  O20  O  0 1 N N N -8.738  12.417 66.048 2.456  0.933  -2.251 O20  188 20 
188 O21  O21  O  0 1 N N N -7.653  12.208 67.955 0.927  2.151  -0.969 O21  188 21 
188 FE3  FE3  FE 0 0 N N N -7.861  12.438 69.981 0.082  1.173  0.269  FE3  188 22 
188 H2   H2   H  0 1 N N N -4.309  14.525 71.341 -3.721 2.778  -0.043 H2   188 23 
188 H3   H3   H  0 1 N N N -3.994  16.806 72.250 -5.862 1.735  0.521  H3   188 24 
188 H4   H4   H  0 1 N N N -5.931  18.344 72.513 -6.049 -0.714 0.707  H4   188 25 
188 H5   H5   H  0 1 N N N -8.220  17.661 71.861 -4.056 -2.121 0.365  H5   188 26 
188 H131 1H13 H  0 0 N N N -12.356 15.040 69.739 1.066  -3.193 -1.434 H131 188 27 
188 H132 2H13 H  0 0 N N N -12.093 14.386 71.241 1.062  -3.382 0.353  H132 188 28 
188 H14  H14  H  0 1 N N N -10.654 13.985 68.698 1.330  -0.938 -1.249 H14  188 29 
188 H15  H15  H  0 1 N N N -11.137 12.026 70.973 1.394  -1.427 1.771  H15  188 30 
188 H161 1H16 H  0 0 N N N -10.970 12.925 66.930 4.385  0.357  -1.014 H161 188 31 
188 H162 2H16 H  0 0 N N N -11.529 11.412 66.487 4.795  0.722  0.695  H162 188 32 
188 H17  H17  H  0 1 N N N -9.819  10.205 67.691 2.989  2.157  0.573  H17  188 33 
188 H181 1H18 H  0 0 N N N -10.778 9.591  69.961 1.765  2.023  2.459  H181 188 34 
188 H182 2H18 H  0 0 N N N -8.946  9.494  69.719 1.090  0.463  2.985  H182 188 35 
188 H183 3H18 H  0 0 N N N -9.807  10.188 71.203 2.845  0.638  2.748  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                1.02b 
;InChI=1/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/fC14H14N2O3S2.Fe/h17h;/q-2;m/rC14H14FeN2O3S2/c1-17-10-7-22-13(17)9-6-21-12-8-4-2-3-5-11(8)19-15(17,16(9)12)20-14(10)18/h2-5,9-10,13H,6-7H2,1H3/t9-,10+,13-/m1/s1
;
188 InChIKey         InChI                1.02b ZSCWPMBACNZOHT-XDTOFQQKDF 
188 SMILES_CANONICAL CACTVS               3.341 CN12|[Fe]|34OC(=O)[C@@H]1CS[C@@H]2[C@H]5CSC(=N|35)c6ccccc6O4 
188 SMILES           CACTVS               3.341 CN12|[Fe]|34OC(=O)[CH]1CS[CH]2[CH]5CSC(=N|35)c6ccccc6O4 
188 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N@@]12[C@H]3CS[C@@H]1[C@H]4CSC5=[N]4[Fe]2(Oc6c5cccc6)OC3=O 
188 SMILES           "OpenEye OEToolkits" 1.5.0 C[N]12C3CSC1C4CSC5=[N]4[Fe]2(Oc6c5cccc6)OC3=O 
# 
