data_YOK
# 
_chem_comp.id                                    YOK 
_chem_comp.name                                  "[[2,2'-[4-CARBOXYETHYL-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H18 Fe N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "SALOPHEN-10-PROPIONATE IRON CHELATE" 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2005-03-09 
_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                        442.245 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YOK 
_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        1WZD 
_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 
YOK O1A  O1A  O  0 1 N N N -24.489 29.309 4.016  7.740  -0.575 -1.567 O1A  YOK 1  
YOK CGA  CGA  C  0 1 N N N -24.299 29.340 2.730  6.952  -0.635 -0.482 CGA  YOK 2  
YOK O2A  O2A  O  0 1 N N N -25.238 29.699 2.007  7.435  -0.536 0.621  O2A  YOK 3  
YOK CBA  CBA  C  0 1 N N N -23.026 28.957 2.224  5.465  -0.825 -0.640 CBA  YOK 4  
YOK CAA  CAA  C  0 1 N N N -22.047 28.551 3.373  4.806  -0.858 0.740  CAA  YOK 5  
YOK CC5  CC5  C  0 1 Y N N -20.708 28.202 2.776  3.319  -1.049 0.582  CC5  YOK 6  
YOK CC4  CC4  C  0 1 Y N N -20.131 26.953 3.155  2.786  -2.327 0.552  CC4  YOK 7  
YOK CC3  CC3  C  0 1 Y N N -18.872 26.604 2.631  1.431  -2.507 0.408  CC3  YOK 8  
YOK CC2  CC2  C  0 1 Y N N -18.246 27.507 1.742  0.570  -1.393 0.290  CC2  YOK 9  
YOK NB   NB   N  1 1 N N N -16.967 27.202 1.220  -0.792 -1.473 0.144  NB   YOK 10 
YOK FE   FE   FE 0 0 N N R -15.912 29.059 0.760  -1.532 0.237  0.026  FE   YOK 11 
YOK OB   OB   O  0 1 N N N -14.278 27.979 0.714  -3.221 -0.288 -0.157 OB   YOK 12 
YOK CB2  CB2  C  0 1 Y N N -14.059 26.655 0.539  -3.716 -1.523 -0.176 CB2  YOK 13 
YOK CB1  CB1  C  0 1 Y N N -15.126 25.682 0.670  -2.924 -2.668 -0.062 CB1  YOK 14 
YOK CB6  CB6  C  0 1 Y N N -14.825 24.325 0.467  -3.520 -3.938 -0.092 CB6  YOK 15 
YOK CB5  CB5  C  0 1 Y N N -13.534 23.937 0.121  -4.883 -4.060 -0.232 CB5  YOK 16 
YOK CB4  CB4  C  0 1 Y N N -12.506 24.884 -0.014 -5.671 -2.926 -0.343 CB4  YOK 17 
YOK CB3  CB3  C  0 1 Y N N -12.747 26.260 0.188  -5.098 -1.673 -0.316 CB3  YOK 18 
YOK CB   CB   C  0 1 N N N -16.460 26.033 1.013  -1.477 -2.574 0.091  CB   YOK 19 
YOK OA   OA   O  0 1 N N N -15.908 29.476 -1.100 -2.350 1.811  -0.104 OA   YOK 20 
YOK CA2  CA2  C  0 1 Y N N -16.450 30.518 -1.787 -1.824 3.032  -0.064 CA2  YOK 21 
YOK CA3  CA3  C  0 1 Y N N -15.701 31.140 -2.837 -2.689 4.123  -0.179 CA3  YOK 22 
YOK CA4  CA4  C  0 1 Y N N -16.299 32.238 -3.512 -2.204 5.413  -0.145 CA4  YOK 23 
YOK CA5  CA5  C  0 1 Y N N -17.591 32.718 -3.164 -0.847 5.648  0.004  CA5  YOK 24 
YOK CA6  CA6  C  0 1 Y N N -18.329 32.079 -2.116 0.025  4.590  0.119  CA6  YOK 25 
YOK CA1  CA1  C  0 1 Y N N -17.769 30.976 -1.400 -0.456 3.272  0.085  CA1  YOK 26 
YOK CA   CA   C  0 1 N N N -18.492 30.320 -0.350 0.496  2.174  0.209  CA   YOK 27 
YOK NA   NA   N  1 1 N N N -17.990 29.466 0.500  0.200  0.910  0.202  NA   YOK 28 
YOK CC1  CC1  C  0 1 Y N N -18.831 28.742 1.381  1.101  -0.118 0.321  CC1  YOK 29 
YOK CC6  CC6  C  0 1 Y N N -20.083 29.109 1.908  2.497  0.047  0.470  CC6  YOK 30 
YOK H1A  H1A  H  0 1 N N N -25.377 29.585 4.212  8.694  -0.453 -1.466 H1A  YOK 31 
YOK HBA1 1HBA H  0 0 N N N -22.594 29.817 1.691  5.053  0.001  -1.220 HBA1 YOK 32 
YOK HBA2 2HBA H  0 0 N N N -23.157 28.097 1.551  5.272  -1.765 -1.157 HBA2 YOK 33 
YOK HAA1 1HAA H  0 0 N N N -22.450 27.683 3.915  5.219  -1.684 1.320  HAA1 YOK 34 
YOK HAA2 2HAA H  0 0 N N N -21.931 29.391 4.074  4.999  0.081  1.258  HAA2 YOK 35 
YOK HC4  HC4  H  0 1 N N N -20.650 26.289 3.830  3.436  -3.185 0.642  HC4  YOK 36 
YOK HC3  HC3  H  0 1 N N N -18.398 25.672 2.901  1.021  -3.508 0.385  HC3  YOK 37 
YOK HB6  HB6  H  0 1 N N N -15.599 23.580 0.580  -2.905 -4.823 -0.006 HB6  YOK 38 
YOK HB5  HB5  H  0 1 N N N -13.320 22.892 -0.046 -5.338 -5.039 -0.254 HB5  YOK 39 
YOK HB4  HB4  H  0 1 N N N -11.512 24.553 -0.277 -6.742 -3.024 -0.451 HB4  YOK 40 
YOK HB3  HB3  H  0 1 N N N -11.956 26.987 0.078  -5.725 -0.796 -0.404 HB3  YOK 41 
YOK HB   HB   H  0 1 N N N -17.146 25.205 1.115  -0.919 -3.509 0.170  HB   YOK 42 
YOK HA3  HA3  H  0 1 N N N -14.716 30.787 -3.106 -3.750 3.954  -0.296 HA3  YOK 43 
YOK HA4  HA4  H  0 1 N N N -15.757 32.721 -4.311 -2.887 6.245  -0.235 HA4  YOK 44 
YOK HA5  HA5  H  0 1 N N N -18.015 33.562 -3.688 -0.473 6.661  0.030  HA5  YOK 45 
YOK HA6  HA6  H  0 1 N N N -19.318 32.434 -1.864 1.083  4.774  0.235  HA6  YOK 46 
YOK HA   HA   H  0 1 N N N -19.542 30.552 -0.254 1.551  2.434  0.318  HA   YOK 47 
YOK HC6  HC6  H  0 1 N N N -20.544 30.052 1.654  2.921  1.041  0.494  HC6  YOK 48 
# 
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 
YOK O1A CGA  SING N N 1  
YOK O1A H1A  SING N N 2  
YOK CGA O2A  DOUB N N 3  
YOK CGA CBA  SING N N 4  
YOK CBA CAA  SING N N 5  
YOK CBA HBA1 SING N N 6  
YOK CBA HBA2 SING N N 7  
YOK CAA CC5  SING N N 8  
YOK CAA HAA1 SING N N 9  
YOK CAA HAA2 SING N N 10 
YOK CC5 CC4  DOUB Y N 11 
YOK CC5 CC6  SING Y N 12 
YOK CC4 CC3  SING Y N 13 
YOK CC4 HC4  SING N N 14 
YOK CC3 CC2  DOUB Y N 15 
YOK CC3 HC3  SING N N 16 
YOK CC2 NB   SING N N 17 
YOK CC2 CC1  SING Y N 18 
YOK NB  FE   SING N N 19 
YOK NB  CB   DOUB N N 20 
YOK FE  OB   SING N N 21 
YOK FE  OA   SING N N 22 
YOK FE  NA   SING N N 23 
YOK OB  CB2  SING N N 24 
YOK CB2 CB1  SING Y N 25 
YOK CB2 CB3  DOUB Y N 26 
YOK CB1 CB6  DOUB Y N 27 
YOK CB1 CB   SING N N 28 
YOK CB6 CB5  SING Y N 29 
YOK CB6 HB6  SING N N 30 
YOK CB5 CB4  DOUB Y N 31 
YOK CB5 HB5  SING N N 32 
YOK CB4 CB3  SING Y N 33 
YOK CB4 HB4  SING N N 34 
YOK CB3 HB3  SING N N 35 
YOK CB  HB   SING N N 36 
YOK OA  CA2  SING N N 37 
YOK CA2 CA3  DOUB Y N 38 
YOK CA2 CA1  SING Y N 39 
YOK CA3 CA4  SING Y N 40 
YOK CA3 HA3  SING N N 41 
YOK CA4 CA5  DOUB Y N 42 
YOK CA4 HA4  SING N N 43 
YOK CA5 CA6  SING Y N 44 
YOK CA5 HA5  SING N N 45 
YOK CA6 CA1  DOUB Y N 46 
YOK CA6 HA6  SING N N 47 
YOK CA1 CA   SING N N 48 
YOK CA  NA   DOUB N N 49 
YOK CA  HA   SING N N 50 
YOK NA  CC1  SING N N 51 
YOK CC1 CC6  DOUB Y N 52 
YOK CC6 HC6  SING N N 53 
# 
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 
YOK SMILES           ACDLabs              10.04 O=C(O)CCc6cc1c([N+]4=Cc5ccccc5O[Fe]24Oc3c(C=[N+]12)cccc3)cc6 
YOK InChI            InChI                1.02b 
;InChI=1/C23H20N2O4.Fe/c26-21-7-3-1-5-17(21)14-24-19-11-9-16(10-12-23(28)29)13-20(19)25-15-18-6-2-4-8-22(18)27;/h1-9,11,13-15,26-27H,10,12H2,(H,28,29);/q;+4/p-2/b24-14+,25-15+;/fC23H18N2O4.Fe/h26-27h,28H;/q-2;m/rC23H17FeN2O4/c27-23(28)12-10-16-9-11-19-20(13-16)26-15-18-6-2-4-8-22(18)30-24(26)25(19)14-17-5-1-3-7-21(17)29-24/h1-9,11,13-15H,10,12H2/q+1/p+1/fC23H18FeN2O4/h27H/q+2
;
YOK InChIKey         InChI                1.02b WYZUQFGBWINJOI-SBTCMIRQDO 
YOK SMILES_CANONICAL CACTVS               3.341 OC(=O)CCc1ccc2c(c1)[N+]3=Cc4ccccc4O[Fe]35Oc6ccccc6C=[N+]25 
YOK SMILES           CACTVS               3.341 OC(=O)CCc1ccc2c(c1)[N+]3=Cc4ccccc4O[Fe]35Oc6ccccc6C=[N+]25 
YOK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)C=[N+]3c4ccc(cc4[N+]5=Cc6ccccc6O[Fe@]35O2)CCC(=O)O 
YOK SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)C=[N+]3c4ccc(cc4[N+]5=Cc6ccccc6O[Fe]35O2)CCC(=O)O 
# 
_pdbx_chem_comp_identifier.comp_id           YOK 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        {3-[3,4-bis({[2-(hydroxy-kappaO)phenyl]methylidene}amino-kappaN)phenyl]propanoato(2-)}iron(2+) 
# 
