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 2020-06-17 _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 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" YOK InChI InChI 1.03 "InChI=1S/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+;" YOK InChIKey InChI 1.03 WYZUQFGBWINJOI-KVUHSHOZSA-L # _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+)" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YOK "Create component" 2005-03-09 RCSB YOK "Modify descriptor" 2011-06-04 RCSB YOK "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id YOK _pdbx_chem_comp_synonyms.name "SALOPHEN-10-PROPIONATE IRON CHELATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##