data_YOM # _chem_comp.id YOM _chem_comp.name "2,2'-[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 "C20 H14 Fe N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "SALOPHEN IRON CHELATE" _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2005-03-15 _chem_comp.pdbx_modified_date 2021-03-01 _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 370.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YOM _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 ? _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 YOM CA4 CA4 C 0 1 Y N N -6.329 15.407 33.574 -4.513 -2.898 -0.009 CA4 YOM 1 YOM CA5 CA5 C 0 1 Y N N -6.900 15.768 34.817 -5.256 -1.729 -0.011 CA5 YOM 2 YOM CA6 CA6 C 0 1 Y N N -6.418 15.131 36.002 -4.618 -0.510 -0.007 CA6 YOM 3 YOM CA1 CA1 C 0 1 Y N N -5.389 14.162 35.924 -3.216 -0.446 -0.001 CA1 YOM 4 YOM CA CA C 0 1 N N N -4.954 13.551 37.150 -2.572 0.862 -0.001 CA YOM 5 YOM NA NA N 1 1 N N N -3.903 12.806 37.324 -1.291 1.075 0.002 NA YOM 6 YOM CC1 CC1 C 0 1 Y N N -3.793 12.152 38.589 -0.692 2.309 0.001 CC1 YOM 7 YOM CC6 CC6 C 0 1 Y N N -4.351 12.495 39.847 -1.388 3.539 -0.001 CC6 YOM 8 YOM CA3 CA3 C 0 1 Y N N -5.288 14.454 33.428 -3.136 -2.849 -0.002 CA3 YOM 9 YOM CA2 CA2 C 0 1 Y N N -4.816 13.828 34.625 -2.465 -1.624 0.003 CA2 YOM 10 YOM OA OA O 0 1 N N N -3.830 12.902 34.515 -1.135 -1.641 0.010 OA YOM 11 YOM FE FE FE 0 0 N N N -2.388 12.451 35.977 0.001 -0.273 0.009 FE YOM 12 YOM NB NB N 1 1 N N N -2.444 10.684 37.301 1.291 1.077 0.002 NB YOM 13 YOM CC2 CC2 C 0 1 Y N N -2.983 10.977 38.516 0.689 2.310 0.001 CC2 YOM 14 YOM CC3 CC3 C 0 1 Y N N -2.729 10.121 39.657 1.381 3.543 -0.002 CC3 YOM 15 YOM CC4 CC4 C 0 1 Y N N -3.291 10.468 40.907 0.687 4.730 -0.003 CC4 YOM 16 YOM CC5 CC5 C 0 1 Y N N -4.104 11.652 40.974 -0.699 4.728 -0.003 CC5 YOM 17 YOM OB OB O 0 1 N N N -1.159 11.413 34.766 1.138 -1.641 0.009 OB YOM 18 YOM CB2 CB2 C 0 1 Y N N -1.135 10.052 34.581 2.468 -1.622 0.003 CB2 YOM 19 YOM CB1 CB1 C 0 1 Y N N -1.761 9.086 35.515 3.217 -0.443 -0.003 CB1 YOM 20 YOM CB CB C 0 1 N N N -2.419 9.515 36.714 2.571 0.865 -0.001 CB YOM 21 YOM CB6 CB6 C 0 1 Y N N -1.658 7.713 35.166 4.619 -0.504 -0.012 CB6 YOM 22 YOM CB5 CB5 C 0 1 Y N N -1.002 7.277 34.006 5.259 -1.722 -0.012 CB5 YOM 23 YOM CB4 CB4 C 0 1 Y N N -0.407 8.193 33.095 4.518 -2.892 -0.005 CB4 YOM 24 YOM CB3 CB3 C 0 1 Y N N -0.480 9.579 33.395 3.141 -2.846 0.002 CB3 YOM 25 YOM HA4 HA4 H 0 1 N N N -6.708 15.885 32.683 -5.016 -3.855 -0.014 HA4 YOM 26 YOM HA5 HA5 H 0 1 N N N -7.684 16.509 34.869 -6.335 -1.774 -0.017 HA5 YOM 27 YOM HA6 HA6 H 0 1 N N N -6.841 15.390 36.961 -5.198 0.402 -0.008 HA6 YOM 28 YOM HA HA H 0 1 N N N -5.567 13.730 38.021 -3.219 1.741 -0.004 HA YOM 29 YOM HC6 HC6 H 0 1 N N N -4.956 13.384 39.952 -2.469 3.545 -0.001 HC6 YOM 30 YOM HA3 HA3 H 0 1 N N N -4.872 14.213 32.461 -2.568 -3.770 0.000 HA3 YOM 31 YOM HC3 HC3 H 0 1 N N N -2.121 9.234 39.555 2.461 3.553 -0.002 HC3 YOM 32 YOM HC4 HC4 H 0 1 N N N -3.115 9.863 41.784 1.225 5.667 -0.005 HC4 YOM 33 YOM HC5 HC5 H 0 1 N N N -4.549 11.917 41.922 -1.239 5.664 -0.004 HC5 YOM 34 YOM HB HB H 0 1 N N N -2.988 8.746 37.216 3.218 1.744 -0.004 HB YOM 35 YOM HB6 HB6 H 0 1 N N N -2.102 6.977 35.819 5.197 0.409 -0.017 HB6 YOM 36 YOM HB5 HB5 H 0 1 N N N -0.947 6.218 33.799 6.338 -1.765 -0.018 HB5 YOM 37 YOM HB4 HB4 H 0 1 N N N 0.087 7.844 32.200 5.023 -3.848 -0.005 HB4 YOM 38 YOM HB3 HB3 H 0 1 N N N -0.034 10.291 32.717 2.575 -3.767 0.008 HB3 YOM 39 # # 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 YOM CA4 CA5 SING Y N 1 YOM CA4 CA3 DOUB Y N 2 YOM CA4 HA4 SING N N 3 YOM CA5 CA6 DOUB Y N 4 YOM CA5 HA5 SING N N 5 YOM CA6 CA1 SING Y N 6 YOM CA6 HA6 SING N N 7 YOM CA1 CA SING N N 8 YOM CA1 CA2 DOUB Y N 9 YOM CA NA DOUB N N 10 YOM CA HA SING N N 11 YOM NA CC1 SING N N 12 YOM NA FE SING N N 13 YOM CC1 CC6 DOUB Y N 14 YOM CC1 CC2 SING Y N 15 YOM CC6 CC5 SING Y N 16 YOM CC6 HC6 SING N N 17 YOM CA3 CA2 SING Y N 18 YOM CA3 HA3 SING N N 19 YOM CA2 OA SING N N 20 YOM OA FE SING N N 21 YOM FE NB SING N N 22 YOM FE OB SING N N 23 YOM NB CC2 SING N N 24 YOM NB CB DOUB N N 25 YOM CC2 CC3 DOUB Y N 26 YOM CC3 CC4 SING Y N 27 YOM CC3 HC3 SING N N 28 YOM CC4 CC5 DOUB Y N 29 YOM CC4 HC4 SING N N 30 YOM CC5 HC5 SING N N 31 YOM OB CB2 SING N N 32 YOM CB2 CB1 SING Y N 33 YOM CB2 CB3 DOUB Y N 34 YOM CB1 CB SING N N 35 YOM CB1 CB6 DOUB Y N 36 YOM CB HB SING N N 37 YOM CB6 CB5 SING Y N 38 YOM CB6 HB6 SING N N 39 YOM CB5 CB4 DOUB Y N 40 YOM CB5 HB5 SING N N 41 YOM CB4 CB3 SING Y N 42 YOM CB4 HB4 SING N N 43 YOM CB3 HB3 SING N N 44 # # 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 YOM SMILES ACDLabs 10.04 "O1c6c(C=[N+]2c5c([N+]3=Cc4ccccc4O[Fe]123)cccc5)cccc6" YOM SMILES_CANONICAL CACTVS 3.341 O1c2ccccc2C=[N+]3c4ccccc4[N+]5=Cc6ccccc6O[Fe@]135 YOM SMILES CACTVS 3.341 O1c2ccccc2C=[N+]3c4ccccc4[N+]5=Cc6ccccc6O[Fe]135 YOM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C=[N+]3c4ccccc4[N+]5=Cc6ccccc6O[Fe]35O2" YOM SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C=[N+]3c4ccccc4[N+]5=Cc6ccccc6O[Fe]35O2" YOM InChI InChI 1.03 "InChI=1S/C20H16N2O2.Fe/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;/h1-14,23-24H;/q;+4/p-2/b21-13+,22-14+;" YOM InChIKey InChI 1.03 BSPYTUHYTMXMCB-JKBLJYNNSA-L # _pdbx_chem_comp_identifier.comp_id YOM _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 "[2,2'-{benzene-1,2-diylbis[(nitrilo-kappaN)methylylidene]}diphenolato(2-)-kappaO]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 YOM "Create component" 2005-03-15 RCSB YOM "Modify descriptor" 2011-06-04 RCSB YOM "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id YOM _pdbx_chem_comp_synonyms.name "SALOPHEN IRON CHELATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##