data_YOL # _chem_comp.id YOL _chem_comp.name "[[2,2'-[4-CARBOXY-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 "C21 H14 Fe N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "SALOPHEN-10-CARBOXYLATE IRON CHELATE" _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2005-03-09 _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 414.192 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YOL _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 YOL O2A O2A O 0 1 N N N -2.907 12.601 43.428 5.971 2.600 -0.013 O2A YOL 1 YOL CAA CAA C 0 1 N N N -3.596 12.737 42.418 5.276 1.446 -0.016 CAA YOL 2 YOL O1A O1A O 0 1 N N N -4.676 13.493 42.466 5.863 0.383 -0.029 O1A YOL 3 YOL CC5 CC5 C 0 1 Y N N -3.302 12.075 41.057 3.801 1.474 -0.002 CC5 YOL 4 YOL CC6 CC6 C 0 1 Y N N -3.657 12.864 39.889 3.083 0.284 -0.003 CC6 YOL 5 YOL CC1 CC1 C 0 1 Y N N -3.221 12.383 38.601 1.674 0.308 0.008 CC1 YOL 6 YOL CC2 CC2 C 0 1 Y N N -2.455 11.152 38.566 1.015 1.525 0.016 CC2 YOL 7 YOL CC3 CC3 C 0 1 Y N N -2.117 10.366 39.731 1.764 2.727 0.022 CC3 YOL 8 YOL CC4 CC4 C 0 1 Y N N -2.541 10.831 41.009 3.123 2.699 0.013 CC4 YOL 9 YOL NA NA N 1 1 N N N -3.438 12.959 37.338 0.873 -0.807 0.010 NA YOL 10 YOL CA CA C 0 1 N N N -4.279 13.930 37.003 1.293 -2.035 0.006 CA YOL 11 YOL CA1 CA1 C 0 1 Y N N -4.717 14.355 35.675 0.448 -3.223 0.000 CA1 YOL 12 YOL CA6 CA6 C 0 1 Y N N -5.789 15.224 35.429 1.059 -4.487 -0.008 CA6 YOL 13 YOL CA5 CA5 C 0 1 Y N N -6.217 15.625 34.134 0.290 -5.628 -0.015 CA5 YOL 14 YOL CA4 CA4 C 0 1 Y N N -5.548 15.143 32.995 -1.092 -5.530 -0.014 CA4 YOL 15 YOL CA3 CA3 C 0 1 Y N N -4.447 14.263 33.175 -1.704 -4.295 -0.006 CA3 YOL 16 YOL CA2 CA2 C 0 1 Y N N -4.027 13.865 34.480 -0.945 -3.123 0.002 CA2 YOL 17 YOL OA OA O 0 1 N N N -2.969 13.020 34.628 -1.592 -1.960 0.009 OA YOL 18 YOL FE FE FE 0 0 N N S -1.676 12.534 36.073 -0.927 -0.311 0.020 FE YOL 19 YOL OB OB O 0 1 N N N -0.675 11.425 34.671 -2.670 0.041 0.009 OB YOL 20 YOL CB2 CB2 C 0 1 Y N N -0.634 10.057 34.652 -3.285 1.220 -0.002 CB2 YOL 21 YOL CB3 CB3 C 0 1 Y N N 0.015 9.527 33.502 -4.682 1.230 -0.014 CB3 YOL 22 YOL CB4 CB4 C 0 1 Y N N 0.109 8.119 33.379 -5.378 2.419 -0.026 CB4 YOL 23 YOL CB5 CB5 C 0 1 Y N N -0.418 7.220 34.319 -4.701 3.628 -0.026 CB5 YOL 24 YOL CB6 CB6 C 0 1 Y N N -1.065 7.712 35.445 -3.326 3.645 -0.014 CB6 YOL 25 YOL CB1 CB1 C 0 1 Y N N -1.190 9.104 35.643 -2.605 2.440 -0.003 CB1 YOL 26 YOL CB CB C 0 1 N N N -1.871 9.526 36.843 -1.149 2.493 0.006 CB YOL 27 YOL NB NB N 1 1 N N N -2.011 10.678 37.287 -0.353 1.466 0.014 NB YOL 28 YOL H2A H2A H 0 1 N N N -3.288 13.099 44.141 6.938 2.582 -0.022 H2A YOL 29 YOL HC6 HC6 H 0 1 N N N -4.226 13.777 39.982 3.606 -0.662 -0.011 HC6 YOL 30 YOL HC3 HC3 H 0 1 N N N -1.556 9.448 39.635 1.249 3.678 0.034 HC3 YOL 31 YOL HC4 HC4 H 0 1 N N N -2.308 10.283 41.910 3.681 3.624 0.018 HC4 YOL 32 YOL HA HA H 0 1 N N N -4.699 14.485 37.829 2.375 -2.188 0.008 HA YOL 33 YOL HA6 HA6 H 0 1 N N N -6.326 15.615 36.281 2.137 -4.563 -0.008 HA6 YOL 34 YOL HA5 HA5 H 0 1 N N N -7.054 16.298 34.025 0.763 -6.599 -0.021 HA5 YOL 35 YOL HA4 HA4 H 0 1 N N N -5.864 15.435 32.005 -1.694 -6.427 -0.020 HA4 YOL 36 YOL HA3 HA3 H 0 1 N N N -3.919 13.889 32.310 -2.783 -4.233 -0.006 HA3 YOL 37 YOL HB3 HB3 H 0 1 N N N 0.424 10.179 32.745 -5.224 0.294 -0.015 HB3 YOL 38 YOL HB4 HB4 H 0 1 N N N 0.614 7.715 32.514 -6.459 2.409 -0.036 HB4 YOL 39 YOL HB5 HB5 H 0 1 N N N -0.321 6.155 34.168 -5.252 4.557 -0.035 HB5 YOL 40 YOL HB6 HB6 H 0 1 N N N -1.474 7.027 36.172 -2.798 4.588 -0.013 HB6 YOL 41 YOL HB HB H 0 1 N N N -2.317 8.738 37.432 -0.682 3.480 0.008 HB YOL 42 # # 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 YOL O2A CAA SING N N 1 YOL O2A H2A SING N N 2 YOL CAA O1A DOUB N N 3 YOL CAA CC5 SING N N 4 YOL CC5 CC6 SING Y N 5 YOL CC5 CC4 DOUB Y N 6 YOL CC6 CC1 DOUB Y N 7 YOL CC6 HC6 SING N N 8 YOL CC1 CC2 SING Y N 9 YOL CC1 NA SING N N 10 YOL CC2 CC3 DOUB Y N 11 YOL CC2 NB SING N N 12 YOL CC3 CC4 SING Y N 13 YOL CC3 HC3 SING N N 14 YOL CC4 HC4 SING N N 15 YOL NA CA DOUB N N 16 YOL NA FE SING N N 17 YOL CA CA1 SING N N 18 YOL CA HA SING N N 19 YOL CA1 CA6 DOUB Y N 20 YOL CA1 CA2 SING Y N 21 YOL CA6 CA5 SING Y N 22 YOL CA6 HA6 SING N N 23 YOL CA5 CA4 DOUB Y N 24 YOL CA5 HA5 SING N N 25 YOL CA4 CA3 SING Y N 26 YOL CA4 HA4 SING N N 27 YOL CA3 CA2 DOUB Y N 28 YOL CA3 HA3 SING N N 29 YOL CA2 OA SING N N 30 YOL OA FE SING N N 31 YOL FE OB SING N N 32 YOL FE NB SING N N 33 YOL OB CB2 SING N N 34 YOL CB2 CB3 DOUB Y N 35 YOL CB2 CB1 SING Y N 36 YOL CB3 CB4 SING Y N 37 YOL CB3 HB3 SING N N 38 YOL CB4 CB5 DOUB Y N 39 YOL CB4 HB4 SING N N 40 YOL CB5 CB6 SING Y N 41 YOL CB5 HB5 SING N N 42 YOL CB6 CB1 DOUB Y N 43 YOL CB6 HB6 SING N N 44 YOL CB1 CB SING N N 45 YOL CB NB DOUB N N 46 YOL CB HB SING N N 47 # # 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 YOL SMILES ACDLabs 10.04 "O=C(O)c6ccc1c([N+]4=Cc5ccccc5O[Fe]24Oc3c(C=[N+]12)cccc3)c6" YOL SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1ccc2c(c1)[N+]3=Cc4ccccc4O[Fe]35Oc6ccccc6C=[N+]25" YOL SMILES CACTVS 3.341 "OC(=O)c1ccc2c(c1)[N+]3=Cc4ccccc4O[Fe]35Oc6ccccc6C=[N+]25" YOL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C=[N+]3c4ccc(cc4[N+]5=Cc6ccccc6O[Fe@@]35O2)C(=O)O" YOL SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C=[N+]3c4ccc(cc4[N+]5=Cc6ccccc6O[Fe]35O2)C(=O)O" YOL InChI InChI 1.03 "InChI=1S/C21H16N2O4.Fe/c24-19-7-3-1-5-15(19)12-22-17-10-9-14(21(26)27)11-18(17)23-13-16-6-2-4-8-20(16)25;/h1-13,24-25H,(H,26,27);/q;+4/p-2/b22-12+,23-13+;" YOL InChIKey InChI 1.03 AYPNHSRYHHHKFU-HPUGBGFMSA-L # _pdbx_chem_comp_identifier.comp_id YOL _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 "[3,4-bis({[2-(hydroxy-kappaO)phenyl]methylidene}amino-kappaN)benzoato(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 YOL "Create component" 2005-03-09 RCSB YOL "Modify descriptor" 2011-06-04 RCSB YOL "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id YOL _pdbx_chem_comp_synonyms.name "SALOPHEN-10-CARBOXYLATE IRON CHELATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##