data_QXM # _chem_comp.id QXM _chem_comp.name "(5R,6Z)-5-(hydroperoxy-kappaO)-5-(hydroxy-kappaO)-6-iminocyclohexa-1,3-diene-1-carboxylato(2-)iron" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H4 Fe N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2020-01-13 _chem_comp.pdbx_modified_date 2020-07-24 _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 237.955 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QXM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6VI9 _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 QXM C10 C1 C 0 1 N N R 10.570 23.823 6.300 0.497 0.359 0.228 C10 QXM 1 QXM FE FE1 FE 2 0 N N N 10.522 21.201 7.112 2.889 -0.496 -0.009 FE QXM 2 QXM O01 O1 O 0 1 N N N 9.914 22.782 4.933 0.793 0.265 -1.166 O01 QXM 3 QXM O02 O2 O 0 1 N N N 9.478 21.732 5.153 2.252 0.429 -1.449 O02 QXM 4 QXM C02 C2 C 0 1 N N N 9.120 24.138 6.861 -0.780 -0.417 0.502 C02 QXM 5 QXM C03 C3 C 0 1 N N N 8.293 25.279 6.233 -2.054 0.224 0.111 C03 QXM 6 QXM C04 C4 C 0 1 N N N 6.749 25.249 6.201 -3.218 -0.576 -0.286 C04 QXM 7 QXM C07 C5 C 0 1 N N N 8.989 26.307 5.386 -2.106 1.609 0.134 C07 QXM 8 QXM C08 C6 C 0 1 N N N 10.365 26.043 4.840 -0.965 2.348 0.503 C08 QXM 9 QXM C09 C7 C 0 1 N N N 11.236 24.973 5.498 0.250 1.811 0.576 C09 QXM 10 QXM N01 N1 N 0 1 N N N 8.528 23.330 7.628 -0.753 -1.589 1.055 N01 QXM 11 QXM O05 O3 O 0 1 N N N 6.107 24.637 7.101 -4.261 -0.021 -0.606 O05 QXM 12 QXM O06 O4 O -1 1 N N N 6.107 25.852 5.277 -3.146 -1.798 -0.298 O06 QXM 13 QXM O11 O5 O 0 1 N N N 11.510 23.499 7.304 1.513 -0.144 1.128 O11 QXM 14 QXM H2 H2 H 0 1 N N N 8.497 27.243 5.168 -3.019 2.121 -0.131 H2 QXM 15 QXM H4 H4 H 0 1 N N N 10.733 26.603 3.993 -1.081 3.396 0.737 H4 QXM 16 QXM H6 H6 H 0 1 N N N 12.311 25.017 5.405 1.081 2.425 0.891 H6 QXM 17 QXM H8 H8 H 0 1 N N N 7.558 23.551 7.728 -1.581 -2.066 1.221 H8 QXM 18 # # 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 QXM C10 C02 SING N N 1 QXM C10 C09 SING N N 2 QXM C10 O11 SING N N 3 QXM FE O02 SING N N 4 QXM O01 O02 SING N N 5 QXM C02 C03 SING N N 6 QXM C02 N01 DOUB N N 7 QXM C03 C04 SING N N 8 QXM C03 C07 DOUB N N 9 QXM C04 O05 DOUB N N 10 QXM C04 O06 SING N N 11 QXM C07 C08 SING N N 12 QXM C08 C09 DOUB N N 13 QXM C10 O01 SING N N 14 QXM C07 H2 SING N N 15 QXM C08 H4 SING N N 16 QXM C09 H6 SING N N 17 QXM N01 H8 SING N N 18 QXM O11 FE SING N N 19 # # 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 QXM SMILES ACDLabs 12.01 "C12(/C(C(C(=O)[O-])=CC=C1)=N)O[Fe+2]OO2" QXM InChI InChI 1.03 "InChI=1S/C7H6NO5.Fe/c8-5-4(6(9)10)2-1-3-7(5,11)13-12;/h1-3,8,12H,(H,9,10);/q-1;+4/p-2/b8-5+;/t7-;/m0./s1" QXM InChIKey InChI 1.03 XQVONSQKQKWLNH-BNPOYOQISA-L QXM SMILES_CANONICAL CACTVS 3.385 "[O-]C(=O)C1=CC=C[C@]2(OO[Fe++]O2)C1=N" QXM SMILES CACTVS 3.385 "[O-]C(=O)C1=CC=C[C]2(OO[Fe++]O2)C1=N" QXM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/1\C(=CC=C[C@]12OO[Fe+2]O2)C(=O)[O-]" QXM SMILES "OpenEye OEToolkits" 2.0.7 "C1=CC2(C(=N)C(=C1)C(=O)[O-])OO[Fe+2]O2" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier QXM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(5~{R})-6-azanylidene-1,2,4-trioxa-3$l^{2}-ferraspiro[4.5]deca-7,9-diene-7-carboxylic acid" QXM "SYSTEMATIC NAME" ACDLabs 12.01 "(5R,6E)-5-(hydroperoxy-kappaO)-5-(hydroxy-kappaO)-6-iminocyclohexa-1,3-diene-1-carboxylato(3-)iron(1+)" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QXM "Create component" 2020-01-13 RCSB QXM "Initial release" 2020-07-29 RCSB ##