data_7LU # _chem_comp.id 7LU _chem_comp.name "2-[3,4-bis(oxidanyl)phenyl]-7-chloranyl-5-oxidanyl-chromen-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H9 Cl O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-10 _chem_comp.pdbx_modified_date 2016-04-15 _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 304.682 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7LU _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 5EN3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7LU CL1 CL1 CL 0 0 N N N 0.700 3.115 11.032 4.645 2.599 0.011 CL17 7LU 1 7LU C16 C1 C 0 1 Y N N 0.368 1.638 10.189 3.596 1.215 0.004 C16 7LU 2 7LU C15 C2 C 0 1 Y N N 0.287 1.663 8.815 2.226 1.397 0.009 C15 7LU 3 7LU C18 C3 C 0 1 Y N N 0.259 0.464 10.908 4.142 -0.058 -0.013 C18 7LU 4 7LU C19 C4 C 0 1 Y N N 0.099 -0.730 10.235 3.316 -1.170 -0.020 C19 7LU 5 7LU O20 O1 O 0 1 N N N -0.004 -1.878 10.954 3.849 -2.418 -0.036 O20 7LU 6 7LU C21 C5 C 0 1 Y N N 0.039 -0.755 8.831 1.928 -0.996 -0.009 C21 7LU 7 7LU C02 C6 C 0 1 N N N -0.130 -1.980 8.077 1.010 -2.149 -0.015 C02 7LU 8 7LU O01 O2 O 0 1 N N N -0.153 -3.098 8.615 1.432 -3.294 -0.030 O01 7LU 9 7LU C14 C7 C 0 1 Y N N 0.130 0.466 8.155 1.379 0.298 -0.002 C14 7LU 10 7LU O13 O3 O 0 1 N N N 0.053 0.534 6.779 0.039 0.457 0.004 O13 7LU 11 7LU C04 C8 C 0 1 N N N -0.139 -0.608 6.060 -0.807 -0.585 -0.007 C04 7LU 12 7LU C03 C9 C 0 1 N N N -0.228 -1.809 6.653 -0.377 -1.876 -0.003 C03 7LU 13 7LU C05 C10 C 0 1 Y N N -0.232 -0.336 4.627 -2.258 -0.321 0.006 C05 7LU 14 7LU C12 C11 C 0 1 Y N N -0.916 -1.217 3.792 -2.730 0.995 0.002 C12 7LU 15 7LU C10 C12 C 0 1 Y N N -0.974 -0.987 2.429 -4.090 1.237 0.015 C10 7LU 16 7LU O11 O4 O 0 1 N N N -1.636 -1.847 1.610 -4.553 2.516 0.010 O11 7LU 17 7LU C08 C13 C 0 1 Y N N -0.347 0.136 1.883 -4.988 0.171 0.031 C08 7LU 18 7LU O09 O5 O 0 1 N N N -0.397 0.342 0.541 -6.325 0.411 0.043 O09 7LU 19 7LU C07 C14 C 0 1 Y N N 0.324 1.020 2.717 -4.519 -1.135 0.035 C07 7LU 20 7LU C06 C15 C 0 1 Y N N 0.379 0.783 4.074 -3.164 -1.385 0.017 C06 7LU 21 7LU H151 H1 H 0 0 N N N 0.345 2.594 8.271 1.814 2.395 0.023 H151 7LU 22 7LU H181 H2 H 0 0 N N N 0.299 0.480 11.987 5.214 -0.184 -0.022 H181 7LU 23 7LU H201 H3 H 0 0 N N N -0.084 -2.617 10.362 4.009 -2.789 0.842 H201 7LU 24 7LU H031 H4 H 0 0 N N N -0.379 -2.682 6.035 -1.091 -2.687 -0.012 H031 7LU 25 7LU H121 H5 H 0 0 N N N -1.404 -2.085 4.211 -2.034 1.820 -0.010 H121 7LU 26 7LU H111 H6 H 0 0 N N N -2.006 -2.554 2.125 -4.696 2.880 -0.874 H111 7LU 27 7LU H091 H7 H 0 0 N N N 0.071 1.140 0.325 -6.721 0.475 -0.837 H091 7LU 28 7LU H071 H8 H 0 0 N N N 0.803 1.894 2.302 -5.218 -1.959 0.048 H071 7LU 29 7LU H061 H9 H 0 0 N N N 0.904 1.476 4.715 -2.802 -2.402 0.020 H061 7LU 30 # 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 7LU O09 C08 SING N N 1 7LU O11 C10 SING N N 2 7LU C08 C10 DOUB Y N 3 7LU C08 C07 SING Y N 4 7LU C10 C12 SING Y N 5 7LU C07 C06 DOUB Y N 6 7LU C12 C05 DOUB Y N 7 7LU C06 C05 SING Y N 8 7LU C05 C04 SING N N 9 7LU C04 C03 DOUB N N 10 7LU C04 O13 SING N N 11 7LU C03 C02 SING N N 12 7LU O13 C14 SING N N 13 7LU C02 O01 DOUB N N 14 7LU C02 C21 SING N N 15 7LU C14 C15 DOUB Y N 16 7LU C14 C21 SING Y N 17 7LU C15 C16 SING Y N 18 7LU C21 C19 DOUB Y N 19 7LU C16 C18 DOUB Y N 20 7LU C16 CL1 SING N N 21 7LU C19 C18 SING Y N 22 7LU C19 O20 SING N N 23 7LU C15 H151 SING N N 24 7LU C18 H181 SING N N 25 7LU O20 H201 SING N N 26 7LU C03 H031 SING N N 27 7LU C12 H121 SING N N 28 7LU O11 H111 SING N N 29 7LU O09 H091 SING N N 30 7LU C07 H071 SING N N 31 7LU C06 H061 SING N N 32 # 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 7LU InChI InChI 1.03 "InChI=1S/C15H9ClO5/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,17-19H" 7LU InChIKey InChI 1.03 OYAMKEPRYMXRQW-UHFFFAOYSA-N 7LU SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1O)C2=CC(=O)c3c(O)cc(Cl)cc3O2" 7LU SMILES CACTVS 3.385 "Oc1ccc(cc1O)C2=CC(=O)c3c(O)cc(Cl)cc3O2" 7LU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)Cl)O)O)O" 7LU SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)Cl)O)O)O" # 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 7LU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[3,4-bis(oxidanyl)phenyl]-7-chloranyl-5-oxidanyl-chromen-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7LU "Create component" 2015-11-10 EBI 7LU "Initial release" 2016-04-20 RCSB #