data_9HU # _chem_comp.id 9HU _chem_comp.name "2-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfamoyl]phenyl acetate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H15 N O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-(N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfamoyl)phenyl acetate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-30 _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 453.421 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9HU _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 5ZRM _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 9HU C01 C1 C 0 1 Y N N 22.151 11.746 25.543 -6.921 0.481 0.261 C01 9HU 1 9HU C02 C2 C 0 1 Y N N 22.110 13.019 24.966 -6.531 1.709 -0.242 C02 9HU 2 9HU C03 C3 C 0 1 Y N N 21.674 13.160 23.652 -5.194 1.978 -0.478 C03 9HU 3 9HU C04 C4 C 0 1 Y N N 21.272 12.014 22.904 -4.235 1.007 -0.209 C04 9HU 4 9HU C05 C5 C 0 1 Y N N 21.303 10.762 23.457 -4.632 -0.242 0.303 C05 9HU 5 9HU C06 C6 C 0 1 Y N N 21.753 10.624 24.806 -5.979 -0.494 0.540 C06 9HU 6 9HU C07 C7 C 0 1 N N N 20.827 12.178 21.562 -2.802 1.272 -0.463 C07 9HU 7 9HU C08 C8 C 0 1 Y N N 20.414 11.049 20.784 -1.851 0.142 -0.469 C08 9HU 8 9HU C09 C9 C 0 1 Y N N 20.437 9.783 21.319 -2.250 -1.109 0.047 C09 9HU 9 9HU C10 C10 C 0 1 N N N 20.887 9.619 22.680 -3.611 -1.274 0.590 C10 9HU 10 9HU C11 C11 C 0 1 Y N N 19.981 11.253 19.446 -0.571 0.302 -0.984 C11 9HU 11 9HU C12 C12 C 0 1 Y N N 19.575 10.177 18.657 0.316 -0.772 -0.990 C12 9HU 12 9HU C13 C13 C 0 1 Y N N 19.587 8.877 19.194 -0.072 -2.008 -0.481 C13 9HU 13 9HU C14 C14 C 0 1 Y N N 20.015 8.668 20.508 -1.353 -2.181 0.045 C14 9HU 14 9HU O01 O1 O 0 1 N N N 20.916 8.509 23.179 -3.892 -2.251 1.258 O01 9HU 15 9HU O02 O2 O 0 1 N N N 20.810 13.293 21.090 -2.413 2.405 -0.666 O02 9HU 16 9HU O03 O3 O 0 1 N N N 20.017 7.348 21.010 -1.729 -3.386 0.540 O03 9HU 17 9HU O04 O4 O 0 1 N N N 19.178 7.776 18.415 0.801 -3.049 -0.492 O04 9HU 18 9HU N N1 N 0 1 N N N 19.128 10.427 17.320 1.597 -0.610 -1.514 N 9HU 19 9HU S S1 S 0 1 N N N 18.472 11.908 16.962 2.399 0.825 -1.311 S 9HU 20 9HU O05 O5 O 0 1 N N N 19.499 12.926 16.994 1.533 1.841 -1.797 O05 9HU 21 9HU C15 C15 C 0 1 Y N N 17.116 12.213 18.102 2.558 1.093 0.423 C15 9HU 22 9HU O06 O6 O 0 1 N N N 18.095 11.990 15.571 3.715 0.623 -1.809 O06 9HU 23 9HU C16 C16 C 0 1 Y N N 16.755 13.492 18.545 3.305 0.216 1.195 C16 9HU 24 9HU C17 C17 C 0 1 Y N N 15.681 13.639 19.427 3.429 0.430 2.560 C17 9HU 25 9HU C18 C18 C 0 1 Y N N 14.983 12.536 19.903 2.808 1.515 3.147 C18 9HU 26 9HU C19 C19 C 0 1 Y N N 15.352 11.272 19.480 2.064 2.388 2.375 C19 9HU 27 9HU C20 C20 C 0 1 Y N N 16.410 11.120 18.592 1.944 2.181 1.013 C20 9HU 28 9HU O07 O7 O 0 1 N N N 17.416 14.654 18.061 3.915 -0.852 0.616 O07 9HU 29 9HU C21 C21 C 0 1 N N N 18.653 15.124 18.573 5.128 -0.644 0.079 C21 9HU 30 9HU C C22 C 0 1 N N N 19.440 16.150 17.760 5.816 -1.750 -0.680 C 9HU 31 9HU O O8 O 0 1 N N N 19.195 14.522 19.476 5.667 0.430 0.203 O 9HU 32 9HU H01 H1 H 0 1 N N N 22.491 11.628 26.561 -7.967 0.283 0.441 H01 9HU 33 9HU H02 H2 H 0 1 N N N 22.414 13.885 25.535 -7.275 2.463 -0.451 H02 9HU 34 9HU H03 H3 H 0 1 N N N 21.640 14.139 23.198 -4.896 2.939 -0.871 H03 9HU 35 9HU H04 H4 H 0 1 N N N 21.786 9.645 25.261 -6.290 -1.451 0.933 H04 9HU 36 9HU H05 H5 H 0 1 N N N 19.966 12.252 19.036 -0.263 1.258 -1.380 H05 9HU 37 9HU H06 H6 H 0 1 N N N 20.327 7.351 21.908 -1.542 -3.500 1.482 H06 9HU 38 9HU H07 H7 H 0 1 N N N 19.248 6.980 18.929 1.346 -3.113 0.304 H07 9HU 39 9HU H08 H8 H 0 1 N N N 18.434 9.739 17.108 2.019 -1.337 -1.997 H08 9HU 40 9HU H09 H9 H 0 1 N N N 15.388 14.629 19.745 4.009 -0.252 3.164 H09 9HU 41 9HU H10 H10 H 0 1 N N N 14.163 12.664 20.594 2.903 1.682 4.210 H10 9HU 42 9HU H11 H11 H 0 1 N N N 14.819 10.404 19.839 1.579 3.236 2.835 H11 9HU 43 9HU H12 H12 H 0 1 N N N 16.691 10.127 18.274 1.366 2.866 0.412 H12 9HU 44 9HU H H13 H 0 1 N N N 20.472 16.204 18.137 5.613 -1.641 -1.745 H 9HU 45 9HU H14 H14 H 0 1 N N N 19.452 15.848 16.702 6.891 -1.694 -0.507 H14 9HU 46 9HU H13 H15 H 0 1 N N N 18.963 17.137 17.855 5.442 -2.714 -0.335 H13 9HU 47 # # 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 9HU O06 S DOUB N N 1 9HU S O05 DOUB N N 2 9HU S N SING N N 3 9HU S C15 SING N N 4 9HU N C12 SING N N 5 9HU C C21 SING N N 6 9HU O07 C16 SING N N 7 9HU O07 C21 SING N N 8 9HU C15 C16 DOUB Y N 9 9HU C15 C20 SING Y N 10 9HU O04 C13 SING N N 11 9HU C16 C17 SING Y N 12 9HU C21 O DOUB N N 13 9HU C20 C19 DOUB Y N 14 9HU C12 C13 DOUB Y N 15 9HU C12 C11 SING Y N 16 9HU C13 C14 SING Y N 17 9HU C17 C18 DOUB Y N 18 9HU C11 C08 DOUB Y N 19 9HU C19 C18 SING Y N 20 9HU C14 O03 SING N N 21 9HU C14 C09 DOUB Y N 22 9HU C08 C09 SING Y N 23 9HU C08 C07 SING N N 24 9HU O02 C07 DOUB N N 25 9HU C09 C10 SING N N 26 9HU C07 C04 SING N N 27 9HU C10 O01 DOUB N N 28 9HU C10 C05 SING N N 29 9HU C04 C05 DOUB Y N 30 9HU C04 C03 SING Y N 31 9HU C05 C06 SING Y N 32 9HU C03 C02 DOUB Y N 33 9HU C06 C01 DOUB Y N 34 9HU C02 C01 SING Y N 35 9HU C01 H01 SING N N 36 9HU C02 H02 SING N N 37 9HU C03 H03 SING N N 38 9HU C06 H04 SING N N 39 9HU C11 H05 SING N N 40 9HU O03 H06 SING N N 41 9HU O04 H07 SING N N 42 9HU N H08 SING N N 43 9HU C17 H09 SING N N 44 9HU C18 H10 SING N N 45 9HU C19 H11 SING N N 46 9HU C20 H12 SING N N 47 9HU C H SING N N 48 9HU C H14 SING N N 49 9HU C H13 SING N N 50 # # 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 9HU SMILES ACDLabs 12.01 "c1ccc2c(c1)C(c3c(C2=O)cc(c(c3O)O)NS(=O)(c4c(cccc4)OC(=O)C)=O)=O" 9HU InChI InChI 1.03 "InChI=1S/C22H15NO8S/c1-11(24)31-16-8-4-5-9-17(16)32(29,30)23-15-10-14-18(22(28)21(15)27)20(26)13-7-3-2-6-12(13)19(14)25/h2-10,23,27-28H,1H3" 9HU InChIKey InChI 1.03 NEUJCAPQABFKCJ-UHFFFAOYSA-N 9HU SMILES_CANONICAL CACTVS 3.385 "CC(=O)Oc1ccccc1[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O" 9HU SMILES CACTVS 3.385 "CC(=O)Oc1ccccc1[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O" 9HU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Oc1ccccc1S(=O)(=O)Nc2cc3c(c(c2O)O)C(=O)c4ccccc4C3=O" 9HU SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Oc1ccccc1S(=O)(=O)Nc2cc3c(c(c2O)O)C(=O)c4ccccc4C3=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 9HU "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfamoyl]phenyl acetate" 9HU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[2-[[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfamoyl]phenyl] ethanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9HU "Create component" 2018-04-30 RCSB 9HU "Initial release" 2019-05-01 RCSB 9HU "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 9HU _pdbx_chem_comp_synonyms.name "2-(N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfamoyl)phenyl acetate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##