data_HKB # _chem_comp.id HKB _chem_comp.name "~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-(dimethylamino)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H18 N2 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-15 _chem_comp.pdbx_modified_date 2018-11-30 _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 438.453 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HKB _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 5Y65 _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 HKB C01 C1 C 0 1 Y N N -22.058 -13.034 -23.091 -6.309 -1.624 0.454 C01 HKB 1 HKB C02 C2 C 0 1 Y N N -21.971 -14.186 -23.878 -5.873 -1.613 1.766 C02 HKB 2 HKB C03 C3 C 0 1 Y N N -21.662 -14.090 -25.268 -4.602 -1.162 2.080 C03 HKB 3 HKB C04 C4 C 0 1 Y N N -21.431 -12.795 -25.856 -3.758 -0.717 1.069 C04 HKB 4 HKB C05 C5 C 0 1 Y N N -21.510 -11.642 -25.086 -4.201 -0.730 -0.267 C05 HKB 5 HKB C06 C6 C 0 1 Y N N -21.832 -11.755 -23.677 -5.478 -1.191 -0.565 C06 HKB 6 HKB C07 C7 C 0 1 N N N -21.113 -12.700 -27.276 -2.397 -0.230 1.383 C07 HKB 7 HKB C08 C8 C 0 1 Y N N -20.867 -11.401 -27.894 -1.642 0.512 0.354 C08 HKB 8 HKB C09 C9 C 0 1 Y N N -20.938 -10.252 -27.157 -2.087 0.497 -0.985 C09 HKB 9 HKB C10 C10 C 0 1 N N N -21.267 -10.338 -25.691 -3.300 -0.257 -1.342 C10 HKB 10 HKB O01 O1 O 0 1 N N N -21.332 -9.325 -25.017 -3.559 -0.490 -2.507 O01 HKB 11 HKB O02 O2 O 0 1 N N N -21.048 -13.708 -27.947 -1.906 -0.437 2.476 O02 HKB 12 HKB C11 C11 C 0 1 Y N N -20.550 -11.352 -29.302 -0.498 1.225 0.695 C11 HKB 13 HKB C12 C12 C 0 1 Y N N -20.313 -10.116 -29.927 0.206 1.920 -0.284 C12 HKB 14 HKB C13 C13 C 0 1 Y N N -20.384 -8.907 -29.166 -0.228 1.908 -1.607 C13 HKB 15 HKB C14 C14 C 0 1 Y N N -20.690 -8.959 -27.808 -1.374 1.197 -1.963 C14 HKB 16 HKB O03 O3 O 0 1 N N N -20.750 -7.747 -27.061 -1.795 1.186 -3.252 O03 HKB 17 HKB O04 O4 O 0 1 N N N -20.151 -7.622 -29.756 0.467 2.591 -2.554 O04 HKB 18 HKB N01 N1 N 0 1 N N N -19.994 -10.136 -31.331 1.352 2.634 0.062 N01 HKB 19 HKB S S1 S 0 1 N N N -19.013 -11.391 -31.981 2.368 2.051 1.233 S HKB 20 HKB O05 O5 O 0 1 N N N -18.649 -11.084 -33.354 3.502 2.908 1.243 O05 HKB 21 HKB O O6 O 0 1 N N N -19.762 -12.641 -32.148 1.564 1.812 2.380 O HKB 22 HKB C15 C15 C 0 1 Y N N -17.533 -11.657 -30.959 2.941 0.476 0.689 C15 HKB 23 HKB C16 C16 C 0 1 Y N N -17.451 -12.718 -30.034 4.094 0.384 -0.068 C16 HKB 24 HKB C17 C17 C 0 1 Y N N -16.309 -12.895 -29.262 4.545 -0.849 -0.496 C17 HKB 25 HKB C18 C18 C 0 1 Y N N -15.210 -11.978 -29.421 3.839 -1.998 -0.164 C18 HKB 26 HKB C19 C19 C 0 1 Y N N -15.292 -10.935 -30.324 2.681 -1.903 0.597 C19 HKB 27 HKB C20 C20 C 0 1 Y N N -16.441 -10.768 -31.098 2.239 -0.667 1.026 C20 HKB 28 HKB N N2 N 0 1 N N N -14.008 -12.106 -28.619 4.293 -3.247 -0.595 N HKB 29 HKB C21 C21 C 0 1 N N N -13.922 -13.180 -27.705 5.571 -3.358 -1.301 C21 HKB 30 HKB C C22 C 0 1 N N N -12.917 -11.076 -28.723 3.489 -4.446 -0.341 C HKB 31 HKB H1 H1 H 0 1 N N N -22.296 -13.113 -22.041 -7.303 -1.977 0.222 H1 HKB 32 HKB H2 H2 H 0 1 N N N -22.139 -15.155 -23.431 -6.529 -1.957 2.552 H2 HKB 33 HKB H3 H3 H 0 1 N N N -21.602 -14.981 -25.875 -4.268 -1.156 3.107 H3 HKB 34 HKB H4 H4 H 0 1 N N N -21.901 -10.865 -23.069 -5.824 -1.203 -1.588 H4 HKB 35 HKB H5 H5 H 0 1 N N N -20.495 -12.266 -29.875 -0.156 1.239 1.719 H5 HKB 36 HKB H6 H6 H 0 1 N N N -20.965 -7.942 -26.156 -1.424 0.466 -3.780 H6 HKB 37 HKB H7 H7 H 0 1 N N N -20.243 -6.947 -29.093 1.161 2.072 -2.983 H7 HKB 38 HKB H8 H8 H 0 1 N N N -19.528 -9.274 -31.532 1.555 3.472 -0.382 H8 HKB 39 HKB H9 H9 H 0 1 N N N -18.282 -13.399 -29.925 4.642 1.278 -0.327 H9 HKB 40 HKB H10 H10 H 0 1 N N N -16.247 -13.708 -28.554 5.445 -0.919 -1.088 H10 HKB 41 HKB H11 H11 H 0 1 N N N -14.465 -10.248 -30.431 2.130 -2.795 0.857 H11 HKB 42 HKB H12 H12 H 0 1 N N N -16.497 -9.955 -31.807 1.341 -0.592 1.622 H12 HKB 43 HKB H13 H13 H 0 1 N N N -12.957 -13.137 -27.178 6.372 -3.520 -0.580 H13 HKB 44 HKB H14 H14 H 0 1 N N N -14.742 -13.107 -26.975 5.532 -4.199 -1.994 H14 HKB 45 HKB H15 H15 H 0 1 N N N -14.000 -14.132 -28.250 5.761 -2.439 -1.855 H15 HKB 46 HKB H16 H16 H 0 1 N N N -12.094 -11.343 -28.044 2.625 -4.181 0.269 H16 HKB 47 HKB H17 H17 H 0 1 N N N -12.543 -11.042 -29.757 3.151 -4.864 -1.289 H17 HKB 48 HKB H18 H18 H 0 1 N N N -13.316 -10.090 -28.445 4.094 -5.183 0.186 H18 HKB 49 # 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 HKB O05 S DOUB N N 1 HKB O S DOUB N N 2 HKB S N01 SING N N 3 HKB S C15 SING N N 4 HKB N01 C12 SING N N 5 HKB C20 C15 DOUB Y N 6 HKB C20 C19 SING Y N 7 HKB C15 C16 SING Y N 8 HKB C19 C18 DOUB Y N 9 HKB C16 C17 DOUB Y N 10 HKB C12 C11 DOUB Y N 11 HKB C12 C13 SING Y N 12 HKB O04 C13 SING N N 13 HKB C18 C17 SING Y N 14 HKB C18 N SING N N 15 HKB C11 C08 SING Y N 16 HKB C13 C14 DOUB Y N 17 HKB C N SING N N 18 HKB N C21 SING N N 19 HKB O02 C07 DOUB N N 20 HKB C08 C07 SING N N 21 HKB C08 C09 DOUB Y N 22 HKB C14 C09 SING Y N 23 HKB C14 O03 SING N N 24 HKB C07 C04 SING N N 25 HKB C09 C10 SING N N 26 HKB C04 C03 DOUB Y N 27 HKB C04 C05 SING Y N 28 HKB C10 C05 SING N N 29 HKB C10 O01 DOUB N N 30 HKB C03 C02 SING Y N 31 HKB C05 C06 DOUB Y N 32 HKB C02 C01 DOUB Y N 33 HKB C06 C01 SING Y N 34 HKB C01 H1 SING N N 35 HKB C02 H2 SING N N 36 HKB C03 H3 SING N N 37 HKB C06 H4 SING N N 38 HKB C11 H5 SING N N 39 HKB O03 H6 SING N N 40 HKB O04 H7 SING N N 41 HKB N01 H8 SING N N 42 HKB C16 H9 SING N N 43 HKB C17 H10 SING N N 44 HKB C19 H11 SING N N 45 HKB C20 H12 SING N N 46 HKB C21 H13 SING N N 47 HKB C21 H14 SING N N 48 HKB C21 H15 SING N N 49 HKB C H16 SING N N 50 HKB C H17 SING N N 51 HKB C H18 SING N N 52 # 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 HKB InChI InChI 1.03 "InChI=1S/C22H18N2O6S/c1-24(2)12-7-9-13(10-8-12)31(29,30)23-17-11-16-18(22(28)21(17)27)20(26)15-6-4-3-5-14(15)19(16)25/h3-11,23,27-28H,1-2H3" HKB InChIKey InChI 1.03 CJPMCWRDXYBEBQ-UHFFFAOYSA-N HKB SMILES_CANONICAL CACTVS 3.385 "CN(C)c1ccc(cc1)[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O" HKB SMILES CACTVS 3.385 "CN(C)c1ccc(cc1)[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O" HKB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)c1ccc(cc1)S(=O)(=O)Nc2cc3c(c(c2O)O)C(=O)c4ccccc4C3=O" HKB SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)c1ccc(cc1)S(=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 HKB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-(dimethylamino)benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HKB "Create component" 2017-08-15 RCSB HKB "Initial release" 2018-12-05 RCSB #