data_7JB # _chem_comp.id 7JB _chem_comp.name "~{N}-~{tert}-butyl-9,10-bis(oxidanylidene)anthracene-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-02 _chem_comp.pdbx_modified_date 2018-11-09 _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 343.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7JB _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 5M9I _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 7JB C1 C1 C 0 1 N N N 22.945 0.430 -0.884 -2.289 -0.913 1.621 C1 7JB 1 7JB C2 C2 C 0 1 N N N 21.570 -0.217 -0.851 -3.766 -0.804 1.236 C2 7JB 2 7JB C3 C3 C 0 1 N N N 21.161 -0.445 0.595 -4.209 -2.095 0.544 C3 7JB 3 7JB C9 C4 C 0 1 Y N N 23.991 -2.513 -2.279 -1.380 0.714 -0.583 C9 7JB 4 7JB C10 C5 C 0 1 Y N N 23.948 -2.227 -3.635 -0.993 1.973 -0.164 C10 7JB 5 7JB C11 C6 C 0 1 Y N N 25.123 -1.957 -4.309 0.315 2.214 0.222 C11 7JB 6 7JB C12 C7 C 0 1 Y N N 26.369 -2.040 -3.666 1.246 1.182 0.190 C12 7JB 7 7JB C13 C8 C 0 1 Y N N 26.424 -2.357 -2.292 0.852 -0.101 -0.236 C13 7JB 8 7JB C14 C9 C 0 1 Y N N 25.221 -2.588 -1.601 -0.465 -0.325 -0.621 C14 7JB 9 7JB C15 C10 C 0 1 N N N 27.725 -2.442 -1.581 1.845 -1.197 -0.272 C15 7JB 10 7JB C19 C11 C 0 1 Y N N 31.378 -2.104 -2.474 5.592 -1.501 -0.361 C19 7JB 11 7JB C20 C12 C 0 1 Y N N 31.313 -1.779 -3.818 5.979 -0.241 0.057 C20 7JB 12 7JB C21 C13 C 0 1 Y N N 30.085 -1.646 -4.453 5.030 0.716 0.372 C21 7JB 13 7JB C22 C14 C 0 1 Y N N 28.898 -1.867 -3.739 3.678 0.410 0.267 C22 7JB 14 7JB C4 C15 C 0 1 N N N 20.570 0.743 -1.478 -4.607 -0.585 2.495 C4 7JB 15 7JB N5 N1 N 0 1 N N N 21.537 -1.504 -1.611 -3.950 0.327 0.323 N5 7JB 16 7JB S6 S1 S 0 1 N N N 22.489 -2.821 -1.412 -3.050 0.426 -1.064 S6 7JB 17 7JB O7 O1 O 0 1 N N N 22.789 -2.924 -0.014 -3.481 1.600 -1.739 O7 7JB 18 7JB O8 O2 O 0 1 N N N 21.839 -3.915 -2.062 -3.081 -0.865 -1.656 O8 7JB 19 7JB O16 O3 O 0 1 N N N 27.775 -2.647 -0.363 1.482 -2.351 -0.392 O16 7JB 20 7JB C17 C16 C 0 1 Y N N 28.963 -2.226 -2.373 3.284 -0.873 -0.159 C17 7JB 21 7JB C18 C17 C 0 1 Y N N 30.214 -2.332 -1.747 4.250 -1.823 -0.471 C18 7JB 22 7JB C23 C18 C 0 1 N N N 27.595 -1.725 -4.426 2.648 1.420 0.597 C23 7JB 23 7JB O24 O4 O 0 1 N N N 27.527 -1.339 -5.591 2.951 2.433 1.196 O24 7JB 24 7JB H1 H1 H 0 1 N N N 22.922 1.371 -0.314 -1.720 -1.296 0.774 H1 7JB 25 7JB H2 H2 H 0 1 N N N 23.682 -0.252 -0.435 -1.912 0.072 1.898 H2 7JB 26 7JB H3 H3 H 0 1 N N N 23.226 0.640 -1.926 -2.184 -1.593 2.467 H3 7JB 27 7JB H4 H4 H 0 1 N N N 21.190 0.510 1.140 -4.215 -2.911 1.268 H4 7JB 28 7JB H5 H5 H 0 1 N N N 20.140 -0.854 0.627 -5.212 -1.963 0.137 H5 7JB 29 7JB H6 H6 H 0 1 N N N 21.856 -1.156 1.065 -3.517 -2.331 -0.264 H6 7JB 30 7JB H7 H7 H 0 1 N N N 23.004 -2.215 -4.160 -1.716 2.775 -0.140 H7 7JB 31 7JB H8 H8 H 0 1 N N N 25.083 -1.676 -5.351 0.610 3.200 0.548 H8 7JB 32 7JB H9 H9 H 0 1 N N N 25.242 -2.824 -0.547 -0.774 -1.308 -0.944 H9 7JB 33 7JB H10 H10 H 0 1 N N N 32.339 -2.181 -1.987 6.342 -2.239 -0.604 H10 7JB 34 7JB H11 H11 H 0 1 N N N 32.224 -1.628 -4.377 7.029 -0.002 0.138 H11 7JB 35 7JB H12 H12 H 0 1 N N N 30.044 -1.372 -5.497 5.339 1.698 0.699 H12 7JB 36 7JB H13 H13 H 0 1 N N N 20.582 1.696 -0.929 -4.291 0.335 2.987 H13 7JB 37 7JB H14 H14 H 0 1 N N N 20.842 0.921 -2.529 -5.659 -0.507 2.220 H14 7JB 38 7JB H15 H15 H 0 1 N N N 19.562 0.305 -1.430 -4.470 -1.426 3.174 H15 7JB 39 7JB H16 H16 H 0 1 N N N 21.672 -1.237 -2.565 -4.598 1.018 0.530 H16 7JB 40 7JB H17 H17 H 0 1 N N N 30.273 -2.591 -0.700 3.954 -2.809 -0.799 H17 7JB 41 # 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 7JB O24 C23 DOUB N N 1 7JB C21 C20 DOUB Y N 2 7JB C21 C22 SING Y N 3 7JB C23 C22 SING N N 4 7JB C23 C12 SING N N 5 7JB C11 C12 DOUB Y N 6 7JB C11 C10 SING Y N 7 7JB C20 C19 SING Y N 8 7JB C22 C17 DOUB Y N 9 7JB C12 C13 SING Y N 10 7JB C10 C9 DOUB Y N 11 7JB C19 C18 DOUB Y N 12 7JB C17 C18 SING Y N 13 7JB C17 C15 SING N N 14 7JB C13 C14 DOUB Y N 15 7JB C13 C15 SING N N 16 7JB C9 C14 SING Y N 17 7JB C9 S6 SING N N 18 7JB O8 S6 DOUB N N 19 7JB N5 S6 SING N N 20 7JB N5 C2 SING N N 21 7JB C15 O16 DOUB N N 22 7JB C4 C2 SING N N 23 7JB S6 O7 DOUB N N 24 7JB C1 C2 SING N N 25 7JB C2 C3 SING N N 26 7JB C1 H1 SING N N 27 7JB C1 H2 SING N N 28 7JB C1 H3 SING N N 29 7JB C3 H4 SING N N 30 7JB C3 H5 SING N N 31 7JB C3 H6 SING N N 32 7JB C10 H7 SING N N 33 7JB C11 H8 SING N N 34 7JB C14 H9 SING N N 35 7JB C19 H10 SING N N 36 7JB C20 H11 SING N N 37 7JB C21 H12 SING N N 38 7JB C4 H13 SING N N 39 7JB C4 H14 SING N N 40 7JB C4 H15 SING N N 41 7JB N5 H16 SING N N 42 7JB C18 H17 SING N N 43 # 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 7JB InChI InChI 1.03 "InChI=1S/C18H17NO4S/c1-18(2,3)19-24(22,23)11-8-9-14-15(10-11)17(21)13-7-5-4-6-12(13)16(14)20/h4-10,19H,1-3H3" 7JB InChIKey InChI 1.03 LWNJBYGFPRLQHH-UHFFFAOYSA-N 7JB SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)N[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1" 7JB SMILES CACTVS 3.385 "CC(C)(C)N[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1" 7JB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)NS(=O)(=O)c1ccc2c(c1)C(=O)c3ccccc3C2=O" 7JB SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)NS(=O)(=O)c1ccc2c(c1)C(=O)c3ccccc3C2=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 7JB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-~{tert}-butyl-9,10-bis(oxidanylidene)anthracene-2-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7JB "Create component" 2016-11-02 EBI 7JB "Initial release" 2018-11-14 RCSB #