data_8LF # _chem_comp.id 8LF _chem_comp.name "~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-methyl-benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H15 N O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-31 _chem_comp.pdbx_modified_date 2018-08-03 _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 409.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8LF _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 5Y35 _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 8LF CAQ C1 C 0 1 Y N N -16.696 72.111 18.014 4.382 0.271 0.577 CAQ 8LF 1 8LF CAR C2 C 0 1 Y N N -15.864 71.558 18.980 4.626 0.981 1.738 CAR 8LF 2 8LF CAS C3 C 0 1 Y N N -15.193 72.373 19.885 3.765 1.990 2.125 CAS 8LF 3 8LF CAT C4 C 0 1 N N N -14.336 71.811 20.824 4.030 2.763 3.391 CAT 8LF 4 8LF CAU C5 C 0 1 Y N N -15.375 73.749 19.851 2.660 2.290 1.351 CAU 8LF 5 8LF CAV C6 C 0 1 Y N N -16.228 74.299 18.900 2.416 1.581 0.190 CAV 8LF 6 8LF CAP C7 C 0 1 Y N N -16.923 73.481 17.996 3.280 0.575 -0.200 CAP 8LF 7 8LF SAM S1 S 0 1 N N N -18.060 74.263 16.713 2.969 -0.329 -1.680 SAM 8LF 8 8LF OAN O1 O 0 1 N N N -19.274 73.378 16.438 2.172 0.511 -2.504 OAN 8LF 9 8LF OAO O2 O 0 1 N N N -17.276 74.501 15.416 4.219 -0.864 -2.094 OAO 8LF 10 8LF NAL N1 N 0 1 N N N -18.476 75.816 17.362 2.019 -1.623 -1.274 NAL 8LF 11 8LF CAK C8 C 0 1 Y N N -19.109 75.762 18.557 0.764 -1.414 -0.703 CAK 8LF 12 8LF CAW C9 C 0 1 Y N N -19.492 74.548 19.126 -0.008 -0.328 -1.107 CAW 8LF 13 8LF CAX C10 C 0 1 Y N N -20.142 74.465 20.349 -1.259 -0.117 -0.541 CAX 8LF 14 8LF CAY C11 C 0 1 N N N -20.447 73.214 20.868 -2.088 1.031 -0.962 CAY 8LF 15 8LF OAZ O3 O 0 1 N N N -20.147 72.188 20.261 -1.601 1.935 -1.613 OAZ 8LF 16 8LF CBA C12 C 0 1 Y N N -21.102 73.118 22.082 -3.517 1.066 -0.582 CBA 8LF 17 8LF CBB C13 C 0 1 Y N N -21.398 71.856 22.589 -4.389 1.964 -1.189 CBB 8LF 18 8LF CBC C14 C 0 1 Y N N -22.052 71.747 23.806 -5.723 1.983 -0.821 CBC 8LF 19 8LF CAA C15 C 0 1 Y N N -22.420 72.894 24.503 -6.196 1.114 0.146 CAA 8LF 20 8LF CAB C16 C 0 1 Y N N -22.115 74.153 23.992 -5.341 0.214 0.759 CAB 8LF 21 8LF CAC C17 C 0 1 Y N N -21.455 74.271 22.774 -3.998 0.181 0.400 CAC 8LF 22 8LF CAD C18 C 0 1 N N N -21.149 75.536 22.256 -3.070 -0.776 1.042 CAD 8LF 23 8LF OAE O4 O 0 1 N N N -21.464 76.548 22.883 -3.399 -1.368 2.053 OAE 8LF 24 8LF CAF C19 C 0 1 Y N N -20.487 75.634 21.025 -1.744 -1.004 0.444 CAF 8LF 25 8LF CAG C20 C 0 1 Y N N -20.147 76.859 20.444 -0.964 -2.093 0.843 CAG 8LF 26 8LF OAH O5 O 0 1 N N N -20.478 78.010 21.107 -1.424 -2.951 1.788 OAH 8LF 27 8LF CAI C21 C 0 1 Y N N -19.510 76.930 19.198 0.288 -2.296 0.263 CAI 8LF 28 8LF OAJ O6 O 0 1 N N N -19.155 78.140 18.673 1.047 -3.357 0.644 OAJ 8LF 29 8LF H1 H1 H 0 1 N N N -17.166 71.476 17.278 5.056 -0.517 0.274 H1 8LF 30 8LF H2 H2 H 0 1 N N N -15.738 70.487 19.028 5.490 0.746 2.342 H2 8LF 31 8LF H3 H3 H 0 1 N N N -13.321 71.752 20.405 4.652 3.629 3.164 H3 8LF 32 8LF H4 H4 H 0 1 N N N -14.323 72.436 21.729 3.085 3.096 3.819 H4 8LF 33 8LF H5 H5 H 0 1 N N N -14.686 70.800 21.081 4.547 2.123 4.106 H5 8LF 34 8LF H6 H6 H 0 1 N N N -14.860 74.385 20.555 1.987 3.079 1.653 H6 8LF 35 8LF H7 H7 H 0 1 N N N -16.357 75.370 18.857 1.552 1.816 -0.415 H7 8LF 36 8LF H8 H8 H 0 1 N N N -17.635 76.345 17.475 2.335 -2.526 -1.432 H8 8LF 37 8LF H9 H9 H 0 1 N N N -19.274 73.635 18.593 0.366 0.350 -1.860 H9 8LF 38 8LF H10 H10 H 0 1 N N N -21.120 70.969 22.039 -4.025 2.645 -1.944 H10 8LF 39 8LF H11 H11 H 0 1 N N N -22.276 70.772 24.213 -6.400 2.680 -1.292 H11 8LF 40 8LF H12 H12 H 0 1 N N N -22.944 72.807 25.443 -7.239 1.138 0.424 H12 8LF 41 8LF H13 H13 H 0 1 N N N -22.392 75.040 24.543 -5.716 -0.461 1.514 H13 8LF 42 8LF H14 H14 H 0 1 N N N -20.919 77.792 21.920 -1.927 -3.696 1.431 H14 8LF 43 8LF H15 H15 H 0 1 N N N -19.500 78.836 19.219 1.637 -3.171 1.388 H15 8LF 44 # 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 8LF OAO SAM DOUB N N 1 8LF OAN SAM DOUB N N 2 8LF SAM NAL SING N N 3 8LF SAM CAP SING N N 4 8LF NAL CAK SING N N 5 8LF CAP CAQ DOUB Y N 6 8LF CAP CAV SING Y N 7 8LF CAQ CAR SING Y N 8 8LF CAK CAW DOUB Y N 9 8LF CAK CAI SING Y N 10 8LF OAJ CAI SING N N 11 8LF CAV CAU DOUB Y N 12 8LF CAR CAS DOUB Y N 13 8LF CAW CAX SING Y N 14 8LF CAI CAG DOUB Y N 15 8LF CAU CAS SING Y N 16 8LF CAS CAT SING N N 17 8LF OAZ CAY DOUB N N 18 8LF CAX CAY SING N N 19 8LF CAX CAF DOUB Y N 20 8LF CAG CAF SING Y N 21 8LF CAG OAH SING N N 22 8LF CAY CBA SING N N 23 8LF CAF CAD SING N N 24 8LF CBA CBB DOUB Y N 25 8LF CBA CAC SING Y N 26 8LF CAD CAC SING N N 27 8LF CAD OAE DOUB N N 28 8LF CBB CBC SING Y N 29 8LF CAC CAB DOUB Y N 30 8LF CBC CAA DOUB Y N 31 8LF CAB CAA SING Y N 32 8LF CAQ H1 SING N N 33 8LF CAR H2 SING N N 34 8LF CAT H3 SING N N 35 8LF CAT H4 SING N N 36 8LF CAT H5 SING N N 37 8LF CAU H6 SING N N 38 8LF CAV H7 SING N N 39 8LF NAL H8 SING N N 40 8LF CAW H9 SING N N 41 8LF CBB H10 SING N N 42 8LF CBC H11 SING N N 43 8LF CAA H12 SING N N 44 8LF CAB H13 SING N N 45 8LF OAH H14 SING N N 46 8LF OAJ H15 SING N N 47 # 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 8LF InChI InChI 1.03 "InChI=1S/C21H15NO6S/c1-11-6-8-12(9-7-11)29(27,28)22-16-10-15-17(21(26)20(16)25)19(24)14-5-3-2-4-13(14)18(15)23/h2-10,22,25-26H,1H3" 8LF InChIKey InChI 1.03 VUFVNHBHOYPKGQ-UHFFFAOYSA-N 8LF SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O" 8LF SMILES CACTVS 3.385 "Cc1ccc(cc1)[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O" 8LF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)S(=O)(=O)Nc2cc3c(c(c2O)O)C(=O)c4ccccc4C3=O" 8LF SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(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 8LF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-methyl-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 8LF "Create component" 2017-07-31 RCSB 8LF "Initial release" 2018-08-08 RCSB #