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 
# 
