data_8JE
# 
_chem_comp.id                                    8JE 
_chem_comp.name                                  "5-(4-fluorophenyl)-~{N}-[[3-[(~{S})-(1-methylindazol-5-yl)-oxidanyl-methyl]phenyl]methyl]-2,3-bis(oxidanyl)benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H24 F N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-12-17 
_chem_comp.pdbx_modified_date                    2017-11-17 
_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                        497.517 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8JE 
_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        5P9N 
_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 
8JE C4  C1  C 0 1 Y N N -4.846 8.283  24.071 -2.611  1.403  1.859  C4  8JE 1  
8JE C5  C2  C 0 1 Y N N -4.305 7.639  25.207 -2.525  0.886  0.579  C5  8JE 2  
8JE C6  C3  C 0 1 Y N N -3.612 8.439  26.105 -1.732  -0.218 0.331  C6  8JE 3  
8JE C7  C4  C 0 1 N N N -2.792 10.559 26.963 -0.159  -2.010 1.093  C7  8JE 4  
8JE C8  C5  C 0 1 N N S -4.378 6.140  25.457 -3.298  1.527  -0.545 C8  8JE 5  
8JE C10 C6  C 0 1 Y N N -7.094 6.426  28.114 -6.943  1.326  0.389  C10 8JE 6  
8JE C13 C7  C 0 1 Y N N -4.971 4.637  27.449 -5.128  0.006  -1.260 C13 8JE 7  
8JE C15 C8  C 0 1 Y N N -5.843 4.343  28.512 -6.461  -0.417 -1.217 C15 8JE 8  
8JE C20 C9  C 0 1 Y N N 1.982  14.574 25.377 6.082   -1.212 -0.565 C20 8JE 9  
8JE C21 C10 C 0 1 Y N N -0.341 13.142 25.879 3.509   -2.039 0.104  C21 8JE 10 
8JE C22 C11 C 0 1 Y N N -0.399 14.329 25.171 3.817   -0.678 0.074  C22 8JE 11 
8JE C24 C12 C 0 1 Y N N 0.679  16.310 24.126 5.426   1.181  -0.310 C24 8JE 12 
8JE C28 C13 C 0 1 Y N N 2.021  13.378 26.084 5.784   -2.561 -0.526 C28 8JE 13 
8JE C1  C14 C 0 1 Y N N -3.510 9.808  25.901 -1.024  -0.806 1.363  C1  8JE 14 
8JE C2  C15 C 0 1 Y N N -4.054 10.456 24.786 -1.109  -0.289 2.642  C2  8JE 15 
8JE C3  C16 C 0 1 Y N N -4.749 9.662  23.866 -1.898  0.819  2.889  C3  8JE 16 
8JE O9  O1  O 0 1 N N N -4.976 5.417  24.301 -3.249  2.948  -0.408 O9  8JE 17 
8JE C11 C17 C 0 1 Y N N -6.246 6.660  27.055 -5.638  1.724  0.326  C11 8JE 18 
8JE C12 C18 C 0 1 Y N N -5.190 5.799  26.709 -4.732  1.066  -0.496 C12 8JE 19 
8JE C14 C19 C 0 1 Y N N -6.912 5.247  28.841 -7.377  0.248  -0.379 C14 8JE 20 
8JE C16 C20 C 0 1 Y N N -6.000 3.293  29.471 -7.211  -1.474 -1.887 C16 8JE 21 
8JE N17 N1  N 0 1 Y N N -7.029 3.526  30.267 -8.438  -1.428 -1.452 N17 8JE 22 
8JE N18 N2  N 0 1 Y N N -7.608 4.709  29.918 -8.583  -0.383 -0.534 N18 8JE 23 
8JE N19 N3  N 0 1 N N N -1.560 11.215 26.580 1.194   -1.571 0.742  N19 8JE 24 
8JE C23 C21 C 0 1 Y N N 0.743  15.058 24.904 5.100   -0.266 -0.265 C23 8JE 25 
8JE C25 C22 C 0 1 N N N -1.616 12.486 26.167 2.146   -2.481 0.458  C25 8JE 26 
8JE O26 O2  O 0 1 N N N -2.693 13.098 25.966 1.882   -3.668 0.492  O26 8JE 27 
8JE C27 C23 C 0 1 Y N N 0.848  12.653 26.383 4.499   -2.983 -0.192 C27 8JE 28 
8JE O29 O3  O 0 1 N N N 3.230  12.939 26.560 6.746   -3.478 -0.814 O29 8JE 29 
8JE O30 O4  O 0 1 N N N 1.053  11.558 27.136 4.205   -4.308 -0.164 O30 8JE 30 
8JE C31 C24 C 0 1 Y N N 1.529  17.373 24.422 6.712   1.597  -0.650 C31 8JE 31 
8JE C32 C25 C 0 1 Y N N 1.509  18.582 23.706 7.011   2.943  -0.689 C32 8JE 32 
8JE C33 C26 C 0 1 Y N N 0.575  18.658 22.677 6.036   3.881  -0.392 C33 8JE 33 
8JE C34 C27 C 0 1 Y N N -0.294 17.637 22.365 4.756   3.471  -0.053 C34 8JE 34 
8JE C35 C28 C 0 1 Y N N -0.261 16.450 23.092 4.446   2.127  -0.016 C35 8JE 35 
8JE F36 F1  F 0 1 N N N 0.553  19.798 21.955 6.333   5.198  -0.431 F36 8JE 36 
8JE C37 C29 C 0 1 N N N -8.782 5.226  30.611 -9.826  -0.021 0.152  C37 8JE 37 
8JE H1  H1  H 0 1 N N N -5.356 7.684  23.330 -3.232  2.265  2.052  H1  8JE 38 
8JE H2  H2  H 0 1 N N N -3.147 7.992  26.971 -1.665  -0.622 -0.668 H2  8JE 39 
8JE H3  H3  H 0 1 N N N -3.476 11.332 27.344 -0.118  -2.635 1.985  H3  8JE 40 
8JE H4  H4  H 0 1 N N N -2.554 9.850  27.769 -0.581  -2.582 0.267  H4  8JE 41 
8JE H5  H5  H 0 1 N N N -3.353 5.769  25.607 -2.856  1.239  -1.500 H5  8JE 42 
8JE H6  H6  H 0 1 N N N -7.872 7.129  28.373 -7.637  1.843  1.035  H6  8JE 43 
8JE H7  H7  H 0 1 N N N -4.150 3.978  27.211 -4.418  -0.498 -1.899 H7  8JE 44 
8JE H8  H8  H 0 1 N N N 2.891  15.128 25.191 7.079   -0.889 -0.824 H8  8JE 45 
8JE H9  H9  H 0 1 N N N -1.354 14.692 24.821 3.059   0.054  0.310  H9  8JE 46 
8JE H10 H10 H 0 1 N N N -3.943 11.521 24.642 -0.555  -0.748 3.448  H10 8JE 47 
8JE H11 H11 H 0 1 N N N -5.209 10.114 23.000 -1.965  1.222  3.888  H11 8JE 48 
8JE H12 H12 H 0 1 N N N -5.006 4.487  24.490 -3.626  3.276  0.420  H12 8JE 49 
8JE H13 H13 H 0 1 N N N -6.400 7.549  26.461 -5.306  2.560  0.924  H13 8JE 50 
8JE H14 H14 H 0 1 N N N -5.362 2.424  29.536 -6.816  -2.179 -2.603 H14 8JE 51 
8JE H15 H15 H 0 1 N N N -0.687 10.729 26.623 1.405   -0.624 0.714  H15 8JE 52 
8JE H16 H16 H 0 1 N N N 3.110  12.116 27.020 7.255   -3.769 -0.045 H16 8JE 53 
8JE H17 H17 H 0 1 N N N 1.979  11.476 27.331 3.895   -4.660 -1.010 H17 8JE 54 
8JE H18 H18 H 0 1 N N N 2.232  17.264 25.235 7.473   0.866  -0.882 H18 8JE 55 
8JE H19 H19 H 0 1 N N N 2.175  19.399 23.939 8.007   3.266  -0.953 H19 8JE 56 
8JE H20 H20 H 0 1 N N N -1.001 17.757 21.557 3.999   4.206  0.178  H20 8JE 57 
8JE H21 H21 H 0 1 N N N -0.948 15.649 22.864 3.449   1.809  0.248  H21 8JE 58 
8JE H22 H22 H 0 1 N N N -9.078 4.525  31.405 -10.371 0.711  -0.445 H22 8JE 59 
8JE H23 H23 H 0 1 N N N -8.544 6.204  31.056 -10.440 -0.911 0.285  H23 8JE 60 
8JE H24 H24 H 0 1 N N N -9.609 5.340  29.895 -9.592  0.408  1.127  H24 8JE 61 
# 
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 
8JE F36 C33 SING N N 1  
8JE C34 C33 DOUB Y N 2  
8JE C34 C35 SING Y N 3  
8JE C33 C32 SING Y N 4  
8JE C35 C24 DOUB Y N 5  
8JE C32 C31 DOUB Y N 6  
8JE C3  C4  DOUB Y N 7  
8JE C3  C2  SING Y N 8  
8JE C4  C5  SING Y N 9  
8JE C24 C31 SING Y N 10 
8JE C24 C23 SING N N 11 
8JE O9  C8  SING N N 12 
8JE C2  C1  DOUB Y N 13 
8JE C23 C22 DOUB Y N 14 
8JE C23 C20 SING Y N 15 
8JE C22 C21 SING Y N 16 
8JE C5  C8  SING N N 17 
8JE C5  C6  DOUB Y N 18 
8JE C20 C28 DOUB Y N 19 
8JE C8  C12 SING N N 20 
8JE C21 C25 SING N N 21 
8JE C21 C27 DOUB Y N 22 
8JE C1  C6  SING Y N 23 
8JE C1  C7  SING N N 24 
8JE O26 C25 DOUB N N 25 
8JE C28 C27 SING Y N 26 
8JE C28 O29 SING N N 27 
8JE C25 N19 SING N N 28 
8JE C27 O30 SING N N 29 
8JE N19 C7  SING N N 30 
8JE C12 C11 DOUB Y N 31 
8JE C12 C13 SING Y N 32 
8JE C11 C10 SING Y N 33 
8JE C13 C15 DOUB Y N 34 
8JE C10 C14 DOUB Y N 35 
8JE C15 C14 SING Y N 36 
8JE C15 C16 SING Y N 37 
8JE C14 N18 SING Y N 38 
8JE C16 N17 DOUB Y N 39 
8JE N18 N17 SING Y N 40 
8JE N18 C37 SING N N 41 
8JE C4  H1  SING N N 42 
8JE C6  H2  SING N N 43 
8JE C7  H3  SING N N 44 
8JE C7  H4  SING N N 45 
8JE C8  H5  SING N N 46 
8JE C10 H6  SING N N 47 
8JE C13 H7  SING N N 48 
8JE C20 H8  SING N N 49 
8JE C22 H9  SING N N 50 
8JE C2  H10 SING N N 51 
8JE C3  H11 SING N N 52 
8JE O9  H12 SING N N 53 
8JE C11 H13 SING N N 54 
8JE C16 H14 SING N N 55 
8JE N19 H15 SING N N 56 
8JE O29 H16 SING N N 57 
8JE O30 H17 SING N N 58 
8JE C31 H18 SING N N 59 
8JE C32 H19 SING N N 60 
8JE C34 H20 SING N N 61 
8JE C35 H21 SING N N 62 
8JE C37 H22 SING N N 63 
8JE C37 H23 SING N N 64 
8JE C37 H24 SING N N 65 
# 
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 
8JE InChI            InChI                1.03  "InChI=1S/C29H24FN3O4/c1-33-25-10-7-20(12-22(25)16-32-33)27(35)19-4-2-3-17(11-19)15-31-29(37)24-13-21(14-26(34)28(24)36)18-5-8-23(30)9-6-18/h2-14,16,27,34-36H,15H2,1H3,(H,31,37)/t27-/m0/s1" 
8JE InChIKey         InChI                1.03  AYTCJOWSEKPFCS-MHZLTWQESA-N                                                                                                                                                                   
8JE SMILES_CANONICAL CACTVS               3.385 "Cn1ncc2cc(ccc12)[C@@H](O)c3cccc(CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)c3"                                                                                                                         
8JE SMILES           CACTVS               3.385 "Cn1ncc2cc(ccc12)[CH](O)c3cccc(CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)c3"                                                                                                                           
8JE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c2ccc(cc2cn1)[C@H](c3cccc(c3)CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O"                                                                                                                          
8JE SMILES           "OpenEye OEToolkits" 2.0.6 "Cn1c2ccc(cc2cn1)C(c3cccc(c3)CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)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 
8JE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(4-fluorophenyl)-~{N}-[[3-[(~{S})-(1-methylindazol-5-yl)-oxidanyl-methyl]phenyl]methyl]-2,3-bis(oxidanyl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8JE "Create component" 2016-12-17 RCSB 
8JE "Initial release"  2017-11-22 RCSB 
# 
