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 #