data_7JE # _chem_comp.id 7JE _chem_comp.name "5-(4-fluorophenyl)-~{N}-[[3-[(~{R})-(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 "5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[hydroxy-(1-methylindazol-5-yl)methyl]phenyl]methyl]benzamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-02 _chem_comp.pdbx_modified_date 2021-03-13 _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 7JE _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 7JE C4 C1 C 0 1 Y N N -4.829 8.251 24.086 3.410 -2.769 -1.848 C4 7JE 1 7JE C5 C2 C 0 1 Y N N -4.269 7.640 25.231 3.191 -2.708 -0.484 C5 7JE 2 7JE C6 C3 C 0 1 Y N N -3.588 8.453 26.115 1.960 -3.062 0.034 C6 7JE 3 7JE C7 C4 C 0 1 N N N -2.796 10.570 26.975 -0.395 -3.862 -0.245 C7 7JE 4 7JE C8 C5 C 0 1 N N R -4.253 6.161 25.560 4.296 -2.257 0.437 C8 7JE 5 7JE C10 C6 C 0 1 Y N N -7.090 6.437 28.123 4.905 1.354 -0.451 C10 7JE 6 7JE C13 C7 C 0 1 Y N N -4.946 4.661 27.484 3.726 -0.131 1.588 C13 7JE 7 7JE C15 C8 C 0 1 Y N N -5.833 4.354 28.528 3.725 1.266 1.658 C15 7JE 8 7JE C20 C9 C 0 1 Y N N 1.989 14.577 25.375 -5.035 0.644 0.456 C20 7JE 9 7JE C21 C10 C 0 1 Y N N -0.342 13.149 25.879 -3.387 -1.597 0.344 C21 7JE 10 7JE C22 C11 C 0 1 Y N N -0.396 14.334 25.168 -2.914 -0.362 -0.103 C22 7JE 11 7JE C24 C12 C 0 1 Y N N 0.685 16.311 24.126 -3.230 2.073 -0.504 C24 7JE 12 7JE C28 C13 C 0 1 Y N N 2.025 13.381 26.083 -5.510 -0.579 0.890 C28 7JE 13 7JE C1 C14 C 0 1 Y N N -3.510 9.818 25.910 0.947 -3.476 -0.811 C1 7JE 14 7JE C2 C15 C 0 1 Y N N -4.069 10.445 24.792 1.166 -3.536 -2.174 C2 7JE 15 7JE C3 C16 C 0 1 Y N N -4.755 9.632 23.877 2.396 -3.177 -2.693 C3 7JE 16 7JE O9 O1 O 0 1 N N N -2.914 5.690 25.810 5.553 -2.711 -0.069 O9 7JE 17 7JE C11 C17 C 0 1 Y N N -6.221 6.687 27.080 4.889 -0.011 -0.500 C11 7JE 18 7JE C12 C18 C 0 1 Y N N -5.157 5.824 26.748 4.300 -0.753 0.517 C12 7JE 19 7JE C14 C19 C 0 1 Y N N -6.914 5.249 28.843 4.327 2.016 0.629 C14 7JE 20 7JE C16 C20 C 0 1 Y N N -5.997 3.288 29.473 3.209 2.233 2.622 C16 7JE 21 7JE N17 N1 N 0 1 Y N N -7.044 3.508 30.255 3.509 3.425 2.189 N17 7JE 22 7JE N18 N2 N 0 1 Y N N -7.619 4.697 29.908 4.186 3.336 0.969 N18 7JE 23 7JE N19 N3 N 0 1 N N N -1.561 11.214 26.582 -1.259 -2.681 -0.188 N19 7JE 24 7JE C23 C21 C 0 1 Y N N 0.749 15.061 24.903 -3.735 0.757 -0.041 C23 7JE 25 7JE C25 C22 C 0 1 N N N -1.619 12.490 26.168 -2.516 -2.787 0.287 C25 7JE 26 7JE O26 O2 O 0 1 N N N -2.701 13.100 25.968 -2.933 -3.864 0.668 O26 7JE 27 7JE C27 C23 C 0 1 Y N N 0.850 12.657 26.383 -4.693 -1.705 0.837 C27 7JE 28 7JE O29 O3 O 0 1 N N N 3.234 12.943 26.559 -6.779 -0.683 1.369 O29 7JE 29 7JE O30 O4 O 0 1 N N N 1.047 11.558 27.138 -5.158 -2.903 1.273 O30 7JE 30 7JE C31 C24 C 0 1 Y N N 1.533 17.375 24.428 -4.052 3.197 -0.444 C31 7JE 31 7JE C32 C25 C 0 1 Y N N 1.509 18.583 23.709 -3.579 4.419 -0.876 C32 7JE 32 7JE C33 C26 C 0 1 Y N N 0.576 18.659 22.676 -2.289 4.529 -1.369 C33 7JE 33 7JE C34 C27 C 0 1 Y N N -0.293 17.636 22.363 -1.469 3.414 -1.431 C34 7JE 34 7JE C35 C28 C 0 1 Y N N -0.256 16.449 23.092 -1.932 2.190 -0.996 C35 7JE 35 7JE F36 F1 F 0 1 N N N 0.550 19.801 21.953 -1.829 5.727 -1.791 F36 7JE 36 7JE C37 C29 C 0 1 N N N -8.786 5.226 30.601 4.669 4.473 0.180 C37 7JE 37 7JE H1 H1 H 0 1 N N N -5.328 7.635 23.353 4.373 -2.493 -2.253 H1 7JE 38 7JE H2 H2 H 0 1 N N N -3.109 8.016 26.979 1.789 -3.015 1.100 H2 7JE 39 7JE H3 H3 H 0 1 N N N -3.476 11.349 27.350 -0.854 -4.618 -0.883 H3 7JE 40 7JE H4 H4 H 0 1 N N N -2.564 9.864 27.786 -0.264 -4.266 0.759 H4 7JE 41 7JE H5 H5 H 0 1 N N N -4.651 5.625 24.686 4.132 -2.674 1.431 H5 7JE 42 7JE H6 H6 H 0 1 N N N -7.877 7.132 28.375 5.370 1.918 -1.246 H6 7JE 43 7JE H7 H7 H 0 1 N N N -4.116 4.008 27.256 3.267 -0.714 2.372 H7 7JE 44 7JE H8 H8 H 0 1 N N N 2.898 15.129 25.188 -5.672 1.515 0.499 H8 7JE 45 7JE H9 H9 H 0 1 N N N -1.349 14.697 24.814 -1.910 -0.275 -0.492 H9 7JE 46 7JE H10 H10 H 0 1 N N N -3.977 11.510 24.639 0.374 -3.859 -2.834 H10 7JE 47 7JE H11 H11 H 0 1 N N N -5.226 10.073 23.011 2.567 -3.224 -3.759 H11 7JE 48 7JE H12 H12 H 0 1 N N N -2.937 4.762 26.013 5.765 -2.379 -0.952 H12 7JE 49 7JE H13 H13 H 0 1 N N N -6.362 7.582 26.493 5.338 -0.521 -1.339 H13 7JE 50 7JE H14 H14 H 0 1 N N N -5.354 2.423 29.539 2.685 2.002 3.537 H14 7JE 51 7JE H15 H15 H 0 1 N N N -0.690 10.723 26.618 -0.927 -1.822 -0.492 H15 7JE 52 7JE H16 H16 H 0 1 N N N 3.114 12.121 27.020 -7.439 -0.888 0.693 H16 7JE 53 7JE H17 H17 H 0 1 N N N 1.972 11.470 27.335 -5.001 -3.068 2.212 H17 7JE 54 7JE H18 H18 H 0 1 N N N 2.233 17.268 25.243 -5.058 3.112 -0.059 H18 7JE 55 7JE H19 H19 H 0 1 N N N 2.173 19.402 23.943 -4.214 5.291 -0.829 H19 7JE 56 7JE H20 H20 H 0 1 N N N -1.000 17.754 21.555 -0.464 3.505 -1.817 H20 7JE 57 7JE H21 H21 H 0 1 N N N -0.942 15.646 22.865 -1.292 1.321 -1.045 H21 7JE 58 7JE H22 H22 H 0 1 N N N -9.087 4.530 31.397 3.891 4.788 -0.516 H22 7JE 59 7JE H23 H23 H 0 1 N N N -8.539 6.203 31.042 4.916 5.299 0.847 H23 7JE 60 7JE H24 H24 H 0 1 N N N -9.614 5.346 29.886 5.558 4.177 -0.377 H24 7JE 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 7JE F36 C33 SING N N 1 7JE C34 C33 DOUB Y N 2 7JE C34 C35 SING Y N 3 7JE C33 C32 SING Y N 4 7JE C35 C24 DOUB Y N 5 7JE C32 C31 DOUB Y N 6 7JE C3 C4 DOUB Y N 7 7JE C3 C2 SING Y N 8 7JE C4 C5 SING Y N 9 7JE C24 C31 SING Y N 10 7JE C24 C23 SING N N 11 7JE C2 C1 DOUB Y N 12 7JE C23 C22 DOUB Y N 13 7JE C23 C20 SING Y N 14 7JE C22 C21 SING Y N 15 7JE C5 C8 SING N N 16 7JE C5 C6 DOUB Y N 17 7JE C20 C28 DOUB Y N 18 7JE C8 O9 SING N N 19 7JE C8 C12 SING N N 20 7JE C21 C25 SING N N 21 7JE C21 C27 DOUB Y N 22 7JE C1 C6 SING Y N 23 7JE C1 C7 SING N N 24 7JE O26 C25 DOUB N N 25 7JE C28 C27 SING Y N 26 7JE C28 O29 SING N N 27 7JE C25 N19 SING N N 28 7JE C27 O30 SING N N 29 7JE N19 C7 SING N N 30 7JE C12 C11 DOUB Y N 31 7JE C12 C13 SING Y N 32 7JE C11 C10 SING Y N 33 7JE C13 C15 DOUB Y N 34 7JE C10 C14 DOUB Y N 35 7JE C15 C14 SING Y N 36 7JE C15 C16 SING Y N 37 7JE C14 N18 SING Y N 38 7JE C16 N17 DOUB Y N 39 7JE N18 N17 SING Y N 40 7JE N18 C37 SING N N 41 7JE C4 H1 SING N N 42 7JE C6 H2 SING N N 43 7JE C7 H3 SING N N 44 7JE C7 H4 SING N N 45 7JE C8 H5 SING N N 46 7JE C10 H6 SING N N 47 7JE C13 H7 SING N N 48 7JE C20 H8 SING N N 49 7JE C22 H9 SING N N 50 7JE C2 H10 SING N N 51 7JE C3 H11 SING N N 52 7JE O9 H12 SING N N 53 7JE C11 H13 SING N N 54 7JE C16 H14 SING N N 55 7JE N19 H15 SING N N 56 7JE O29 H16 SING N N 57 7JE O30 H17 SING N N 58 7JE C31 H18 SING N N 59 7JE C32 H19 SING N N 60 7JE C34 H20 SING N N 61 7JE C35 H21 SING N N 62 7JE C37 H22 SING N N 63 7JE C37 H23 SING N N 64 7JE 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 7JE 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-/m1/s1" 7JE InChIKey InChI 1.03 AYTCJOWSEKPFCS-HHHXNRCGSA-N 7JE SMILES_CANONICAL CACTVS 3.385 "Cn1ncc2cc(ccc12)[C@H](O)c3cccc(CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)c3" 7JE SMILES CACTVS 3.385 "Cn1ncc2cc(ccc12)[CH](O)c3cccc(CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)c3" 7JE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c2ccc(cc2cn1)[C@@H](c3cccc(c3)CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O" 7JE SMILES "OpenEye OEToolkits" 2.0.6 "Cn1c2ccc(cc2cn1)C(c3cccc(c3)CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O" # _pdbx_chem_comp_identifier.comp_id 7JE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "5-(4-fluorophenyl)-~{N}-[[3-[(~{R})-(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 7JE "Create component" 2016-11-02 RCSB 7JE "Initial release" 2017-11-22 RCSB 7JE "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7JE _pdbx_chem_comp_synonyms.name "5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[hydroxy-(1-methylindazol-5-yl)methyl]phenyl]methyl]benzamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##