data_J88 # _chem_comp.id J88 _chem_comp.name "(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H17 F N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-16 _chem_comp.pdbx_modified_date 2011-06-04 _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 404.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J88 _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 3G9N _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 J88 O1 O1 O 0 1 N N N 18.018 29.610 20.844 2.401 3.539 -0.032 O1 J88 1 J88 N2 N2 N 0 1 N N N 18.776 28.411 20.822 2.568 2.133 -0.001 N2 J88 2 J88 C3 C3 C 0 1 N N N 19.932 28.370 21.438 1.609 1.373 0.446 C3 J88 3 J88 C4 C4 C 0 1 N N N 20.483 29.492 22.208 0.281 1.798 0.961 C4 J88 4 J88 O5 O5 O 0 1 N N N 19.965 30.586 22.273 -0.123 2.941 1.044 O5 J88 5 J88 N6 N6 N 0 1 N N N 21.593 29.060 22.814 -0.393 0.691 1.315 N6 J88 6 J88 C7 C7 C 0 1 N N N 22.419 29.859 23.708 -1.749 0.693 1.871 C7 J88 7 J88 C8 C8 C 0 1 Y N N 23.276 30.848 22.988 -2.751 0.601 0.749 C8 J88 8 J88 C9 C9 C 0 1 Y N N 22.709 31.757 22.119 -3.392 1.739 0.302 C9 J88 9 J88 C10 C10 C 0 1 Y N N 23.511 32.672 21.471 -4.314 1.655 -0.728 C10 J88 10 J88 F11 F11 F 0 1 N N N 22.940 33.543 20.620 -4.940 2.769 -1.167 F11 J88 11 J88 C12 C12 C 0 1 Y N N 24.886 32.686 21.700 -4.594 0.431 -1.309 C12 J88 12 J88 C13 C13 C 0 1 Y N N 25.449 31.771 22.580 -3.953 -0.711 -0.863 C13 J88 13 J88 C14 C14 C 0 1 N N N 26.930 31.766 22.842 -4.269 -2.040 -1.501 C14 J88 14 J88 O15 O15 O 0 1 N N N 27.154 31.160 24.124 -3.250 -2.984 -1.156 O15 J88 15 J88 C16 C16 C 0 1 N N N 26.598 29.839 24.218 -2.954 -3.003 0.245 C16 J88 16 J88 O17 O17 O 0 1 N N N 25.169 29.936 24.106 -2.386 -1.742 0.609 O17 J88 17 J88 C18 C18 C 0 1 Y N N 24.643 30.848 23.233 -3.025 -0.627 0.162 C18 J88 18 J88 C19 C19 C 0 1 Y N N 21.880 27.740 22.500 0.359 -0.459 1.089 C19 J88 19 J88 C20 C20 C 0 1 Y N N 22.954 26.921 22.879 0.073 -1.803 1.301 C20 J88 20 J88 C21 C21 C 0 1 Y N N 23.050 25.616 22.417 1.005 -2.774 0.988 C21 J88 21 J88 C22 C22 C 0 1 Y N N 22.079 25.121 21.571 2.234 -2.431 0.460 C22 J88 22 J88 C23 C23 C 0 1 Y N N 20.993 25.913 21.162 2.544 -1.091 0.238 C23 J88 23 J88 C24 C24 C 0 1 Y N N 20.902 27.252 21.620 1.600 -0.104 0.548 C24 J88 24 J88 C25 C25 C 0 1 Y N N 19.981 25.321 20.235 3.861 -0.713 -0.328 C25 J88 25 J88 C26 C26 C 0 1 Y N N 18.993 26.099 19.624 5.034 -1.222 0.229 C26 J88 26 J88 C27 C27 C 0 1 Y N N 18.071 25.541 18.763 6.257 -0.867 -0.302 C27 J88 27 J88 C28 C28 C 0 1 Y N N 18.124 24.185 18.488 6.321 -0.008 -1.385 C28 J88 28 J88 C29 C29 C 0 1 Y N N 19.087 23.386 19.079 5.161 0.500 -1.941 C29 J88 29 J88 C30 C30 C 0 1 Y N N 20.008 23.952 19.945 3.932 0.148 -1.422 C30 J88 30 J88 HO1 HO1 H 0 1 N N N 17.849 29.862 21.744 3.166 4.018 -0.380 HO1 J88 31 J88 H7 H7 H 0 1 N N N 21.755 30.410 24.390 -1.870 -0.161 2.537 H7 J88 32 J88 H7A H7A H 0 1 N N N 23.089 29.169 24.242 -1.911 1.615 2.428 H7A J88 33 J88 H9 H9 H 0 1 N N N 21.643 31.752 21.947 -3.175 2.695 0.756 H9 J88 34 J88 H12 H12 H 0 1 N N N 25.512 33.407 21.194 -5.313 0.366 -2.112 H12 J88 35 J88 H14 H14 H 0 1 N N N 27.447 31.191 22.060 -5.233 -2.398 -1.139 H14 J88 36 J88 H14A H14A H 0 0 N N N 27.321 32.794 22.834 -4.307 -1.925 -2.584 H14A J88 37 J88 H16 H16 H 0 1 N N N 26.993 29.210 23.407 -3.872 -3.168 0.811 H16 J88 38 J88 H16A H16A H 0 0 N N N 26.870 29.384 25.182 -2.242 -3.800 0.458 H16A J88 39 J88 H20 H20 H 0 1 N N N 23.715 27.311 23.538 -0.883 -2.089 1.714 H20 J88 40 J88 H21 H21 H 0 1 N N N 23.879 24.992 22.718 0.769 -3.815 1.158 H21 J88 41 J88 H22 H22 H 0 1 N N N 22.155 24.104 21.216 2.953 -3.200 0.221 H22 J88 42 J88 H26 H26 H 0 1 N N N 18.951 27.158 19.830 4.985 -1.893 1.074 H26 J88 43 J88 H27 H27 H 0 1 N N N 17.312 26.158 18.306 7.166 -1.261 0.128 H27 J88 44 J88 H28 H28 H 0 1 N N N 17.409 23.748 17.807 7.281 0.267 -1.797 H28 J88 45 J88 H29 H29 H 0 1 N N N 19.120 22.328 18.866 5.217 1.171 -2.785 H29 J88 46 J88 H30 H30 H 0 1 N N N 20.759 23.327 20.404 3.027 0.541 -1.860 H30 J88 47 # 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 J88 O1 N2 SING N N 1 J88 N2 C3 DOUB N N 2 J88 C3 C4 SING N Z 3 J88 C3 C24 SING N N 4 J88 C4 O5 DOUB N N 5 J88 C4 N6 SING N N 6 J88 N6 C7 SING N N 7 J88 N6 C19 SING N N 8 J88 C7 C8 SING N N 9 J88 C8 C9 DOUB Y N 10 J88 C8 C18 SING Y N 11 J88 C9 C10 SING Y N 12 J88 C10 F11 SING N N 13 J88 C10 C12 DOUB Y N 14 J88 C12 C13 SING Y N 15 J88 C13 C14 SING N N 16 J88 C13 C18 DOUB Y N 17 J88 C14 O15 SING N N 18 J88 O15 C16 SING N N 19 J88 C16 O17 SING N N 20 J88 O17 C18 SING N N 21 J88 C19 C20 DOUB Y N 22 J88 C19 C24 SING Y N 23 J88 C20 C21 SING Y N 24 J88 C21 C22 DOUB Y N 25 J88 C22 C23 SING Y N 26 J88 C23 C24 DOUB Y N 27 J88 C23 C25 SING Y N 28 J88 C25 C26 DOUB Y N 29 J88 C25 C30 SING Y N 30 J88 C26 C27 SING Y N 31 J88 C27 C28 DOUB Y N 32 J88 C28 C29 SING Y N 33 J88 C29 C30 DOUB Y N 34 J88 O1 HO1 SING N N 35 J88 C7 H7 SING N N 36 J88 C7 H7A SING N N 37 J88 C9 H9 SING N N 38 J88 C12 H12 SING N N 39 J88 C14 H14 SING N N 40 J88 C14 H14A SING N N 41 J88 C16 H16 SING N N 42 J88 C16 H16A SING N N 43 J88 C20 H20 SING N N 44 J88 C21 H21 SING N N 45 J88 C22 H22 SING N N 46 J88 C26 H26 SING N N 47 J88 C27 H27 SING N N 48 J88 C28 H28 SING N N 49 J88 C29 H29 SING N N 50 J88 C30 H30 SING N N 51 # 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 J88 SMILES ACDLabs 10.04 "O=C3C(=N\O)/c2c(c1ccccc1)cccc2N3Cc5cc(F)cc4c5OCOC4" J88 SMILES_CANONICAL CACTVS 3.341 "O\N=C1/C(=O)N(Cc2cc(F)cc3COCOc23)c4cccc(c5ccccc5)c14" J88 SMILES CACTVS 3.341 "ON=C1C(=O)N(Cc2cc(F)cc3COCOc23)c4cccc(c5ccccc5)c14" J88 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2cccc3c2/C(=N/O)/C(=O)N3Cc4cc(cc5c4OCOC5)F" J88 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2cccc3c2C(=NO)C(=O)N3Cc4cc(cc5c4OCOC5)F" J88 InChI InChI 1.03 "InChI=1S/C23H17FN2O4/c24-17-9-15(22-16(10-17)12-29-13-30-22)11-26-19-8-4-7-18(14-5-2-1-3-6-14)20(19)21(25-28)23(26)27/h1-10,28H,11-13H2/b25-21-" J88 InChIKey InChI 1.03 SZYREAUDQRVVLV-DAFNUICNSA-N # 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 J88 "SYSTEMATIC NAME" ACDLabs 10.04 "(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime" J88 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-hydroxyimino-4-phenyl-indol-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J88 "Create component" 2009-02-16 RCSB J88 "Modify aromatic_flag" 2011-06-04 RCSB J88 "Modify descriptor" 2011-06-04 RCSB #