data_5ZM # _chem_comp.id 5ZM _chem_comp.name "5-(4-FLUOROPHENYL)-3,3-DIMETHYL-INDOLIN-2-ONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 F N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-08 _chem_comp.pdbx_modified_date 2015-05-08 _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 255.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5ZM _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 5ALN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5ZM C1 C1 C 0 1 N N N 15.686 9.394 7.145 -3.037 -1.830 -1.258 C1 5ZM 1 5ZM C2 C2 C 0 1 N N N 15.037 8.752 8.250 -2.974 -0.961 -0.000 C2 5ZM 2 5ZM C3 C3 C 0 1 Y N N 15.728 8.986 9.511 -1.718 -0.120 0.000 C3 5ZM 3 5ZM C4 C4 C 0 1 Y N N 17.108 8.777 9.940 -0.381 -0.439 -0.000 C4 5ZM 4 5ZM C5 C5 C 0 1 Y N N 17.463 9.124 11.317 0.575 0.576 -0.000 C5 5ZM 5 5ZM C6 C6 C 0 1 Y N N 16.484 9.659 12.185 0.163 1.908 0.000 C6 5ZM 6 5ZM C7 C7 C 0 1 Y N N 15.152 9.875 11.778 -1.178 2.220 0.001 C7 5ZM 7 5ZM C8 C8 C 0 1 Y N N 14.788 9.527 10.437 -2.136 1.206 0.001 C8 5ZM 8 5ZM N9 N9 N 0 1 N N N 13.569 9.666 9.858 -3.529 1.272 0.001 N9 5ZM 9 5ZM C10 C10 C 0 1 N N N 13.606 9.215 8.514 -4.097 0.054 0.000 C10 5ZM 10 5ZM O11 O11 O 0 1 N N N 12.706 9.181 7.690 -5.286 -0.186 -0.000 O11 5ZM 11 5ZM C12 C12 C 0 1 Y N N 18.722 8.932 11.744 2.020 0.241 -0.000 C12 5ZM 12 5ZM C13 C13 C 0 1 Y N N 19.359 7.533 11.404 2.973 1.258 -0.000 C13 5ZM 13 5ZM C14 C14 C 0 1 Y N N 20.664 7.342 11.835 4.316 0.942 -0.000 C14 5ZM 14 5ZM C15 C15 C 0 1 Y N N 21.371 8.351 12.547 4.718 -0.384 -0.001 C15 5ZM 15 5ZM C16 C16 C 0 1 Y N N 20.792 9.662 12.858 3.774 -1.398 -0.001 C16 5ZM 16 5ZM C17 C17 C 0 1 Y N N 19.477 9.975 12.483 2.428 -1.091 0.006 C17 5ZM 17 5ZM F18 F18 F 0 1 N N N 22.683 7.994 12.916 6.034 -0.689 -0.001 F18 5ZM 18 5ZM C19 C19 C 0 1 N N N 14.758 7.201 8.220 -3.036 -1.833 1.255 C19 5ZM 19 5ZM H11C H11C H 0 0 N N N 15.127 9.187 6.220 -2.170 -2.489 -1.288 H11C 5ZM 20 5ZM H12C H12C H 0 0 N N N 15.718 10.480 7.319 -3.948 -2.428 -1.241 H12C 5ZM 21 5ZM H13C H13C H 0 0 N N N 16.711 9.008 7.048 -3.039 -1.191 -2.141 H13C 5ZM 22 5ZM H191 H191 H 0 0 N N N 14.256 6.900 9.152 -2.186 -2.516 1.266 H191 5ZM 23 5ZM H192 H192 H 0 0 N N N 14.113 6.961 7.362 -3.002 -1.198 2.141 H192 5ZM 24 5ZM H193 H193 H 0 0 N N N 15.710 6.659 8.125 -3.963 -2.407 1.255 H193 5ZM 25 5ZM H4 H4 H 0 1 N N N 17.846 8.378 9.260 -0.072 -1.474 -0.000 H4 5ZM 26 5ZM H6 H6 H 0 1 N N N 16.767 9.911 13.196 0.899 2.699 0.001 H6 5ZM 27 5ZM H7 H7 H 0 1 N N N 14.425 10.292 12.459 -1.489 3.254 0.001 H7 5ZM 28 5ZM H9 H9 H 0 1 N N N 12.759 10.034 10.314 -4.031 2.102 0.001 H9 5ZM 29 5ZM H13 H13 H 0 1 N N N 18.814 6.770 10.869 2.661 2.292 -0.001 H13 5ZM 30 5ZM H17 H17 H 0 1 N N N 19.034 10.931 12.721 1.693 -1.882 0.010 H17 5ZM 31 5ZM H14 H14 H 0 1 N N N 21.156 6.404 11.625 5.055 1.729 -0.000 H14 5ZM 32 5ZM H16 H16 H 0 1 N N N 21.386 10.396 13.383 4.091 -2.430 -0.002 H16 5ZM 33 # 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 5ZM C1 C2 SING N N 1 5ZM C2 C3 SING N N 2 5ZM C2 C10 SING N N 3 5ZM C2 C19 SING N N 4 5ZM C3 C4 SING Y N 5 5ZM C3 C8 DOUB Y N 6 5ZM C4 C5 DOUB Y N 7 5ZM C5 C6 SING Y N 8 5ZM C5 C12 SING N N 9 5ZM C6 C7 DOUB Y N 10 5ZM C7 C8 SING Y N 11 5ZM C8 N9 SING N N 12 5ZM N9 C10 SING N N 13 5ZM C10 O11 DOUB N N 14 5ZM C12 C13 SING Y N 15 5ZM C12 C17 DOUB Y N 16 5ZM C13 C14 DOUB Y N 17 5ZM C14 C15 SING Y N 18 5ZM C15 C16 DOUB Y N 19 5ZM C15 F18 SING N N 20 5ZM C16 C17 SING Y N 21 5ZM C1 H11C SING N N 22 5ZM C1 H12C SING N N 23 5ZM C1 H13C SING N N 24 5ZM C19 H191 SING N N 25 5ZM C19 H192 SING N N 26 5ZM C19 H193 SING N N 27 5ZM C4 H4 SING N N 28 5ZM C6 H6 SING N N 29 5ZM C7 H7 SING N N 30 5ZM N9 H9 SING N N 31 5ZM C13 H13 SING N N 32 5ZM C17 H17 SING N N 33 5ZM C14 H14 SING N N 34 5ZM C16 H16 SING N N 35 # 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 5ZM InChI InChI 1.03 "InChI=1S/C16H14FNO/c1-16(2)13-9-11(5-8-14(13)18-15(16)19)10-3-6-12(17)7-4-10/h3-9H,1-2H3,(H,18,19)" 5ZM InChIKey InChI 1.03 VXOIAVBQYFDIBS-UHFFFAOYSA-N 5ZM SMILES_CANONICAL CACTVS 3.385 "CC1(C)C(=O)Nc2ccc(cc12)c3ccc(F)cc3" 5ZM SMILES CACTVS 3.385 "CC1(C)C(=O)Nc2ccc(cc12)c3ccc(F)cc3" 5ZM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1(c2cc(ccc2NC1=O)c3ccc(cc3)F)C" 5ZM SMILES "OpenEye OEToolkits" 1.7.6 "CC1(c2cc(ccc2NC1=O)c3ccc(cc3)F)C" # 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 5ZM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(4-fluorophenyl)-3,3-dimethyl-1H-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 5ZM "Create component" 2015-03-08 EBI 5ZM "Initial release" 2015-05-13 RCSB #