data_FKO # _chem_comp.id FKO _chem_comp.name "3-(2-chlorophenyl)-6-(2-fluorophenoxy)-2H-indazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H12 Cl F N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-18 _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 338.763 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FKO _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 3FKO _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 FKO FAA FAA F 0 1 N N N 40.363 54.547 94.907 5.618 -1.722 -0.247 FAA FKO 1 FKO CAQ CAQ C 0 1 Y N N 39.753 54.905 93.766 5.213 -0.438 -0.363 CAQ FKO 2 FKO CAG CAG C 0 1 Y N N 38.421 54.528 93.566 6.131 0.554 -0.655 CAG FKO 3 FKO CAC CAC C 0 1 Y N N 37.764 54.883 92.388 5.717 1.868 -0.774 CAC FKO 4 FKO CAE CAE C 0 1 Y N N 38.447 55.612 91.413 4.385 2.194 -0.601 CAE FKO 5 FKO CAI CAI C 0 1 Y N N 39.779 55.987 91.617 3.462 1.207 -0.308 CAI FKO 6 FKO CAT CAT C 0 1 Y N N 40.445 55.631 92.791 3.872 -0.113 -0.194 CAT FKO 7 FKO OAP OAP O 0 1 N N N 41.765 56.013 92.972 2.966 -1.086 0.088 OAP FKO 8 FKO CAS CAS C 0 1 Y N N 42.830 55.135 92.943 1.666 -0.722 0.240 CAS FKO 9 FKO CAM CAM C 0 1 Y N N 42.659 53.837 92.465 1.210 -0.389 1.480 CAM FKO 10 FKO CAK CAK C 0 1 Y N N 44.099 55.538 93.388 0.829 -0.692 -0.883 CAK FKO 11 FKO CAL CAL C 0 1 Y N N 45.190 54.654 93.360 -0.477 -0.335 -0.787 CAL FKO 12 FKO CAX CAX C 0 1 Y N N 44.994 53.356 92.882 -1.013 0.015 0.465 CAX FKO 13 FKO CAW CAW C 0 1 Y N N 43.733 52.955 92.441 -0.139 -0.010 1.646 CAW FKO 14 FKO NAO NAO N 0 1 Y N N 43.826 51.675 92.045 -0.876 0.360 2.680 NAO FKO 15 FKO NAN NAN N 0 1 Y N N 45.149 51.259 92.229 -2.180 0.624 2.247 NAN FKO 16 FKO CAV CAV C 0 1 Y N N 45.874 52.278 92.740 -2.272 0.419 0.917 CAV FKO 17 FKO CAU CAU C 0 1 Y N N 47.238 52.178 93.056 -3.480 0.596 0.089 CAU FKO 18 FKO CAR CAR C 0 1 Y N N 48.215 52.906 92.386 -4.064 -0.504 -0.545 CAR FKO 19 FKO CLB CLB CL 0 0 N N N 47.767 54.046 91.081 -3.371 -2.085 -0.361 CLB FKO 20 FKO CAJ CAJ C 0 1 Y N N 47.628 51.302 94.073 -4.049 1.863 -0.061 CAJ FKO 21 FKO CAF CAF C 0 1 Y N N 48.972 51.158 94.424 -5.179 2.021 -0.836 CAF FKO 22 FKO CAD CAD C 0 1 Y N N 49.941 51.899 93.751 -5.749 0.928 -1.465 CAD FKO 23 FKO CAH CAH C 0 1 Y N N 49.558 52.774 92.735 -5.195 -0.331 -1.318 CAH FKO 24 FKO HAG HAG H 0 1 N N N 37.901 53.962 94.324 7.173 0.303 -0.790 HAG FKO 25 FKO HAC HAC H 0 1 N N N 36.735 54.596 92.231 6.435 2.641 -1.002 HAC FKO 26 FKO HAE HAE H 0 1 N N N 37.945 55.888 90.497 4.064 3.221 -0.693 HAE FKO 27 FKO HAI HAI H 0 1 N N N 40.297 56.557 90.860 2.422 1.462 -0.174 HAI FKO 28 FKO HAM HAM H 0 1 N N N 41.690 53.516 92.113 1.876 -0.416 2.329 HAM FKO 29 FKO HAK HAK H 0 1 N N N 44.238 56.543 93.758 1.233 -0.960 -1.848 HAK FKO 30 FKO HAL HAL H 0 1 N N N 46.164 54.972 93.702 -1.101 -0.320 -1.669 HAL FKO 31 FKO HNAN HNAN H 0 0 N N N 45.503 50.349 92.015 -2.909 0.911 2.819 HNAN FKO 32 FKO HAJ HAJ H 0 1 N N N 46.878 50.727 94.596 -3.605 2.717 0.429 HAJ FKO 33 FKO HAF HAF H 0 1 N N N 49.258 50.477 95.212 -5.619 3.000 -0.953 HAF FKO 34 FKO HAD HAD H 0 1 N N N 50.983 51.796 94.015 -6.635 1.058 -2.070 HAD FKO 35 FKO HAH HAH H 0 1 N N N 50.307 53.353 92.215 -5.648 -1.179 -1.809 HAH FKO 36 # 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 FKO FAA CAQ SING N N 1 FKO CAQ CAG DOUB Y N 2 FKO CAQ CAT SING Y N 3 FKO CAG CAC SING Y N 4 FKO CAC CAE DOUB Y N 5 FKO CAE CAI SING Y N 6 FKO CAI CAT DOUB Y N 7 FKO CAT OAP SING N N 8 FKO OAP CAS SING N N 9 FKO CAS CAM DOUB Y N 10 FKO CAS CAK SING Y N 11 FKO CAM CAW SING Y N 12 FKO CAK CAL DOUB Y N 13 FKO CAL CAX SING Y N 14 FKO CAX CAW SING Y N 15 FKO CAX CAV DOUB Y N 16 FKO CAW NAO DOUB Y N 17 FKO NAO NAN SING Y N 18 FKO NAN CAV SING Y N 19 FKO CAV CAU SING Y N 20 FKO CAU CAR DOUB Y N 21 FKO CAU CAJ SING Y N 22 FKO CAR CLB SING N N 23 FKO CAR CAH SING Y N 24 FKO CAJ CAF DOUB Y N 25 FKO CAF CAD SING Y N 26 FKO CAD CAH DOUB Y N 27 FKO CAG HAG SING N N 28 FKO CAC HAC SING N N 29 FKO CAE HAE SING N N 30 FKO CAI HAI SING N N 31 FKO CAM HAM SING N N 32 FKO CAK HAK SING N N 33 FKO CAL HAL SING N N 34 FKO NAN HNAN SING N N 35 FKO CAJ HAJ SING N N 36 FKO CAF HAF SING N N 37 FKO CAD HAD SING N N 38 FKO CAH HAH SING N N 39 # 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 FKO SMILES ACDLabs 10.04 "Fc4ccccc4Oc3ccc1c(nnc1c2ccccc2Cl)c3" FKO SMILES_CANONICAL CACTVS 3.341 "Fc1ccccc1Oc2ccc3c([nH]nc3c2)c4ccccc4Cl" FKO SMILES CACTVS 3.341 "Fc1ccccc1Oc2ccc3c([nH]nc3c2)c4ccccc4Cl" FKO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)c2c3ccc(cc3n[nH]2)Oc4ccccc4F)Cl" FKO SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)c2c3ccc(cc3n[nH]2)Oc4ccccc4F)Cl" FKO InChI InChI 1.03 "InChI=1S/C19H12ClFN2O/c20-15-6-2-1-5-13(15)19-14-10-9-12(11-17(14)22-23-19)24-18-8-4-3-7-16(18)21/h1-11H,(H,22,23)" FKO InChIKey InChI 1.03 QDPZIIDGFJHLRY-UHFFFAOYSA-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 FKO "SYSTEMATIC NAME" ACDLabs 10.04 "3-(2-chlorophenyl)-6-(2-fluorophenoxy)-2H-indazole" FKO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(2-chlorophenyl)-6-(2-fluorophenoxy)-2H-indazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FKO "Create component" 2008-12-18 RCSB FKO "Modify aromatic_flag" 2011-06-04 RCSB FKO "Modify descriptor" 2011-06-04 RCSB #