data_I15 # _chem_comp.id I15 _chem_comp.name "5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C16 H9 F N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-08 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 292.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I15 _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 2JLE _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 I15 C1 C1 C 0 1 Y N N -9.151 -12.918 15.694 -9.151 -12.918 15.694 C1 I15 1 I15 C2 C2 C 0 1 Y N N -8.676 -12.383 16.904 -8.676 -12.383 16.904 C2 I15 2 I15 C3 C3 C 0 1 Y N N -8.253 -13.366 14.704 -8.253 -13.366 14.704 C3 I15 3 I15 C4 C4 C 0 1 Y N N -10.514 -13.158 15.192 -10.514 -13.158 15.192 C4 I15 4 I15 O5 O5 O 0 1 N N N -9.608 -11.970 17.843 -9.608 -11.970 17.843 O5 I15 5 I15 C6 C6 C 0 1 Y N N -7.295 -12.234 17.194 -7.295 -12.234 17.194 C6 I15 6 I15 N7 N7 N 0 1 Y N N -9.112 -13.854 13.678 -9.112 -13.854 13.678 N7 I15 7 I15 C8 C8 C 0 1 Y N N -6.917 -13.241 14.947 -6.917 -13.241 14.947 C8 I15 8 I15 N9 N9 N 0 1 Y N N -10.460 -13.718 13.946 -10.460 -13.718 13.946 N9 I15 9 I15 C10 C10 C 0 1 N N N -11.713 -12.866 15.962 -11.713 -12.866 15.962 C10 I15 10 I15 C11 C11 C 0 1 Y N N -9.703 -12.549 19.113 -9.703 -12.549 19.113 C11 I15 11 I15 C12 C12 C 0 1 Y N N -6.398 -12.691 16.163 -6.398 -12.691 16.163 C12 I15 12 I15 C13 C13 C 0 1 Y N N -10.126 -13.871 19.203 -10.126 -13.871 19.203 C13 I15 13 I15 C14 C14 C 0 1 Y N N -9.444 -11.801 20.292 -9.444 -11.801 20.292 C14 I15 14 I15 C15 C15 C 0 1 Y N N -10.285 -14.490 20.385 -10.285 -14.490 20.385 C15 I15 15 I15 C16 C16 C 0 1 Y N N -9.622 -12.496 21.487 -9.622 -12.496 21.487 C16 I15 16 I15 C17 C17 C 0 1 Y N N -9.990 -13.829 21.566 -9.990 -13.829 21.566 C17 I15 17 I15 C18 C18 C 0 1 N N N -10.634 -15.857 20.348 -10.634 -15.857 20.348 C18 I15 18 I15 C19 C19 C 0 1 N N N -9.436 -11.798 22.685 -9.436 -11.798 22.685 C19 I15 19 I15 N23 N23 N 0 1 N N N -9.284 -11.230 23.661 -9.284 -11.230 23.661 N23 I15 20 I15 F1 F1 F 0 1 N N N -6.870 -11.662 18.439 -6.870 -11.662 18.439 F1 I15 21 I15 N1 N1 N 0 1 N N N -10.908 -16.937 20.320 -10.908 -16.937 20.320 N1 I15 22 I15 H7 H7 H 0 1 N N N -8.767 -14.262 12.833 -8.767 -14.262 12.833 H7 I15 23 I15 H8 H8 H 0 1 N N N -6.221 -13.571 14.190 -6.221 -13.571 14.190 H8 I15 24 I15 H101 H101 H 0 0 N N N -11.455 -12.792 17.029 -11.455 -12.792 17.029 H101 I15 25 I15 H102 H102 H 0 0 N N N -12.144 -11.913 15.622 -12.144 -11.913 15.622 H102 I15 26 I15 H103 H103 H 0 0 N N N -12.447 -13.673 15.817 -12.447 -13.672 15.817 H103 I15 27 I15 H12 H12 H 0 1 N N N -5.330 -12.618 16.308 -5.330 -12.618 16.308 H12 I15 28 I15 H13 H13 H 0 1 N N N -10.333 -14.417 18.294 -10.333 -14.417 18.295 H13 I15 29 I15 H14 H14 H 0 1 N N N -9.131 -10.768 20.265 -9.132 -10.768 20.265 H14 I15 30 I15 H17 H17 H 0 1 N N N -10.045 -14.337 22.518 -10.045 -14.337 22.518 H17 I15 31 # 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 I15 C1 C2 SING Y N 1 I15 C1 C3 DOUB Y N 2 I15 C1 C4 SING Y N 3 I15 C2 O5 SING N N 4 I15 C2 C6 DOUB Y N 5 I15 C3 N7 SING Y N 6 I15 C3 C8 SING Y N 7 I15 C4 N9 DOUB Y N 8 I15 C4 C10 SING N N 9 I15 O5 C11 SING N N 10 I15 C6 C12 SING Y N 11 I15 C6 F1 SING N N 12 I15 N7 N9 SING Y N 13 I15 C8 C12 DOUB Y N 14 I15 C11 C13 SING Y N 15 I15 C11 C14 DOUB Y N 16 I15 C13 C15 DOUB Y N 17 I15 C14 C16 SING Y N 18 I15 C15 C17 SING Y N 19 I15 C15 C18 SING N N 20 I15 C16 C17 DOUB Y N 21 I15 C16 C19 SING N N 22 I15 C18 N1 TRIP N N 23 I15 C19 N23 TRIP N N 24 I15 N7 H7 SING N N 25 I15 C8 H8 SING N N 26 I15 C10 H101 SING N N 27 I15 C10 H102 SING N N 28 I15 C10 H103 SING N N 29 I15 C12 H12 SING N N 30 I15 C13 H13 SING N N 31 I15 C14 H14 SING N N 32 I15 C17 H17 SING N N 33 # 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 I15 SMILES ACDLabs 10.04 "N#Cc3cc(Oc1c(F)ccc2c1c(nn2)C)cc(C#N)c3" I15 SMILES_CANONICAL CACTVS 3.341 "Cc1n[nH]c2ccc(F)c(Oc3cc(cc(c3)C#N)C#N)c12" I15 SMILES CACTVS 3.341 "Cc1n[nH]c2ccc(F)c(Oc3cc(cc(c3)C#N)C#N)c12" I15 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c2c(ccc(c2Oc3cc(cc(c3)C#N)C#N)F)[nH]n1" I15 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c2c(ccc(c2Oc3cc(cc(c3)C#N)C#N)F)[nH]n1" I15 InChI InChI 1.03 "InChI=1S/C16H9FN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)" I15 InChIKey InChI 1.03 JYAHFMKZJRVTDT-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 I15 "SYSTEMATIC NAME" ACDLabs 10.04 "5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile" I15 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site I15 "Create component" 2008-09-08 EBI I15 "Modify aromatic_flag" 2011-06-04 RCSB I15 "Modify descriptor" 2011-06-04 RCSB #