data_9N2 # _chem_comp.id 9N2 _chem_comp.name "2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinoline-7-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H9 F N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-08 _chem_comp.pdbx_modified_date 2018-06-01 _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 292.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9N2 _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 5O7C _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 9N2 F F1 F 0 1 N N N -38.456 11.354 -9.587 4.576 2.660 -0.171 F 9N2 1 9N2 C12 C1 C 0 1 Y N N -38.298 12.260 -10.577 3.770 1.577 -0.119 C12 9N2 2 9N2 C11 C2 C 0 1 Y N N -38.308 13.600 -10.275 2.402 1.726 -0.278 C11 9N2 3 9N2 C10 C3 C 0 1 Y N N -38.103 14.508 -11.289 1.574 0.626 -0.226 C10 9N2 4 9N2 C13 C4 C 0 1 Y N N -38.084 11.788 -11.861 4.318 0.314 0.087 C13 9N2 5 9N2 O1 O1 O 0 1 N N N -38.058 10.465 -12.189 5.661 0.173 0.242 O1 9N2 6 9N2 C14 C5 C 0 1 Y N N -37.862 12.712 -12.873 3.496 -0.797 0.135 C14 9N2 7 9N2 C9 C6 C 0 1 Y N N -37.875 14.075 -12.587 2.115 -0.646 -0.014 C9 9N2 8 9N2 C8 C7 C 0 1 N N N -37.604 15.053 -13.668 1.232 -1.827 0.037 C8 9N2 9 9N2 O O2 O 0 1 N N N -37.091 14.679 -14.717 1.711 -2.941 0.109 O 9N2 10 9N2 C7 C8 C 0 1 Y N N -37.957 16.496 -13.461 -0.239 -1.654 -0.001 C7 9N2 11 9N2 C6 C9 C 0 1 Y N N -36.957 17.460 -13.530 -1.061 -2.788 -0.098 C6 9N2 12 9N2 C5 C10 C 0 1 Y N N -37.316 18.769 -13.549 -2.418 -2.642 -0.133 C5 9N2 13 9N2 N1 N1 N 0 1 Y N N -39.249 16.771 -13.349 -0.748 -0.439 0.064 N1 9N2 14 9N2 C15 C11 C 0 1 Y N N -39.624 18.091 -13.383 -2.065 -0.236 0.035 C15 9N2 15 9N2 C4 C12 C 0 1 Y N N -38.673 19.130 -13.499 -2.951 -1.341 -0.068 C4 9N2 16 9N2 C3 C13 C 0 1 Y N N -39.137 20.457 -13.635 -4.339 -1.125 -0.100 C3 9N2 17 9N2 C2 C14 C 0 1 Y N N -40.465 20.734 -13.668 -4.832 0.139 -0.038 C2 9N2 18 9N2 C16 C15 C 0 1 Y N N -41.001 18.407 -13.393 -2.596 1.065 0.104 C16 9N2 19 9N2 C1 C16 C 0 1 Y N N -41.416 19.718 -13.546 -3.967 1.245 0.059 C1 9N2 20 9N2 C C17 C 0 1 N N N -42.819 20.046 -13.616 -4.511 2.568 0.123 C 9N2 21 9N2 N N2 N 0 1 N N N -43.921 20.338 -13.683 -4.943 3.617 0.174 N 9N2 22 9N2 H1 H1 H 0 1 N N N -38.473 13.935 -9.262 1.983 2.708 -0.442 H1 9N2 23 9N2 H2 H2 H 0 1 N N N -38.120 15.566 -11.072 0.507 0.745 -0.349 H2 9N2 24 9N2 H3 H3 H 0 1 N N N -38.223 9.943 -11.413 5.960 0.236 1.159 H3 9N2 25 9N2 H4 H4 H 0 1 N N N -37.679 12.374 -13.882 3.920 -1.777 0.299 H4 9N2 26 9N2 H5 H5 H 0 1 N N N -35.916 17.173 -13.568 -0.621 -3.773 -0.146 H5 9N2 27 9N2 H6 H6 H 0 1 N N N -36.557 19.535 -13.603 -3.066 -3.503 -0.208 H6 9N2 28 9N2 H7 H7 H 0 1 N N N -38.424 21.264 -13.714 -5.015 -1.964 -0.175 H7 9N2 29 9N2 H8 H8 H 0 1 N N N -40.792 21.756 -13.791 -5.900 0.297 -0.063 H8 9N2 30 9N2 H9 H9 H 0 1 N N N -41.733 17.621 -13.281 -1.937 1.917 0.184 H9 9N2 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 9N2 O C8 DOUB N N 1 9N2 N C TRIP N N 2 9N2 C2 C3 DOUB Y N 3 9N2 C2 C1 SING Y N 4 9N2 C8 C7 SING N N 5 9N2 C8 C9 SING N N 6 9N2 C3 C4 SING Y N 7 9N2 C C1 SING N N 8 9N2 C5 C6 DOUB Y N 9 9N2 C5 C4 SING Y N 10 9N2 C1 C16 DOUB Y N 11 9N2 C6 C7 SING Y N 12 9N2 C4 C15 DOUB Y N 13 9N2 C7 N1 DOUB Y N 14 9N2 C16 C15 SING Y N 15 9N2 C15 N1 SING Y N 16 9N2 C14 C9 DOUB Y N 17 9N2 C14 C13 SING Y N 18 9N2 C9 C10 SING Y N 19 9N2 O1 C13 SING N N 20 9N2 C13 C12 DOUB Y N 21 9N2 C10 C11 DOUB Y N 22 9N2 C12 C11 SING Y N 23 9N2 C12 F SING N N 24 9N2 C11 H1 SING N N 25 9N2 C10 H2 SING N N 26 9N2 O1 H3 SING N N 27 9N2 C14 H4 SING N N 28 9N2 C6 H5 SING N N 29 9N2 C5 H6 SING N N 30 9N2 C3 H7 SING N N 31 9N2 C2 H8 SING N N 32 9N2 C16 H9 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 9N2 InChI InChI 1.03 "InChI=1S/C17H9FN2O2/c18-13-5-3-12(8-16(13)21)17(22)14-6-4-11-2-1-10(9-19)7-15(11)20-14/h1-8,21H" 9N2 InChIKey InChI 1.03 LDOZUOMHDNDABQ-UHFFFAOYSA-N 9N2 SMILES_CANONICAL CACTVS 3.385 "Oc1cc(ccc1F)C(=O)c2ccc3ccc(cc3n2)C#N" 9N2 SMILES CACTVS 3.385 "Oc1cc(ccc1F)C(=O)c2ccc3ccc(cc3n2)C#N" 9N2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc2c1ccc(n2)C(=O)c3ccc(c(c3)O)F)C#N" 9N2 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc2c1ccc(n2)C(=O)c3ccc(c(c3)O)F)C#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 9N2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinoline-7-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9N2 "Create component" 2017-06-08 RCSB 9N2 "Initial release" 2018-06-06 RCSB #