data_9JQ # _chem_comp.id 9JQ _chem_comp.name "2-fluoranyl-3-[6-[(4-fluoranyl-3-oxidanyl-phenyl)-methyl-amino]pyridin-2-yl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 F2 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-26 _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 328.313 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9JQ _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 5O43 _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 9JQ C16 C1 C 0 1 Y N N -17.727 -41.247 -12.911 -3.118 -0.318 -0.268 C16 9JQ 1 9JQ C17 C2 C 0 1 Y N N -17.358 -42.064 -13.962 -3.097 0.973 0.261 C17 9JQ 2 9JQ C18 C3 C 0 1 Y N N -17.280 -43.446 -13.828 -4.225 1.775 0.163 C18 9JQ 3 9JQ C15 C4 C 0 1 Y N N -18.020 -41.864 -11.681 -4.271 -0.792 -0.891 C15 9JQ 4 9JQ C13 C5 C 0 1 Y N N -17.582 -44.078 -12.624 -5.367 1.294 -0.459 C13 9JQ 5 9JQ C11 C6 C 0 1 Y N N -17.548 -37.108 -13.543 0.309 -2.750 0.011 C11 9JQ 6 9JQ C12 C7 C 0 1 Y N N -18.816 -37.692 -13.483 -0.814 -3.262 -0.615 C12 9JQ 7 9JQ C10 C8 C 0 1 Y N N -16.413 -37.893 -13.409 0.272 -1.457 0.527 C10 9JQ 8 9JQ C01 C9 C 0 1 Y N N -14.161 -37.694 -12.463 2.404 -0.329 0.403 C01 9JQ 9 9JQ C02 C10 C 0 1 Y N N -14.550 -37.965 -11.135 2.233 -0.143 -0.963 C02 9JQ 10 9JQ C03 C11 C 0 1 Y N N -13.632 -38.294 -10.137 3.227 0.461 -1.709 C03 9JQ 11 9JQ C04 C12 C 0 1 Y N N -12.293 -38.364 -10.506 4.394 0.882 -1.098 C04 9JQ 12 9JQ F01 F1 F 0 1 N N N -11.389 -38.678 -9.559 5.365 1.472 -1.830 F01 9JQ 13 9JQ C05 C13 C 0 1 Y N N -11.902 -38.119 -11.828 4.570 0.699 0.268 C05 9JQ 14 9JQ O01 O1 O 0 1 N N N -10.591 -38.191 -12.159 5.717 1.113 0.868 O01 9JQ 15 9JQ C06 C14 C 0 1 Y N N -12.810 -37.765 -12.825 3.575 0.093 1.018 C06 9JQ 16 9JQ N01 N1 N 0 1 N N N -15.112 -37.352 -13.433 1.396 -0.936 1.159 N01 9JQ 17 9JQ C07 C15 C 0 1 N N N -14.991 -35.984 -13.932 1.523 -1.022 2.615 C07 9JQ 18 9JQ C08 C16 C 0 1 Y N N -18.927 -39.059 -13.281 -1.944 -2.464 -0.709 C08 9JQ 19 9JQ C09 C17 C 0 1 Y N N -17.756 -39.796 -13.132 -1.915 -1.180 -0.173 C09 9JQ 20 9JQ N02 N2 N 0 1 Y N N -16.528 -39.222 -13.203 -0.821 -0.720 0.422 N02 9JQ 21 9JQ C14 C18 C 0 1 Y N N -17.955 -43.268 -11.542 -5.388 0.014 -0.983 C14 9JQ 22 9JQ F02 F2 F 0 1 N N N -17.051 -41.537 -15.158 -1.984 1.439 0.866 F02 9JQ 23 9JQ O02 O2 O 0 1 N N N -16.911 -44.168 -14.923 -4.210 3.034 0.677 O02 9JQ 24 9JQ H1 H1 H 0 1 N N N -18.298 -41.256 -10.833 -4.291 -1.791 -1.302 H1 9JQ 25 9JQ H2 H2 H 0 1 N N N -17.531 -45.152 -12.527 -6.244 1.920 -0.534 H2 9JQ 26 9JQ H3 H3 H 0 1 N N N -17.452 -36.043 -13.694 1.203 -3.349 0.104 H3 9JQ 27 9JQ H4 H4 H 0 1 N N N -19.702 -37.084 -13.593 -0.810 -4.262 -1.024 H4 9JQ 28 9JQ H5 H5 H 0 1 N N N -15.598 -37.916 -10.881 1.323 -0.472 -1.442 H5 9JQ 29 9JQ H6 H6 H 0 1 N N N -13.948 -38.486 -9.122 3.092 0.604 -2.771 H6 9JQ 30 9JQ H7 H7 H 0 1 N N N -10.084 -38.440 -11.395 5.684 2.023 1.195 H7 9JQ 31 9JQ H8 H8 H 0 1 N N N -12.485 -37.555 -13.833 3.710 -0.051 2.080 H8 9JQ 32 9JQ H9 H9 H 0 1 N N N -13.936 -35.674 -13.903 2.029 -1.951 2.882 H9 9JQ 33 9JQ H10 H10 H 0 1 N N N -15.358 -35.938 -14.968 2.103 -0.175 2.980 H10 9JQ 34 9JQ H11 H11 H 0 1 N N N -15.588 -35.310 -13.301 0.532 -1.006 3.069 H11 9JQ 35 9JQ H12 H12 H 0 1 N N N -19.894 -39.538 -13.240 -2.836 -2.835 -1.192 H12 9JQ 36 9JQ H13 H13 H 0 1 N N N -18.195 -43.723 -10.592 -6.280 -0.356 -1.466 H13 9JQ 37 9JQ H14 H14 H 0 1 N N N -16.896 -45.092 -14.703 -3.916 3.711 0.052 H14 9JQ 38 # 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 9JQ F02 C17 SING N N 1 9JQ O02 C18 SING N N 2 9JQ C17 C18 DOUB Y N 3 9JQ C17 C16 SING Y N 4 9JQ C07 N01 SING N N 5 9JQ C18 C13 SING Y N 6 9JQ C11 C12 DOUB Y N 7 9JQ C11 C10 SING Y N 8 9JQ C12 C08 SING Y N 9 9JQ N01 C10 SING N N 10 9JQ N01 C01 SING N N 11 9JQ C10 N02 DOUB Y N 12 9JQ C08 C09 DOUB Y N 13 9JQ N02 C09 SING Y N 14 9JQ C09 C16 SING N N 15 9JQ C16 C15 DOUB Y N 16 9JQ C06 C01 DOUB Y N 17 9JQ C06 C05 SING Y N 18 9JQ C13 C14 DOUB Y N 19 9JQ C01 C02 SING Y N 20 9JQ O01 C05 SING N N 21 9JQ C05 C04 DOUB Y N 22 9JQ C15 C14 SING Y N 23 9JQ C02 C03 DOUB Y N 24 9JQ C04 C03 SING Y N 25 9JQ C04 F01 SING N N 26 9JQ C15 H1 SING N N 27 9JQ C13 H2 SING N N 28 9JQ C11 H3 SING N N 29 9JQ C12 H4 SING N N 30 9JQ C02 H5 SING N N 31 9JQ C03 H6 SING N N 32 9JQ O01 H7 SING N N 33 9JQ C06 H8 SING N N 34 9JQ C07 H9 SING N N 35 9JQ C07 H10 SING N N 36 9JQ C07 H11 SING N N 37 9JQ C08 H12 SING N N 38 9JQ C14 H13 SING N N 39 9JQ O02 H14 SING N N 40 # 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 9JQ InChI InChI 1.03 "InChI=1S/C18H14F2N2O2/c1-22(11-8-9-13(19)16(24)10-11)17-7-3-5-14(21-17)12-4-2-6-15(23)18(12)20/h2-10,23-24H,1H3" 9JQ InChIKey InChI 1.03 TZILIAOKSRIZHK-UHFFFAOYSA-N 9JQ SMILES_CANONICAL CACTVS 3.385 "CN(c1ccc(F)c(O)c1)c2cccc(n2)c3cccc(O)c3F" 9JQ SMILES CACTVS 3.385 "CN(c1ccc(F)c(O)c1)c2cccc(n2)c3cccc(O)c3F" 9JQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(c1ccc(c(c1)O)F)c2cccc(n2)c3cccc(c3F)O" 9JQ SMILES "OpenEye OEToolkits" 2.0.6 "CN(c1ccc(c(c1)O)F)c2cccc(n2)c3cccc(c3F)O" # 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 9JQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-fluoranyl-3-[6-[(4-fluoranyl-3-oxidanyl-phenyl)-methyl-amino]pyridin-2-yl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9JQ "Create component" 2017-05-26 RCSB 9JQ "Initial release" 2018-06-06 RCSB #