data_XAF # _chem_comp.id XAF _chem_comp.name "2-[4-[2-fluoranyl-5-[3-(6-methylpyridin-2-yl)-1~{H}-pyrazol-4-yl]phenyl]phenyl]sulfonylethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H20 F N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-11 _chem_comp.pdbx_modified_date 2019-02-22 _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 437.487 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XAF _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 6J0O _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 XAF F1 F1 F 0 1 N N N -32.524 5.861 -8.963 -0.024 -2.646 1.848 F1 XAF 1 XAF C9 C1 C 0 1 Y N N -32.752 4.576 -8.643 -0.794 -1.579 1.540 C9 XAF 2 XAF C8 C2 C 0 1 Y N N -33.867 3.877 -9.185 -2.134 -1.573 1.881 C8 XAF 3 XAF C10 C3 C 0 1 Y N N -31.886 3.927 -7.753 -0.234 -0.482 0.883 C10 XAF 4 XAF C11 C4 C 0 1 Y N N -32.105 2.558 -7.458 -1.029 0.616 0.567 C11 XAF 5 XAF C12 C5 C 0 1 Y N N -33.229 1.811 -7.954 -2.378 0.613 0.909 C12 XAF 6 XAF C15 C6 C 0 1 Y N N -33.373 0.368 -7.635 -3.231 1.781 0.575 C15 XAF 7 XAF C17 C7 C 0 1 Y N N -33.113 -0.341 -6.424 -4.486 1.741 -0.083 C17 XAF 8 XAF C21 C8 C 0 1 Y N N -32.784 0.247 -5.089 -5.183 0.523 -0.561 C21 XAF 9 XAF C20 C9 C 0 1 Y N N -33.850 0.493 -4.182 -6.569 0.533 -0.709 C20 XAF 10 XAF C19 C10 C 0 1 Y N N -33.606 1.047 -2.925 -7.206 -0.611 -1.156 C19 XAF 11 XAF N3 N1 N 0 1 Y N N -31.507 0.548 -4.780 -4.482 -0.566 -0.850 N3 XAF 12 XAF C22 C11 C 0 1 Y N N -31.270 1.080 -3.548 -5.064 -1.668 -1.277 C22 XAF 13 XAF C23 C12 C 0 1 N N N -29.841 1.413 -3.191 -4.223 -2.878 -1.592 C23 XAF 14 XAF C18 C13 C 0 1 Y N N -32.272 1.342 -2.630 -6.435 -1.730 -1.441 C18 XAF 15 XAF N2 N2 N 0 1 Y N N -33.289 -1.660 -6.578 -4.922 2.977 -0.192 N2 XAF 16 XAF N1 N3 N 0 1 Y N N -33.596 -1.866 -7.892 -3.975 3.833 0.382 N1 XAF 17 XAF C16 C14 C 0 1 Y N N -33.658 -0.651 -8.539 -2.953 3.086 0.849 C16 XAF 18 XAF C7 C15 C 0 1 Y N N -34.066 2.520 -8.851 -2.926 -0.486 1.569 C7 XAF 19 XAF C1 C16 C 0 1 Y N N -30.664 4.627 -7.201 1.205 -0.486 0.522 C1 XAF 20 XAF C6 C17 C 0 1 Y N N -29.852 5.518 -7.986 1.603 -0.160 -0.773 C6 XAF 21 XAF C5 C18 C 0 1 Y N N -28.649 6.061 -7.414 2.943 -0.165 -1.103 C5 XAF 22 XAF C4 C19 C 0 1 Y N N -28.328 5.696 -6.129 3.891 -0.492 -0.150 C4 XAF 23 XAF C3 C20 C 0 1 Y N N -29.068 4.824 -5.319 3.502 -0.816 1.137 C3 XAF 24 XAF C2 C21 C 0 1 Y N N -30.231 4.239 -5.912 2.165 -0.809 1.480 C2 XAF 25 XAF S1 S1 S 0 1 N N N -26.803 6.370 -5.474 5.600 -0.497 -0.578 S1 XAF 26 XAF O1 O1 O 0 1 N N N -26.730 7.642 -6.153 6.187 -1.416 0.333 O1 XAF 27 XAF O2 O2 O 0 1 N N N -26.809 6.161 -4.005 5.610 -0.745 -1.977 O2 XAF 28 XAF C13 C22 C 0 1 N N N -25.422 5.249 -6.014 6.159 1.193 -0.227 C13 XAF 29 XAF C14 C23 C 0 1 N N N -25.141 5.357 -7.530 7.647 1.317 -0.562 C14 XAF 30 XAF O3 O3 O 0 1 N N N -25.983 4.391 -8.157 8.087 2.648 -0.286 O3 XAF 31 XAF H1 H1 H 0 1 N N N -34.556 4.381 -9.847 -2.563 -2.422 2.393 H1 XAF 32 XAF H2 H2 H 0 1 N N N -31.390 2.049 -6.828 -0.600 1.467 0.059 H2 XAF 33 XAF H3 H3 H 0 1 N N N -34.862 0.248 -4.469 -7.138 1.422 -0.477 H3 XAF 34 XAF H4 H4 H 0 1 N N N -34.402 1.237 -2.220 -8.279 -0.633 -1.280 H4 XAF 35 XAF H5 H5 H 0 1 N N N -29.183 1.157 -4.034 -4.122 -3.493 -0.697 H5 XAF 36 XAF H6 H6 H 0 1 N N N -29.758 2.488 -2.975 -4.703 -3.459 -2.379 H6 XAF 37 XAF H7 H7 H 0 1 N N N -29.541 0.837 -2.303 -3.236 -2.558 -1.926 H7 XAF 38 XAF H8 H8 H 0 1 N N N -32.020 1.779 -1.675 -6.902 -2.638 -1.792 H8 XAF 39 XAF H11 H11 H 0 1 N N N -34.897 1.997 -9.301 -3.972 -0.486 1.837 H11 XAF 40 XAF H12 H12 H 0 1 N N N -30.142 5.776 -8.994 0.863 0.095 -1.518 H12 XAF 41 XAF H13 H13 H 0 1 N N N -28.019 6.734 -7.976 3.252 0.086 -2.106 H13 XAF 42 XAF H14 H14 H 0 1 N N N -28.776 4.606 -4.302 4.247 -1.071 1.877 H14 XAF 43 XAF H15 H15 H 0 1 N N N -30.786 3.490 -5.367 1.863 -1.058 2.486 H15 XAF 44 XAF H16 H16 H 0 1 N N N -25.696 4.210 -5.778 5.590 1.897 -0.833 H16 XAF 45 XAF H17 H17 H 0 1 N N N -24.509 5.522 -5.464 6.005 1.414 0.829 H17 XAF 46 XAF H18 H18 H 0 1 N N N -24.084 5.136 -7.739 8.216 0.613 0.044 H18 XAF 47 XAF H19 H19 H 0 1 N N N -25.383 6.367 -7.892 7.801 1.096 -1.618 H19 XAF 48 XAF H20 H20 H 0 1 N N N -25.849 4.416 -9.097 9.023 2.800 -0.475 H20 XAF 49 XAF H9 H9 H 0 1 N N N -33.751 -2.757 -8.318 -4.043 4.799 0.438 H9 XAF 50 XAF H10 H10 H 0 1 N N N -33.891 -0.511 -9.584 -2.069 3.457 1.347 H10 XAF 51 # # 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 XAF C8 C7 DOUB Y N 1 XAF C8 C9 SING Y N 2 XAF F1 C9 SING N N 3 XAF C7 C12 SING Y N 4 XAF C9 C10 DOUB Y N 5 XAF C16 N1 SING Y N 6 XAF C16 C15 DOUB Y N 7 XAF O3 C14 SING N N 8 XAF C6 C5 DOUB Y N 9 XAF C6 C1 SING Y N 10 XAF C12 C15 SING N N 11 XAF C12 C11 DOUB Y N 12 XAF N1 N2 SING Y N 13 XAF C10 C11 SING Y N 14 XAF C10 C1 SING N N 15 XAF C15 C17 SING Y N 16 XAF C14 C13 SING N N 17 XAF C5 C4 SING Y N 18 XAF C1 C2 DOUB Y N 19 XAF N2 C17 DOUB Y N 20 XAF C17 C21 SING N N 21 XAF O1 S1 DOUB N N 22 XAF C4 S1 SING N N 23 XAF C4 C3 DOUB Y N 24 XAF C13 S1 SING N N 25 XAF C2 C3 SING Y N 26 XAF S1 O2 DOUB N N 27 XAF C21 N3 DOUB Y N 28 XAF C21 C20 SING Y N 29 XAF N3 C22 SING Y N 30 XAF C20 C19 DOUB Y N 31 XAF C22 C23 SING N N 32 XAF C22 C18 DOUB Y N 33 XAF C19 C18 SING Y N 34 XAF C8 H1 SING N N 35 XAF C11 H2 SING N N 36 XAF C20 H3 SING N N 37 XAF C19 H4 SING N N 38 XAF C23 H5 SING N N 39 XAF C23 H6 SING N N 40 XAF C23 H7 SING N N 41 XAF C18 H8 SING N N 42 XAF C7 H11 SING N N 43 XAF C6 H12 SING N N 44 XAF C5 H13 SING N N 45 XAF C3 H14 SING N N 46 XAF C2 H15 SING N N 47 XAF C13 H16 SING N N 48 XAF C13 H17 SING N N 49 XAF C14 H18 SING N N 50 XAF C14 H19 SING N N 51 XAF O3 H20 SING N N 52 XAF N1 H9 SING N N 53 XAF C16 H10 SING N N 54 # # 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 XAF InChI InChI 1.03 "InChI=1S/C23H20FN3O3S/c1-15-3-2-4-22(26-15)23-20(14-25-27-23)17-7-10-21(24)19(13-17)16-5-8-18(9-6-16)31(29,30)12-11-28/h2-10,13-14,28H,11-12H2,1H3,(H,25,27)" XAF InChIKey InChI 1.03 IFQCNLVDAWIXAR-UHFFFAOYSA-N XAF SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(n1)c2n[nH]cc2c3ccc(F)c(c3)c4ccc(cc4)[S](=O)(=O)CCO" XAF SMILES CACTVS 3.385 "Cc1cccc(n1)c2n[nH]cc2c3ccc(F)c(c3)c4ccc(cc4)[S](=O)(=O)CCO" XAF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(n1)c2c(c[nH]n2)c3ccc(c(c3)c4ccc(cc4)S(=O)(=O)CCO)F" XAF SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(n1)c2c(c[nH]n2)c3ccc(c(c3)c4ccc(cc4)S(=O)(=O)CCO)F" # _pdbx_chem_comp_identifier.comp_id XAF _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[4-[2-fluoranyl-5-[3-(6-methylpyridin-2-yl)-1~{H}-pyrazol-4-yl]phenyl]phenyl]sulfonylethanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XAF "Create component" 2019-01-11 RCSB XAF "Initial release" 2019-02-27 RCSB ##