data_294 # _chem_comp.id 294 _chem_comp.name "N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 F3 N O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-14 _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 445.410 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 294 _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 3B8Z _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 294 C10 C10 C 0 1 N N N 16.754 2.275 -7.510 5.137 1.229 -0.740 C10 294 1 294 C14 C14 C 0 1 Y N N 14.925 3.173 -4.575 1.489 -0.834 -0.844 C14 294 2 294 C15 C15 C 0 1 Y N N 14.855 2.857 -3.236 0.349 -0.063 -0.984 C15 294 3 294 C16 C16 C 0 1 Y N N 13.653 2.415 -2.715 -0.845 -0.488 -0.436 C16 294 4 294 C17 C17 C 0 1 Y N N 12.542 2.303 -3.525 -0.901 -1.690 0.255 C17 294 5 294 C18 C18 C 0 1 Y N N 12.628 2.624 -4.867 0.244 -2.462 0.394 C18 294 6 294 C19 C19 C 0 1 Y N N 13.823 3.061 -5.392 1.436 -2.032 -0.156 C19 294 7 294 C21 C21 C 0 1 Y N N 10.196 2.411 -3.476 -3.182 -1.352 0.586 C21 294 8 294 C22 C22 C 0 1 Y N N 9.434 1.663 -4.347 -3.983 -1.584 -0.523 C22 294 9 294 C23 C23 C 0 1 Y N N 8.287 2.205 -4.881 -5.112 -0.815 -0.731 C23 294 10 294 C24 C24 C 0 1 Y N N 7.904 3.484 -4.534 -5.443 0.186 0.164 C24 294 11 294 C25 C25 C 0 1 Y N N 8.673 4.217 -3.653 -4.646 0.419 1.270 C25 294 12 294 C26 C26 C 0 1 Y N N 9.827 3.688 -3.112 -3.516 -0.347 1.483 C26 294 13 294 C27 C27 C 0 1 N N N 6.662 4.066 -5.123 -6.674 1.024 -0.066 C27 294 14 294 O1 O1 O 0 1 N N N 17.467 0.267 -3.194 4.704 -2.226 1.975 O1 294 15 294 N2 N2 N 0 1 N N N 17.925 1.212 -4.140 4.602 -1.370 0.852 N2 294 16 294 C3 C3 C 0 1 N N N 17.143 1.215 -5.285 4.008 -0.166 0.975 C3 294 17 294 O4 O4 O 0 1 N N N 16.357 0.336 -5.615 3.648 0.225 2.065 O4 294 18 294 C5 C5 C 0 1 N N N 17.332 2.457 -6.110 3.790 0.694 -0.244 C5 294 19 294 C6 C6 C 0 1 N N N 18.801 2.831 -6.220 2.886 1.876 0.119 C6 294 20 294 C7 C7 C 0 1 N N N 19.546 1.873 -7.122 3.588 2.744 1.166 C7 294 21 294 O8 O8 O 0 1 N N N 18.975 1.977 -8.423 4.847 3.183 0.652 O8 294 22 294 C9 C9 C 0 1 N N N 17.656 1.429 -8.390 5.752 2.122 0.340 C9 294 23 294 S11 S11 S 0 1 N N N 16.468 3.757 -5.265 3.009 -0.292 -1.551 S11 294 24 294 O12 O12 O 0 1 N N N 16.097 4.756 -6.252 3.739 -1.490 -1.775 O12 294 25 294 O13 O13 O 0 1 N N N 17.263 4.224 -4.147 2.615 0.539 -2.634 O13 294 26 294 O20 O20 O 0 1 N N N 11.352 1.847 -2.955 -2.074 -2.111 0.796 O20 294 27 294 F28 F28 F 0 1 N N N 5.843 4.651 -4.220 -7.771 0.422 0.560 F28 294 28 294 F29 F29 F 0 1 N N N 5.913 3.164 -5.812 -6.475 2.302 0.468 F29 294 29 294 F30 F30 F 0 1 N N N 6.923 5.062 -6.003 -6.919 1.125 -1.439 F30 294 30 294 H10 H10 H 0 1 N N N 15.777 1.777 -7.425 5.806 0.394 -0.948 H10 294 31 294 H10A H10A H 0 0 N N N 16.659 3.269 -7.973 4.985 1.810 -1.650 H10A 294 32 294 H15 H15 H 0 1 N N N 15.725 2.953 -2.603 0.393 0.873 -1.521 H15 294 33 294 H16 H16 H 0 1 N N N 13.584 2.156 -1.669 -1.735 0.114 -0.545 H16 294 34 294 H18 H18 H 0 1 N N N 11.759 2.532 -5.502 0.204 -3.398 0.932 H18 294 35 294 H19 H19 H 0 1 N N N 13.896 3.315 -6.439 2.328 -2.632 -0.049 H19 294 36 294 H22 H22 H 0 1 N N N 9.734 0.659 -4.609 -3.725 -2.365 -1.222 H22 294 37 294 H23 H23 H 0 1 N N N 7.688 1.630 -5.571 -5.736 -0.995 -1.594 H23 294 38 294 H25 H25 H 0 1 N N N 8.368 5.217 -3.384 -4.906 1.202 1.967 H25 294 39 294 H26 H26 H 0 1 N N N 10.427 4.261 -2.420 -2.894 -0.165 2.346 H26 294 40 294 HO1 HO1 H 0 1 N N N 17.364 -0.579 -3.615 5.146 -3.066 1.790 HO1 294 41 294 HN2 HN2 H 0 1 N N N 18.717 1.806 -4.000 4.959 -1.649 -0.005 HN2 294 42 294 H6 H6 H 0 1 N N N 18.879 3.846 -6.637 2.688 2.471 -0.774 H6 294 43 294 H6A H6A H 0 1 N N N 19.248 2.783 -5.216 1.945 1.504 0.525 H6A 294 44 294 H7 H7 H 0 1 N N N 20.613 2.137 -7.155 2.968 3.610 1.396 H7 294 45 294 H7A H7A H 0 1 N N N 19.462 0.843 -6.745 3.749 2.160 2.073 H7A 294 46 294 H9 H9 H 0 1 N N N 17.700 0.407 -7.986 5.941 1.530 1.236 H9 294 47 294 H9A H9A H 0 1 N N N 17.249 1.416 -9.412 6.691 2.539 -0.024 H9A 294 48 # 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 294 C10 C5 SING N N 1 294 C10 C9 SING N N 2 294 C14 C15 DOUB Y N 3 294 C14 C19 SING Y N 4 294 C14 S11 SING N N 5 294 C15 C16 SING Y N 6 294 C16 C17 DOUB Y N 7 294 C17 C18 SING Y N 8 294 C17 O20 SING N N 9 294 C18 C19 DOUB Y N 10 294 C21 C22 DOUB Y N 11 294 C21 C26 SING Y N 12 294 C21 O20 SING N N 13 294 C22 C23 SING Y N 14 294 C23 C24 DOUB Y N 15 294 C24 C25 SING Y N 16 294 C24 C27 SING N N 17 294 C25 C26 DOUB Y N 18 294 C27 F28 SING N N 19 294 C27 F29 SING N N 20 294 C27 F30 SING N N 21 294 O1 N2 SING N N 22 294 N2 C3 SING N N 23 294 C3 O4 DOUB N N 24 294 C3 C5 SING N N 25 294 C5 C6 SING N N 26 294 C5 S11 SING N N 27 294 C6 C7 SING N N 28 294 C7 O8 SING N N 29 294 O8 C9 SING N N 30 294 S11 O12 DOUB N N 31 294 S11 O13 DOUB N N 32 294 C10 H10 SING N N 33 294 C10 H10A SING N N 34 294 C15 H15 SING N N 35 294 C16 H16 SING N N 36 294 C18 H18 SING N N 37 294 C19 H19 SING N N 38 294 C22 H22 SING N N 39 294 C23 H23 SING N N 40 294 C25 H25 SING N N 41 294 C26 H26 SING N N 42 294 O1 HO1 SING N N 43 294 N2 HN2 SING N N 44 294 C6 H6 SING N N 45 294 C6 H6A SING N N 46 294 C7 H7 SING N N 47 294 C7 H7A SING N N 48 294 C9 H9 SING N N 49 294 C9 H9A SING N N 50 # 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 294 SMILES ACDLabs 10.04 "O=S(=O)(c2ccc(Oc1ccc(cc1)C(F)(F)F)cc2)C3(C(=O)NO)CCOCC3" 294 SMILES_CANONICAL CACTVS 3.341 "ONC(=O)C1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccc(cc3)C(F)(F)F)cc2" 294 SMILES CACTVS 3.341 "ONC(=O)C1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccc(cc3)C(F)(F)F)cc2" 294 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(F)(F)F)Oc2ccc(cc2)S(=O)(=O)C3(CCOCC3)C(=O)NO" 294 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(F)(F)F)Oc2ccc(cc2)S(=O)(=O)C3(CCOCC3)C(=O)NO" 294 InChI InChI 1.03 "InChI=1S/C19H18F3NO6S/c20-19(21,22)13-1-3-14(4-2-13)29-15-5-7-16(8-6-15)30(26,27)18(17(24)23-25)9-11-28-12-10-18/h1-8,25H,9-12H2,(H,23,24)" 294 InChIKey InChI 1.03 FOSWRYKPHVPIDJ-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 294 "SYSTEMATIC NAME" ACDLabs 10.04 "N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide" 294 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-oxane-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 294 "Create component" 2007-11-14 RCSB 294 "Modify aromatic_flag" 2011-06-04 RCSB 294 "Modify descriptor" 2011-06-04 RCSB #