data_KGY # _chem_comp.id KGY _chem_comp.name "4-({[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}METHYL)-1-[(3,5-DIMETHYLISOXAZOL-4-YL)SULFONYL]-N-HYDROXYPIPERIDINE-4-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H27 N3 O8 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-08-23 _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 525.595 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KGY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2I47 _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 KGY S1 S1 S 0 1 N N N 19.615 64.416 8.456 5.975 2.597 0.627 S1 KGY 1 KGY C2 C2 C 0 1 Y N N 18.836 62.909 8.680 6.938 1.886 -0.671 C2 KGY 2 KGY O3 O3 O 0 1 N N N 19.304 65.195 9.614 6.602 2.251 1.884 O3 KGY 3 KGY O4 O4 O 0 1 N N N 19.239 65.024 7.196 5.708 3.976 0.280 O4 KGY 4 KGY C5 C5 C 0 1 Y N N 17.909 62.275 7.853 6.621 1.879 -1.999 C5 KGY 5 KGY C6 C6 C 0 1 Y N N 19.033 62.060 9.778 8.102 1.261 -0.518 C6 KGY 6 KGY N7 N7 N 0 1 Y N N 17.587 61.099 8.463 7.575 1.255 -2.696 N7 KGY 7 KGY C8 C8 C 0 1 N N N 17.337 62.707 6.573 5.451 2.432 -2.702 C8 KGY 8 KGY O9 O9 O 0 1 Y N N 18.248 60.978 9.591 8.514 0.864 -1.749 O9 KGY 9 KGY C10 C10 C 0 1 N N N 19.897 62.215 10.962 8.987 0.924 0.605 C10 KGY 10 KGY N11 N11 N 0 1 N N N 21.206 64.014 8.391 4.530 1.691 0.456 N11 KGY 11 KGY C12 C12 C 0 1 N N N 22.138 64.440 9.435 4.679 0.217 0.622 C12 KGY 12 KGY C13 C13 C 0 1 N N N 23.326 65.206 8.825 3.428 -0.487 0.104 C13 KGY 13 KGY C14 C14 C 0 1 N N N 23.983 64.520 7.587 2.135 0.020 0.770 C14 KGY 14 KGY C15 C15 C 0 1 N N N 22.926 63.926 6.588 2.078 1.557 0.691 C15 KGY 15 KGY C16 C16 C 0 1 N N N 21.735 63.221 7.271 3.353 2.226 1.199 C16 KGY 16 KGY C17 C17 C 0 1 N N N 24.965 63.447 8.114 2.013 -0.477 2.216 C17 KGY 17 KGY C18 C18 C 0 1 N N N 24.800 65.651 6.980 0.957 -0.541 0.015 C18 KGY 18 KGY O19 O19 O 0 1 N N N 25.733 63.725 9.029 1.043 -0.186 2.913 O19 KGY 19 KGY N20 N20 N 0 1 N N N 24.920 62.245 7.506 3.068 -1.258 2.606 N20 KGY 20 KGY S21 S21 S 0 1 N N N 25.607 65.572 5.413 0.978 -2.296 0.039 S21 KGY 21 KGY O22 O22 O 0 1 N N N 25.692 66.940 5.003 0.767 -2.756 1.404 O22 KGY 22 KGY O23 O23 O 0 1 N N N 24.845 64.710 4.554 2.145 -2.747 -0.705 O23 KGY 23 KGY C24 C24 C 0 1 Y N N 27.276 64.997 5.512 -0.460 -2.764 -0.883 C24 KGY 24 KGY C25 C25 C 0 1 Y N N 27.663 63.812 4.805 -0.353 -2.948 -2.250 C25 KGY 25 KGY C26 C26 C 0 1 Y N N 29.019 63.376 4.871 -1.486 -3.315 -2.976 C26 KGY 26 KGY C27 C27 C 0 1 Y N N 29.965 64.117 5.645 -2.706 -3.491 -2.323 C27 KGY 27 KGY C28 C28 C 0 1 Y N N 29.560 65.309 6.362 -2.793 -3.301 -0.944 C28 KGY 28 KGY C29 C29 C 0 1 Y N N 28.208 65.746 6.297 -1.660 -2.934 -0.218 C29 KGY 29 KGY O30 O30 O 0 1 N N N 31.289 63.624 5.652 -3.811 -3.849 -3.032 O30 KGY 30 KGY C31 C31 C 0 1 N N N 32.394 64.568 5.608 -3.882 -3.413 -4.389 C31 KGY 31 KGY C32 C32 C 0 1 N N N 32.531 65.218 4.286 -5.281 -3.248 -4.782 C32 KGY 32 KGY C33 C33 C 0 1 N N N 32.624 65.785 3.229 -6.429 -3.111 -5.106 C33 KGY 33 KGY C34 C34 C 0 1 N N N 32.782 66.427 1.937 -7.827 -2.946 -5.502 C34 KGY 34 KGY O35 O35 O 0 1 N N N 25.750 61.232 7.891 3.008 -1.753 3.916 O35 KGY 35 KGY H81 1H8 H 0 1 N N N 16.247 62.815 6.676 4.678 1.660 -2.861 H81 KGY 36 KGY H82 2H8 H 0 1 N N N 17.775 63.673 6.283 4.983 3.262 -2.145 H82 KGY 37 KGY H83 3H8 H 0 1 N N N 17.560 61.956 5.800 5.716 2.844 -3.692 H83 KGY 38 KGY H101 1H10 H 0 0 N N N 20.950 62.254 10.646 9.592 1.794 0.917 H101 KGY 39 KGY H102 2H10 H 0 0 N N N 19.637 63.147 11.486 8.427 0.577 1.493 H102 KGY 40 KGY H103 3H10 H 0 0 N N N 19.749 61.360 11.638 9.689 0.107 0.357 H103 KGY 41 KGY H121 1H12 H 0 0 N N N 21.610 65.098 10.141 4.853 -0.020 1.677 H121 KGY 42 KGY H122 2H12 H 0 0 N N N 22.520 63.548 9.954 5.545 -0.126 0.045 H122 KGY 43 KGY H131 1H13 H 0 0 N N N 24.098 65.302 9.603 3.364 -0.331 -0.982 H131 KGY 44 KGY H132 2H13 H 0 0 N N N 22.928 66.169 8.473 3.538 -1.567 0.263 H132 KGY 45 KGY H151 1H15 H 0 0 N N N 23.438 63.187 5.954 1.225 1.935 1.270 H151 KGY 46 KGY H152 2H15 H 0 0 N N N 22.512 64.773 6.021 1.915 1.863 -0.352 H152 KGY 47 KGY H161 1H16 H 0 0 N N N 20.935 63.079 6.529 3.278 3.306 1.031 H161 KGY 48 KGY H162 2H16 H 0 0 N N N 22.086 62.256 7.666 3.484 2.054 2.273 H162 KGY 49 KGY H181 1H18 H 0 0 N N N 25.609 65.831 7.703 0.995 -0.218 -1.022 H181 KGY 50 KGY H182 2H18 H 0 0 N N N 24.017 66.397 6.780 0.031 -0.209 0.475 H182 KGY 51 KGY HN20 HN20 H 0 0 N N N 24.269 62.093 6.762 3.843 -1.466 1.986 HN20 KGY 52 KGY H25 H25 H 0 1 N N N 26.937 63.257 4.230 0.593 -2.814 -2.768 H25 KGY 53 KGY H26 H26 H 0 1 N N N 29.330 62.489 4.338 -1.411 -3.462 -4.050 H26 KGY 54 KGY H28 H28 H 0 1 N N N 30.282 65.863 6.943 -3.741 -3.437 -0.431 H28 KGY 55 KGY H29 H29 H 0 1 N N N 27.890 66.629 6.832 -1.740 -2.787 0.856 H29 KGY 56 KGY H311 1H31 H 0 0 N N N 33.325 64.025 5.828 -3.340 -2.466 -4.478 H311 KGY 57 KGY H312 2H31 H 0 0 N N N 32.194 65.355 6.350 -3.388 -4.159 -5.019 H312 KGY 58 KGY H341 1H34 H 0 0 N N N 32.822 67.518 2.072 -7.912 -2.811 -6.584 H341 KGY 59 KGY H342 2H34 H 0 0 N N N 33.715 66.081 1.468 -8.268 -2.072 -5.014 H342 KGY 60 KGY H343 3H34 H 0 0 N N N 31.929 66.168 1.293 -8.417 -3.824 -5.222 H343 KGY 61 KGY HO35 HO35 H 0 0 N N N 25.943 60.679 7.143 3.401 -2.633 3.789 HO35 KGY 62 # 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 KGY S1 O4 DOUB N N 1 KGY S1 N11 SING N N 2 KGY S1 C2 SING N N 3 KGY S1 O3 DOUB N N 4 KGY C2 C5 SING Y N 5 KGY C2 C6 DOUB Y N 6 KGY C5 C8 SING N N 7 KGY C5 N7 DOUB Y N 8 KGY C6 O9 SING Y N 9 KGY C6 C10 SING N N 10 KGY N7 O9 SING Y N 11 KGY C8 H81 SING N N 12 KGY C8 H82 SING N N 13 KGY C8 H83 SING N N 14 KGY C10 H101 SING N N 15 KGY C10 H102 SING N N 16 KGY C10 H103 SING N N 17 KGY N11 C16 SING N N 18 KGY N11 C12 SING N N 19 KGY C12 C13 SING N N 20 KGY C12 H121 SING N N 21 KGY C12 H122 SING N N 22 KGY C13 C14 SING N N 23 KGY C13 H131 SING N N 24 KGY C13 H132 SING N N 25 KGY C14 C15 SING N N 26 KGY C14 C18 SING N N 27 KGY C14 C17 SING N N 28 KGY C15 C16 SING N N 29 KGY C15 H151 SING N N 30 KGY C15 H152 SING N N 31 KGY C16 H161 SING N N 32 KGY C16 H162 SING N N 33 KGY C17 N20 SING N N 34 KGY C17 O19 DOUB N N 35 KGY C18 S21 SING N N 36 KGY C18 H181 SING N N 37 KGY C18 H182 SING N N 38 KGY N20 O35 SING N N 39 KGY N20 HN20 SING N N 40 KGY S21 O23 DOUB N N 41 KGY S21 O22 DOUB N N 42 KGY S21 C24 SING N N 43 KGY C24 C25 SING Y N 44 KGY C24 C29 DOUB Y N 45 KGY C25 C26 DOUB Y N 46 KGY C25 H25 SING N N 47 KGY C26 C27 SING Y N 48 KGY C26 H26 SING N N 49 KGY C27 O30 SING N N 50 KGY C27 C28 DOUB Y N 51 KGY C28 C29 SING Y N 52 KGY C28 H28 SING N N 53 KGY C29 H29 SING N N 54 KGY O30 C31 SING N N 55 KGY C31 C32 SING N N 56 KGY C31 H311 SING N N 57 KGY C31 H312 SING N N 58 KGY C32 C33 TRIP N N 59 KGY C33 C34 SING N N 60 KGY C34 H341 SING N N 61 KGY C34 H342 SING N N 62 KGY C34 H343 SING N N 63 KGY O35 HO35 SING N N 64 # 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 KGY SMILES ACDLabs 10.04 "O=S(=O)(c1c(onc1C)C)N3CCC(C(=O)NO)(CS(=O)(=O)c2ccc(OCC#CC)cc2)CC3" KGY SMILES_CANONICAL CACTVS 3.341 "CC#CCOc1ccc(cc1)[S](=O)(=O)CC2(CCN(CC2)[S](=O)(=O)c3c(C)onc3C)C(=O)NO" KGY SMILES CACTVS 3.341 "CC#CCOc1ccc(cc1)[S](=O)(=O)CC2(CCN(CC2)[S](=O)(=O)c3c(C)onc3C)C(=O)NO" KGY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC#CCOc1ccc(cc1)S(=O)(=O)CC2(CCN(CC2)S(=O)(=O)c3c(noc3C)C)C(=O)NO" KGY SMILES "OpenEye OEToolkits" 1.5.0 "CC#CCOc1ccc(cc1)S(=O)(=O)CC2(CCN(CC2)S(=O)(=O)c3c(noc3C)C)C(=O)NO" KGY InChI InChI 1.03 "InChI=1S/C22H27N3O8S2/c1-4-5-14-32-18-6-8-19(9-7-18)34(28,29)15-22(21(26)23-27)10-12-25(13-11-22)35(30,31)20-16(2)24-33-17(20)3/h6-9,27H,10-15H2,1-3H3,(H,23,26)" KGY InChIKey InChI 1.03 BIGQJQKSDHOEOM-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 KGY "SYSTEMATIC NAME" ACDLabs 10.04 "4-({[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}methyl)-1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-N-hydroxypiperidine-4-carboxamide" KGY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-hydroxy-piperidine-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 KGY "Create component" 2006-08-23 RCSB KGY "Modify descriptor" 2011-06-04 RCSB #