data_IH6 # _chem_comp.id IH6 _chem_comp.name "(3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H22 N2 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-15 _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 398.497 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IH6 _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 1ZXC _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 IH6 C1 C1 C 0 1 N N N 18.002 56.119 127.106 9.203 -1.235 0.624 C1 IH6 1 IH6 C2 C2 C 0 1 N N N 17.432 54.960 127.809 7.816 -0.741 0.603 C2 IH6 2 IH6 C3 C3 C 0 1 N N N 16.920 54.014 128.330 6.711 -0.346 0.585 C3 IH6 3 IH6 C4 C4 C 0 1 N N N 16.249 52.841 128.927 5.324 0.148 0.564 C4 IH6 4 IH6 O1 O1 O 0 1 N N N 16.479 52.679 130.338 4.678 -0.297 -0.631 O1 IH6 5 IH6 C5 C5 C 0 1 Y N N 17.722 52.514 130.903 3.409 0.188 -0.595 C5 IH6 6 IH6 C6 C6 C 0 1 Y N N 18.711 51.884 130.123 2.532 -0.084 -1.635 C6 IH6 7 IH6 C7 C7 C 0 1 Y N N 19.994 51.679 130.634 1.242 0.409 -1.596 C7 IH6 8 IH6 C8 C8 C 0 1 Y N N 20.289 52.091 131.936 0.825 1.174 -0.522 C8 IH6 9 IH6 C9 C9 C 0 1 Y N N 19.317 52.722 132.729 1.698 1.446 0.516 C9 IH6 10 IH6 C10 C10 C 0 1 Y N N 18.037 52.931 132.209 2.987 0.950 0.485 C10 IH6 11 IH6 S1 S1 S 0 1 N N N 21.928 51.871 132.580 -0.820 1.801 -0.475 S1 IH6 12 IH6 O2 O2 O 0 1 N N N 22.786 51.397 131.510 -1.262 1.828 -1.825 O2 IH6 13 IH6 O3 O3 O 0 1 N N N 22.239 53.200 133.026 -0.782 2.920 0.400 O3 IH6 14 IH6 N1 N1 N 0 1 N N N 21.896 50.980 134.095 -1.761 0.669 0.283 N1 IH6 15 IH6 C11 C11 C 0 1 N N N 22.891 51.454 135.131 -1.933 0.721 1.736 C11 IH6 16 IH6 C12 C12 C 0 1 N N N 24.035 50.511 135.496 -3.407 0.962 2.069 C12 IH6 17 IH6 S2 S2 S 0 1 N N N 23.403 48.914 136.054 -4.405 -0.385 1.370 S2 IH6 18 IH6 C13 C13 C 0 1 N N N 22.687 48.441 134.430 -3.935 -0.239 -0.377 C13 IH6 19 IH6 C14 C14 C 0 1 N N S 21.563 49.549 134.484 -2.420 -0.374 -0.504 C14 IH6 20 IH6 C15 C15 C 0 1 N N N 20.055 49.367 134.573 -1.993 -1.725 0.009 C15 IH6 21 IH6 O4 O4 O 0 1 N N N 19.382 48.597 133.905 -1.532 -1.832 1.125 O4 IH6 22 IH6 N2 N2 N 0 1 N N N 19.585 50.205 135.568 -2.122 -2.815 -0.774 N2 IH6 23 IH6 O5 O5 O 0 1 N N N 18.209 50.204 135.848 -1.720 -4.084 -0.292 O5 IH6 24 IH6 C16 C16 C 0 1 N N N 23.761 48.524 133.311 -4.618 -1.344 -1.184 C16 IH6 25 IH6 C17 C17 C 0 1 N N N 22.321 46.973 134.621 -4.370 1.127 -0.911 C17 IH6 26 IH6 H11 1H1 H 0 1 N N N 18.479 57.001 126.620 9.695 -0.896 1.535 H11 IH6 27 IH6 H12 2H1 H 0 1 N N N 18.095 55.527 126.165 9.200 -2.324 0.596 H12 IH6 28 IH6 H13 3H1 H 0 1 N N N 17.015 56.637 127.121 9.739 -0.850 -0.243 H13 IH6 29 IH6 H41 1H4 H 0 1 N N N 15.155 52.867 128.711 4.788 -0.237 1.431 H41 IH6 30 IH6 H42 2H4 H 0 1 N N N 16.529 51.911 128.378 5.326 1.238 0.592 H42 IH6 31 IH6 H6 H6 H 0 1 N N N 18.477 51.546 129.099 2.857 -0.681 -2.474 H6 IH6 32 IH6 H7 H7 H 0 1 N N N 20.768 51.195 130.014 0.559 0.198 -2.405 H7 IH6 33 IH6 H9 H9 H 0 1 N N N 19.557 53.051 133.753 1.370 2.044 1.353 H9 IH6 34 IH6 H10 H10 H 0 1 N N N 17.273 53.426 132.831 3.668 1.163 1.295 H10 IH6 35 IH6 H111 1H11 H 0 0 N N N 23.311 52.437 134.815 -1.611 -0.224 2.174 H111 IH6 36 IH6 H112 2H11 H 0 0 N N N 22.345 51.747 136.058 -1.331 1.533 2.144 H112 IH6 37 IH6 H121 1H12 H 0 0 N N N 24.758 50.396 134.654 -3.537 0.987 3.151 H121 IH6 38 IH6 H122 2H12 H 0 0 N N N 24.720 50.967 136.247 -3.727 1.912 1.641 H122 IH6 39 IH6 H14 H14 H 0 1 N N N 21.813 49.048 135.448 -2.133 -0.276 -1.551 H14 IH6 40 IH6 HN2 HN2 H 0 1 N N N 20.232 50.804 136.079 -2.491 -2.730 -1.667 HN2 IH6 41 IH6 HO5 HO5 H 0 1 N N N 17.886 50.779 136.531 -1.895 -4.720 -1.000 HO5 IH6 42 IH6 H161 1H16 H 0 0 N N N 23.326 48.236 132.325 -5.700 -1.248 -1.090 H161 IH6 43 IH6 H162 2H16 H 0 0 N N N 24.241 49.529 133.273 -4.336 -1.256 -2.233 H162 IH6 44 IH6 H163 3H16 H 0 0 N N N 24.662 47.916 133.557 -4.306 -2.317 -0.805 H163 IH6 45 IH6 H171 1H17 H 0 0 N N N 21.886 46.685 133.635 -3.881 1.914 -0.337 H171 IH6 46 IH6 H172 2H17 H 0 0 N N N 23.163 46.326 134.961 -4.088 1.214 -1.960 H172 IH6 47 IH6 H173 3H17 H 0 0 N N N 21.659 46.770 135.495 -5.452 1.227 -0.816 H173 IH6 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 IH6 C1 C2 SING N N 1 IH6 C1 H11 SING N N 2 IH6 C1 H12 SING N N 3 IH6 C1 H13 SING N N 4 IH6 C2 C3 TRIP N N 5 IH6 C3 C4 SING N N 6 IH6 C4 O1 SING N N 7 IH6 C4 H41 SING N N 8 IH6 C4 H42 SING N N 9 IH6 O1 C5 SING N N 10 IH6 C5 C6 DOUB Y N 11 IH6 C5 C10 SING Y N 12 IH6 C6 C7 SING Y N 13 IH6 C6 H6 SING N N 14 IH6 C7 C8 DOUB Y N 15 IH6 C7 H7 SING N N 16 IH6 C8 C9 SING Y N 17 IH6 C8 S1 SING N N 18 IH6 C9 C10 DOUB Y N 19 IH6 C9 H9 SING N N 20 IH6 C10 H10 SING N N 21 IH6 S1 O2 DOUB N N 22 IH6 S1 O3 DOUB N N 23 IH6 S1 N1 SING N N 24 IH6 N1 C11 SING N N 25 IH6 N1 C14 SING N N 26 IH6 C11 C12 SING N N 27 IH6 C11 H111 SING N N 28 IH6 C11 H112 SING N N 29 IH6 C12 S2 SING N N 30 IH6 C12 H121 SING N N 31 IH6 C12 H122 SING N N 32 IH6 S2 C13 SING N N 33 IH6 C13 C14 SING N N 34 IH6 C13 C16 SING N N 35 IH6 C13 C17 SING N N 36 IH6 C14 C15 SING N N 37 IH6 C14 H14 SING N N 38 IH6 C15 O4 DOUB N N 39 IH6 C15 N2 SING N N 40 IH6 N2 O5 SING N N 41 IH6 N2 HN2 SING N N 42 IH6 O5 HO5 SING N N 43 IH6 C16 H161 SING N N 44 IH6 C16 H162 SING N N 45 IH6 C16 H163 SING N N 46 IH6 C17 H171 SING N N 47 IH6 C17 H172 SING N N 48 IH6 C17 H173 SING N N 49 # 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 IH6 SMILES ACDLabs 10.04 "O=S(=O)(N1C(C(=O)NO)C(SCC1)(C)C)c2ccc(OCC#CC)cc2" IH6 SMILES_CANONICAL CACTVS 3.341 "CC#CCOc1ccc(cc1)[S](=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO" IH6 SMILES CACTVS 3.341 "CC#CCOc1ccc(cc1)[S](=O)(=O)N2CCSC(C)(C)[CH]2C(=O)NO" IH6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC#CCOc1ccc(cc1)S(=O)(=O)[N@@]2CCSC([C@@H]2C(=O)NO)(C)C" IH6 SMILES "OpenEye OEToolkits" 1.5.0 "CC#CCOc1ccc(cc1)S(=O)(=O)N2CCSC(C2C(=O)NO)(C)C" IH6 InChI InChI 1.03 "InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1" IH6 InChIKey InChI 1.03 CVZIHNYAZLXRRS-HNNXBMFYSA-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 IH6 "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-4-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide" IH6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S,4R)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-thiomorpholine-3-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 IH6 "Create component" 2005-06-15 RCSB IH6 "Modify descriptor" 2011-06-04 RCSB #