data_41T # _chem_comp.id 41T _chem_comp.name "N-hydroxy-N~2~-{[3-(methoxymethyl)phenyl]sulfonyl}-N~2~-(2-methylpropyl)-D-valinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H28 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-16 _chem_comp.pdbx_modified_date 2015-11-06 _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 372.480 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 41T _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 4XM8 _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 41T C1 C1 C 0 1 N N R 11.089 19.183 27.426 2.402 -0.017 -0.451 C1 41T 1 41T C2 C2 C 0 1 N N N 11.996 19.241 28.628 2.194 1.462 -0.651 C2 41T 2 41T O5 O1 O 0 1 N N N 13.848 20.262 29.704 2.943 3.583 -1.469 O5 41T 3 41T N6 N1 N 0 1 N N N 9.684 19.549 27.671 1.107 -0.669 -0.242 N6 41T 4 41T C7 C3 C 0 1 N N N 9.070 18.959 28.866 0.599 -1.623 -1.231 C7 41T 5 41T C8 C4 C 0 1 N N N 8.319 20.031 29.658 1.267 -2.983 -1.018 C8 41T 6 41T C9 C5 C 0 1 N N N 9.274 21.009 30.328 0.821 -3.565 0.325 C9 41T 7 41T C10 C6 C 0 1 N N N 7.372 19.422 30.687 0.860 -3.933 -2.146 C10 41T 8 41T C14 C7 C 0 1 Y N N 8.769 21.967 27.090 -1.167 0.633 0.599 C14 41T 9 41T C15 C8 C 0 1 Y N N 7.492 22.512 27.149 -2.284 0.010 0.075 C15 41T 10 41T C16 C9 C 0 1 Y N N 7.312 23.846 27.488 -3.373 0.763 -0.323 C16 41T 11 41T C19 C10 C 0 1 Y N N 9.877 22.760 27.364 -1.139 2.009 0.725 C19 41T 12 41T C20 C11 C 0 1 N N N 5.911 24.413 27.543 -4.591 0.084 -0.895 C20 41T 13 41T C22 C12 C 0 1 N N N 4.480 26.072 26.677 -6.694 -0.884 -0.275 C22 41T 14 41T C24 C13 C 0 1 N N N 12.554 17.352 26.524 3.536 -1.744 0.954 C24 41T 15 41T O3 O2 O 0 1 N N N 11.921 18.216 29.678 1.146 1.977 -0.322 O3 41T 16 41T N4 N2 N 0 1 N N N 12.920 20.240 28.717 3.171 2.213 -1.197 N4 41T 17 41T S11 S1 S 0 1 N N N 8.917 20.432 26.685 0.217 -0.328 1.113 S11 41T 18 41T O12 O3 O 0 1 N N N 7.597 19.897 26.511 -0.303 -1.567 1.574 O12 41T 19 41T O13 O4 O 0 1 N N N 9.589 20.401 25.418 1.021 0.524 1.917 O13 41T 20 41T C17 C14 C 0 1 Y N N 8.419 24.641 27.760 -3.345 2.139 -0.196 C17 41T 21 41T C18 C15 C 0 1 Y N N 9.700 24.099 27.701 -2.227 2.762 0.328 C18 41T 22 41T O21 O5 O 0 1 N N N 5.836 25.682 26.899 -5.499 -0.234 0.162 O21 41T 23 41T C23 C16 C 0 1 N N N 11.136 17.726 26.948 3.291 -0.245 0.774 C23 41T 24 41T C25 C17 C 0 1 N N N 10.145 17.353 25.847 4.629 0.470 0.572 C25 41T 25 41T H1 H1 H 0 1 N N N 11.502 19.826 26.635 2.883 -0.439 -1.333 H1 41T 26 41T H2 H2 H 0 1 N N N 13.705 19.528 30.290 3.701 4.038 -1.859 H2 41T 27 41T H3 H3 H 0 1 N N N 8.365 18.172 28.561 -0.480 -1.726 -1.115 H3 41T 28 41T H4 H4 H 0 1 N N N 9.856 18.522 29.500 0.824 -1.260 -2.234 H4 41T 29 41T H5 H5 H 0 1 N N N 7.708 20.602 28.943 2.350 -2.860 -1.019 H5 41T 30 41T H6 H6 H 0 1 N N N 8.697 21.762 30.886 1.297 -4.534 0.476 H6 41T 31 41T H7 H7 H 0 1 N N N 9.931 20.463 31.021 1.111 -2.888 1.128 H7 41T 32 41T H8 H8 H 0 1 N N N 9.884 21.509 29.561 -0.262 -3.688 0.326 H8 41T 33 41T H9 H9 H 0 1 N N N 6.855 20.226 31.231 1.178 -3.518 -3.103 H9 41T 34 41T H10 H10 H 0 1 N N N 6.631 18.791 30.175 1.336 -4.902 -1.995 H10 41T 35 41T H11 H11 H 0 1 N N N 7.947 18.810 31.397 -0.223 -4.056 -2.145 H11 41T 36 41T H12 H12 H 0 1 N N N 6.634 21.894 26.930 -2.307 -1.065 -0.024 H12 41T 37 41T H13 H13 H 0 1 N N N 10.871 22.339 27.316 -0.266 2.496 1.135 H13 41T 38 41T H14 H14 H 0 1 N N N 5.613 24.528 28.596 -5.079 0.751 -1.605 H14 41T 39 41T H15 H15 H 0 1 N N N 5.223 23.716 27.041 -4.291 -0.832 -1.403 H15 41T 40 41T H16 H16 H 0 1 N N N 4.457 27.053 26.180 -7.226 -0.237 -0.973 H16 41T 41 41T H17 H17 H 0 1 N N N 3.984 25.326 26.039 -6.438 -1.820 -0.771 H17 41T 42 41T H18 H18 H 0 1 N N N 3.955 26.137 27.641 -7.331 -1.091 0.586 H18 41T 43 41T H19 H19 H 0 1 N N N 13.260 17.624 27.323 4.125 -1.910 1.856 H19 41T 44 41T H20 H20 H 0 1 N N N 12.608 16.269 26.341 2.580 -2.260 1.043 H20 41T 45 41T H21 H21 H 0 1 N N N 12.816 17.893 25.603 4.078 -2.130 0.090 H21 41T 46 41T H22 H22 H 0 1 N N N 12.912 20.974 28.038 4.030 1.814 -1.404 H22 41T 47 41T H23 H23 H 0 1 N N N 8.285 25.681 28.018 -4.196 2.728 -0.506 H23 41T 48 41T H24 H24 H 0 1 N N N 10.558 24.718 27.917 -2.205 3.838 0.427 H24 41T 49 41T H25 H25 H 0 1 N N N 10.891 17.101 27.819 2.797 0.152 1.661 H25 41T 50 41T H26 H26 H 0 1 N N N 9.127 17.626 26.161 5.049 0.189 -0.393 H26 41T 51 41T H27 H27 H 0 1 N N N 10.401 17.894 24.924 4.473 1.548 0.601 H27 41T 52 41T H28 H28 H 0 1 N N N 10.193 16.270 25.662 5.318 0.181 1.366 H28 41T 53 # 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 41T O13 S11 DOUB N N 1 41T C25 C23 SING N N 2 41T O12 S11 DOUB N N 3 41T C24 C23 SING N N 4 41T C22 O21 SING N N 5 41T S11 C14 SING N N 6 41T S11 N6 SING N N 7 41T O21 C20 SING N N 8 41T C23 C1 SING N N 9 41T C14 C15 DOUB Y N 10 41T C14 C19 SING Y N 11 41T C15 C16 SING Y N 12 41T C19 C18 DOUB Y N 13 41T C1 N6 SING N N 14 41T C1 C2 SING N N 15 41T C16 C20 SING N N 16 41T C16 C17 DOUB Y N 17 41T N6 C7 SING N N 18 41T C18 C17 SING Y N 19 41T C2 N4 SING N N 20 41T C2 O3 DOUB N N 21 41T N4 O5 SING N N 22 41T C7 C8 SING N N 23 41T C8 C9 SING N N 24 41T C8 C10 SING N N 25 41T C1 H1 SING N N 26 41T O5 H2 SING N N 27 41T C7 H3 SING N N 28 41T C7 H4 SING N N 29 41T C8 H5 SING N N 30 41T C9 H6 SING N N 31 41T C9 H7 SING N N 32 41T C9 H8 SING N N 33 41T C10 H9 SING N N 34 41T C10 H10 SING N N 35 41T C10 H11 SING N N 36 41T C15 H12 SING N N 37 41T C19 H13 SING N N 38 41T C20 H14 SING N N 39 41T C20 H15 SING N N 40 41T C22 H16 SING N N 41 41T C22 H17 SING N N 42 41T C22 H18 SING N N 43 41T C24 H19 SING N N 44 41T C24 H20 SING N N 45 41T C24 H21 SING N N 46 41T N4 H22 SING N N 47 41T C17 H23 SING N N 48 41T C18 H24 SING N N 49 41T C23 H25 SING N N 50 41T C25 H26 SING N N 51 41T C25 H27 SING N N 52 41T C25 H28 SING N N 53 # 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 41T SMILES ACDLabs 12.01 "O=S(=O)(N(C(C(=O)NO)C(C)C)CC(C)C)c1cc(ccc1)COC" 41T InChI InChI 1.03 "InChI=1S/C17H28N2O5S/c1-12(2)10-19(16(13(3)4)17(20)18-21)25(22,23)15-8-6-7-14(9-15)11-24-5/h6-9,12-13,16,21H,10-11H2,1-5H3,(H,18,20)/t16-/m1/s1" 41T InChIKey InChI 1.03 FSBJQCWNYNVFOV-MRXNPFEDSA-N 41T SMILES_CANONICAL CACTVS 3.385 "COCc1cccc(c1)[S](=O)(=O)N(CC(C)C)[C@H](C(C)C)C(=O)NO" 41T SMILES CACTVS 3.385 "COCc1cccc(c1)[S](=O)(=O)N(CC(C)C)[CH](C(C)C)C(=O)NO" 41T SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)CN([C@H](C(C)C)C(=O)NO)S(=O)(=O)c1cccc(c1)COC" 41T SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)CN(C(C(C)C)C(=O)NO)S(=O)(=O)c1cccc(c1)COC" # 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 41T "SYSTEMATIC NAME" ACDLabs 12.01 "N-hydroxy-N~2~-{[3-(methoxymethyl)phenyl]sulfonyl}-N~2~-(2-methylpropyl)-D-valinamide" 41T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-[[3-(methoxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-methyl-N-oxidanyl-butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 41T "Other modification" 2015-01-16 RCSB 41T "Initial release" 2015-11-11 RCSB #