data_D3X # _chem_comp.id D3X _chem_comp.name "N-hydroxy-2-{[(4-methoxyphenyl)sulfonyl](2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}ethyl)amino}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H26 N2 O11 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-01 _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 466.460 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D3X _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 3N2U _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 D3X C1 C1 C 0 1 N N R 2.561 -2.624 0.161 3.264 0.136 0.212 C1 D3X 1 D3X N1 N1 N 0 1 N N N 1.568 -2.023 5.505 -1.795 -3.345 -0.932 N1 D3X 2 D3X O1 O1 O 0 1 N N N 3.215 -2.663 4.117 -2.525 -1.297 -1.372 O1 D3X 3 D3X S1 S1 S 0 1 N N N 1.480 -5.975 4.886 -1.903 0.769 1.367 S1 D3X 4 D3X C2 C2 C 0 1 N N R 2.125 -1.197 0.431 3.929 -1.234 0.366 C2 D3X 5 D3X N2 N2 N 0 1 N N N 1.705 -4.975 3.732 -0.942 0.054 0.225 N2 D3X 6 D3X O2 O2 O 0 1 N N N 0.228 -5.670 5.519 -1.965 -0.134 2.462 O2 D3X 7 D3X C3 C3 C 0 1 N N N 2.039 -2.732 4.479 -1.762 -2.010 -0.754 C3 D3X 8 D3X O3 O3 O 0 1 N N N 1.435 -7.332 4.416 -1.450 2.110 1.491 O3 D3X 9 D3X C4 C4 C 0 1 N N N 5.384 -2.120 -2.203 6.004 2.015 -1.482 C4 D3X 10 D3X O4 O4 O 0 1 N N N 0.808 -1.268 0.956 3.246 -1.986 1.371 O4 D3X 11 D3X C5 C5 C 0 1 N N R 3.962 -1.936 -1.663 5.344 1.162 -0.397 C5 D3X 12 D3X O5 O5 O 0 1 N N N 1.852 1.002 -0.486 6.040 -2.310 0.854 O5 D3X 13 D3X C6 C6 C 0 1 N N S 3.515 -0.475 -1.556 6.093 -0.167 -0.267 C6 D3X 14 D3X O6 O6 O 0 1 N N N 3.397 0.010 -2.878 7.439 0.082 0.145 O6 D3X 15 D3X C7 C7 C 0 1 N N S 2.161 -0.353 -0.836 5.391 -1.039 0.779 C7 D3X 16 D3X O7 O7 O 0 1 N N N 5.419 -5.680 9.132 -7.345 1.055 -0.861 O7 D3X 17 D3X C8 C8 C 0 1 N N N 2.135 -4.667 1.353 1.166 1.179 -0.296 C8 D3X 18 D3X O8 O8 O 0 1 N N N 3.878 -2.607 -0.395 3.984 0.908 -0.752 O8 D3X 19 D3X C9 C9 C 0 1 N N N 2.592 -5.359 2.635 -0.255 0.877 -0.774 C9 D3X 20 D3X O9 O9 O 0 1 N N N 6.325 -1.294 -1.503 5.379 3.300 -1.524 O9 D3X 21 D3X C10 C10 C 0 1 N N N 1.068 -3.654 3.783 -0.779 -1.402 0.212 C10 D3X 22 D3X O10 O10 O 0 1 N N N 2.593 -3.319 1.406 1.915 -0.036 -0.227 O10 D3X 23 D3X C11 C11 C 0 1 Y N N 3.364 -5.006 8.151 -5.199 2.033 -0.551 C11 D3X 24 D3X O11 O11 O 0 1 N N N 2.499 -1.250 6.177 -2.719 -3.917 -1.840 O11 D3X 25 D3X C12 C12 C 0 1 Y N N 2.622 -5.895 6.018 -3.532 0.854 0.700 C12 D3X 26 D3X C13 C13 C 0 1 Y N N 3.794 -6.682 5.953 -4.417 -0.188 0.904 C13 D3X 27 D3X C14 C14 C 0 1 Y N N 2.419 -5.059 7.126 -3.923 1.964 -0.027 C14 D3X 28 D3X C15 C15 C 0 1 Y N N 4.753 -6.610 6.977 -5.694 -0.123 0.383 C15 D3X 29 D3X C16 C16 C 0 1 Y N N 4.532 -5.771 8.082 -6.089 0.989 -0.347 C16 D3X 30 D3X C17 C17 C 0 1 N N N 6.451 -6.647 9.383 -8.208 -0.057 -0.612 C17 D3X 31 D3X H1 H1 H 0 1 N N N 1.868 -3.116 -0.538 3.271 0.654 1.171 H1 D3X 32 D3X HN1 HN1 H 0 1 N N N 0.605 -2.048 5.772 -1.185 -3.915 -0.438 HN1 D3X 33 D3X H2 H2 H 0 1 N N N 2.810 -0.712 1.142 3.885 -1.769 -0.582 H2 D3X 34 D3X H4 H4 H 0 1 N N N 5.676 -3.173 -2.079 7.064 2.134 -1.257 H4 D3X 35 D3X H4A H4A H 0 1 N N N 5.396 -1.846 -3.268 5.891 1.525 -2.449 H4A D3X 36 D3X HO4 HO4 H 0 1 N N N 0.493 -0.391 1.141 2.312 -2.144 1.177 HO4 D3X 37 D3X H5 H5 H 0 1 N N N 3.264 -2.379 -2.388 5.379 1.693 0.554 H5 D3X 38 D3X HO5 HO5 H 0 1 N N N 1.870 1.543 -1.267 5.643 -2.918 1.493 HO5 D3X 39 D3X H6 H6 H 0 1 N N N 4.246 0.103 -0.971 6.095 -0.680 -1.229 H6 D3X 40 D3X HO6 HO6 H 0 1 N N N 3.120 0.919 -2.859 7.973 -0.718 0.247 HO6 D3X 41 D3X H7 H7 H 0 1 N N N 1.409 -0.719 -1.550 5.434 -0.550 1.752 H7 D3X 42 D3X H8 H8 H 0 1 N N N 2.560 -5.177 0.476 1.647 1.863 -0.995 H8 D3X 43 D3X H8A H8A H 0 1 N N N 1.038 -4.691 1.280 1.127 1.638 0.692 H8A D3X 44 D3X H9 H9 H 0 1 N N N 3.622 -5.054 2.871 -0.213 0.338 -1.721 H9 D3X 45 D3X H9A H9A H 0 1 N N N 2.556 -6.450 2.497 -0.799 1.811 -0.911 H9A D3X 46 D3X HO9 HO9 H 0 1 N N N 7.194 -1.431 -1.860 5.747 3.895 -2.191 HO9 D3X 47 D3X H10 H10 H 0 1 N N N 0.855 -3.291 2.767 0.236 -1.651 -0.098 H10 D3X 48 D3X H10A H10A H 0 0 N N N 0.121 -3.706 4.340 -0.960 -1.796 1.212 H10A D3X 49 D3X H11 H11 H 0 1 N N N 3.192 -4.368 9.005 -5.505 2.902 -1.115 H11 D3X 50 D3X HO11 HO11 H 0 0 N N N 3.349 -1.345 5.763 -2.667 -4.880 -1.900 HO11 D3X 51 D3X H13 H13 H 0 1 N N N 3.953 -7.341 5.113 -4.109 -1.054 1.472 H13 D3X 52 D3X H14 H14 H 0 1 N N N 1.527 -4.453 7.186 -3.230 2.777 -0.185 H14 D3X 53 D3X H15 H15 H 0 1 N N N 5.657 -7.198 6.915 -6.385 -0.938 0.542 H15 D3X 54 D3X H17 H17 H 0 1 N N N 7.023 -6.351 10.275 -7.766 -0.961 -1.033 H17 D3X 55 D3X H17A H17A H 0 0 N N N 5.995 -7.634 9.551 -8.337 -0.183 0.463 H17A D3X 56 D3X H17B H17B H 0 0 N N N 7.125 -6.697 8.515 -9.177 0.123 -1.076 H17B D3X 57 # 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 D3X C1 C2 SING N N 1 D3X C1 O8 SING N N 2 D3X C1 O10 SING N N 3 D3X N1 C3 SING N N 4 D3X N1 O11 SING N N 5 D3X O1 C3 DOUB N N 6 D3X S1 N2 SING N N 7 D3X S1 O2 DOUB N N 8 D3X S1 O3 DOUB N N 9 D3X S1 C12 SING N N 10 D3X C2 O4 SING N N 11 D3X C2 C7 SING N N 12 D3X N2 C9 SING N N 13 D3X N2 C10 SING N N 14 D3X C3 C10 SING N N 15 D3X C4 C5 SING N N 16 D3X C4 O9 SING N N 17 D3X C5 C6 SING N N 18 D3X C5 O8 SING N N 19 D3X O5 C7 SING N N 20 D3X C6 O6 SING N N 21 D3X C6 C7 SING N N 22 D3X O7 C16 SING N N 23 D3X O7 C17 SING N N 24 D3X C8 C9 SING N N 25 D3X C8 O10 SING N N 26 D3X C11 C14 DOUB Y N 27 D3X C11 C16 SING Y N 28 D3X C12 C13 DOUB Y N 29 D3X C12 C14 SING Y N 30 D3X C13 C15 SING Y N 31 D3X C15 C16 DOUB Y N 32 D3X C1 H1 SING N N 33 D3X N1 HN1 SING N N 34 D3X C2 H2 SING N N 35 D3X C4 H4 SING N N 36 D3X C4 H4A SING N N 37 D3X O4 HO4 SING N N 38 D3X C5 H5 SING N N 39 D3X O5 HO5 SING N N 40 D3X C6 H6 SING N N 41 D3X O6 HO6 SING N N 42 D3X C7 H7 SING N N 43 D3X C8 H8 SING N N 44 D3X C8 H8A SING N N 45 D3X C9 H9 SING N N 46 D3X C9 H9A SING N N 47 D3X O9 HO9 SING N N 48 D3X C10 H10 SING N N 49 D3X C10 H10A SING N N 50 D3X C11 H11 SING N N 51 D3X O11 HO11 SING N N 52 D3X C13 H13 SING N N 53 D3X C14 H14 SING N N 54 D3X C15 H15 SING N N 55 D3X C17 H17 SING N N 56 D3X C17 H17A SING N N 57 D3X C17 H17B SING N N 58 # 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 D3X SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(OC)cc1)N(CCOC2OC(C(O)C(O)C2O)CO)CC(=O)NO" D3X SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1)[S](=O)(=O)N(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)NO" D3X SMILES CACTVS 3.370 "COc1ccc(cc1)[S](=O)(=O)N(CCO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)CC(=O)NO" D3X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1)S(=O)(=O)N(CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC(=O)NO" D3X SMILES "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1)S(=O)(=O)N(CCOC2C(C(C(C(O2)CO)O)O)O)CC(=O)NO" D3X InChI InChI 1.03 "InChI=1S/C17H26N2O11S/c1-28-10-2-4-11(5-3-10)31(26,27)19(8-13(21)18-25)6-7-29-17-16(24)15(23)14(22)12(9-20)30-17/h2-5,12,14-17,20,22-25H,6-9H2,1H3,(H,18,21)/t12-,14-,15+,16-,17-/m1/s1" D3X InChIKey InChI 1.03 RBZQWZODGBMNHX-USACIQFYSA-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 D3X "SYSTEMATIC NAME" ACDLabs 12.01 "N-hydroxy-2-{[(4-methoxyphenyl)sulfonyl](2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}ethyl)amino}acetamide" D3X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D3X "Create component" 2010-06-01 RCSB D3X "Modify aromatic_flag" 2011-06-04 RCSB D3X "Modify descriptor" 2011-06-04 RCSB #