data_RS2 # _chem_comp.id RS2 _chem_comp.name "N-HYDROXY-2-[4-(4-PHENOXY-BENZENESULFONYL)-TETRAHYDRO-PYRAN-4-YL]-ACETAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 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 1999-07-08 _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 391.438 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RS2 _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 966C _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 RS2 C1 C1 C 0 1 Y N N 6.714 -7.755 42.325 -0.769 1.233 -6.214 C1 RS2 1 RS2 C2 C2 C 0 1 Y N N 5.334 -7.881 42.235 -1.434 2.004 -5.279 C2 RS2 2 RS2 C3 C3 C 0 1 Y N N 4.719 -7.753 41.000 -1.288 1.739 -3.930 C3 RS2 3 RS2 C4 C4 C 0 1 Y N N 5.465 -7.542 39.836 -0.476 0.702 -3.513 C4 RS2 4 RS2 C5 C5 C 0 1 Y N N 6.845 -7.447 39.921 0.192 -0.072 -4.449 C5 RS2 5 RS2 C6 C6 C 0 1 Y N N 7.464 -7.519 41.163 0.049 0.199 -5.802 C6 RS2 6 RS2 O12 O12 O 0 1 N N N 7.578 -7.309 38.782 0.992 -1.093 -4.041 O12 RS2 7 RS2 C13 C13 C 0 1 Y N N 8.147 -8.441 38.195 0.840 -1.197 -2.695 C13 RS2 8 RS2 C14 C14 C 0 1 Y N N 8.156 -9.745 38.775 1.729 -0.556 -1.844 C14 RS2 9 RS2 C15 C15 C 0 1 Y N N 8.736 -10.821 38.088 1.573 -0.664 -0.476 C15 RS2 10 RS2 C16 C16 C 0 1 Y N N 9.248 -10.602 36.826 0.531 -1.409 0.045 C16 RS2 11 RS2 C17 C17 C 0 1 Y N N 9.328 -9.317 36.260 -0.352 -2.053 -0.800 C17 RS2 12 RS2 C18 C18 C 0 1 Y N N 8.763 -8.240 36.952 -0.203 -1.945 -2.169 C18 RS2 13 RS2 S23 S23 S 0 1 N N N 9.795 -12.013 35.871 0.335 -1.544 1.791 S23 RS2 14 RS2 C24 C24 C 0 1 N N N 11.547 -12.189 36.186 -0.740 -0.141 2.196 C24 RS2 15 RS2 O25 O25 O 0 1 N N N 9.563 -11.728 34.470 1.657 -1.347 2.273 O25 RS2 16 RS2 O26 O26 O 0 1 N N N 9.107 -13.128 36.417 -0.344 -2.784 1.936 O26 RS2 17 RS2 C27 C27 C 0 1 N N N 12.367 -11.040 35.461 -0.116 1.152 1.668 C27 RS2 18 RS2 C28 C28 C 0 1 N N N 12.640 -9.686 36.203 1.203 1.390 2.354 C28 RS2 19 RS2 O31 O31 O 0 1 N N N 12.945 -9.611 37.381 1.553 0.667 3.263 O31 RS2 20 RS2 N32 N32 N 0 1 N N N 12.520 -8.585 35.450 1.996 2.405 1.957 N32 RS2 21 RS2 O33 O33 O 0 1 N N N 12.670 -7.265 35.948 3.237 2.628 2.601 O33 RS2 22 RS2 C36 C36 C 0 1 N N N 11.813 -13.579 35.515 -0.911 -0.046 3.716 C36 RS2 23 RS2 C37 C37 C 0 1 N N N 13.286 -14.046 35.742 -1.943 1.037 4.035 C37 RS2 24 RS2 O38 O38 O 0 1 N N N 13.612 -13.949 37.133 -3.201 0.692 3.458 O38 RS2 25 RS2 C39 C39 C 0 1 N N N 13.348 -12.744 37.864 -3.059 0.761 2.040 C39 RS2 26 RS2 C40 C40 C 0 1 N N N 11.864 -12.356 37.712 -2.119 -0.345 1.558 C40 RS2 27 RS2 H1 H1 H 0 1 N N N 7.194 -7.827 43.281 -0.885 1.442 -7.267 H1 RS2 28 RS2 H2 H2 H 0 1 N N N 4.752 -8.060 43.127 -2.069 2.816 -5.603 H2 RS2 29 RS2 H3 H3 H 0 1 N N N 3.643 -7.839 40.960 -1.810 2.342 -3.202 H3 RS2 30 RS2 H4 H4 H 0 1 N N N 4.955 -7.479 38.889 -0.363 0.495 -2.459 H4 RS2 31 RS2 H6 H6 H 0 1 N N N 8.523 -7.446 41.268 0.569 -0.402 -6.533 H6 RS2 32 RS2 H14 H14 H 0 1 N N N 7.743 -9.941 39.753 2.542 0.026 -2.251 H14 RS2 33 RS2 H15 H15 H 0 1 N N N 8.775 -11.805 38.538 2.264 -0.165 0.186 H15 RS2 34 RS2 H17 H17 H 0 1 N N N 9.781 -9.138 35.297 -1.164 -2.635 -0.390 H17 RS2 35 RS2 H18 H18 H 0 1 N N N 8.802 -7.243 36.530 -0.896 -2.444 -2.829 H18 RS2 36 RS2 H271 1H27 H 0 0 N N N 11.874 -10.812 34.526 -0.787 1.987 1.871 H271 RS2 37 RS2 H272 2H27 H 0 0 N N N 13.331 -11.368 35.133 0.042 1.066 0.593 H272 RS2 38 RS2 HNW HNW H 0 1 N N N 12.238 -8.742 34.485 1.716 2.982 1.229 HNW RS2 39 RS2 HOX HOX H 0 1 N N N 12.777 -6.660 35.230 3.642 3.393 2.170 HOX RS2 40 RS2 H361 1H36 H 0 0 N N N 11.552 -13.611 34.475 -1.257 -1.004 4.104 H361 RS2 41 RS2 H362 2H36 H 0 0 N N N 11.198 -14.336 35.980 0.042 0.211 4.175 H362 RS2 42 RS2 H371 1H37 H 0 0 N N N 14.007 -13.490 35.176 -2.053 1.127 5.116 H371 RS2 43 RS2 H372 2H37 H 0 0 N N N 13.426 -15.076 35.444 -1.606 1.990 3.626 H372 RS2 44 RS2 H391 1H39 H 0 0 N N N 14.016 -11.982 37.511 -4.036 0.636 1.572 H391 RS2 45 RS2 H392 2H39 H 0 0 N N N 13.614 -12.900 38.899 -2.648 1.732 1.765 H392 RS2 46 RS2 H401 1H40 H 0 0 N N N 11.255 -13.139 38.141 -2.029 -0.300 0.473 H401 RS2 47 RS2 H402 2H40 H 0 0 N N N 11.632 -11.473 38.286 -2.517 -1.316 1.853 H402 RS2 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 RS2 C1 C2 DOUB Y N 1 RS2 C1 C6 SING Y N 2 RS2 C1 H1 SING N N 3 RS2 C2 C3 SING Y N 4 RS2 C2 H2 SING N N 5 RS2 C3 C4 DOUB Y N 6 RS2 C3 H3 SING N N 7 RS2 C4 C5 SING Y N 8 RS2 C4 H4 SING N N 9 RS2 C5 C6 DOUB Y N 10 RS2 C5 O12 SING N N 11 RS2 C6 H6 SING N N 12 RS2 O12 C13 SING N N 13 RS2 C13 C14 DOUB Y N 14 RS2 C13 C18 SING Y N 15 RS2 C14 C15 SING Y N 16 RS2 C14 H14 SING N N 17 RS2 C15 C16 DOUB Y N 18 RS2 C15 H15 SING N N 19 RS2 C16 C17 SING Y N 20 RS2 C16 S23 SING N N 21 RS2 C17 C18 DOUB Y N 22 RS2 C17 H17 SING N N 23 RS2 C18 H18 SING N N 24 RS2 S23 C24 SING N N 25 RS2 S23 O25 DOUB N N 26 RS2 S23 O26 DOUB N N 27 RS2 C24 C27 SING N N 28 RS2 C24 C36 SING N N 29 RS2 C24 C40 SING N N 30 RS2 C27 C28 SING N N 31 RS2 C27 H271 SING N N 32 RS2 C27 H272 SING N N 33 RS2 C28 O31 DOUB N N 34 RS2 C28 N32 SING N N 35 RS2 N32 O33 SING N N 36 RS2 N32 HNW SING N N 37 RS2 O33 HOX SING N N 38 RS2 C36 C37 SING N N 39 RS2 C36 H361 SING N N 40 RS2 C36 H362 SING N N 41 RS2 C37 O38 SING N N 42 RS2 C37 H371 SING N N 43 RS2 C37 H372 SING N N 44 RS2 O38 C39 SING N N 45 RS2 C39 C40 SING N N 46 RS2 C39 H391 SING N N 47 RS2 C39 H392 SING N N 48 RS2 C40 H401 SING N N 49 RS2 C40 H402 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 RS2 SMILES ACDLabs 10.04 "O=S(=O)(c2ccc(Oc1ccccc1)cc2)C3(CC(=O)NO)CCOCC3" RS2 SMILES_CANONICAL CACTVS 3.341 "ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccccc3)cc2" RS2 SMILES CACTVS 3.341 "ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccccc3)cc2" RS2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)C3(CCOCC3)CC(=O)NO" RS2 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)C3(CCOCC3)CC(=O)NO" RS2 InChI InChI 1.03 "InChI=1S/C19H21NO6S/c21-18(20-22)14-19(10-12-25-13-11-19)27(23,24)17-8-6-16(7-9-17)26-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H,20,21)" RS2 InChIKey InChI 1.03 ARIRIZBKMKMEBD-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 RS2 "SYSTEMATIC NAME" ACDLabs 10.04 "N-hydroxy-2-{4-[(4-phenoxyphenyl)sulfonyl]tetrahydro-2H-pyran-4-yl}acetamide" RS2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-hydroxy-2-[4-(4-phenoxyphenyl)sulfonyloxan-4-yl]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 RS2 "Create component" 1999-07-08 RCSB RS2 "Modify descriptor" 2011-06-04 RCSB #