data_35H # _chem_comp.id 35H _chem_comp.name "N-{4-[(1S)-1,2-dihydroxyethyl]benzyl}-N-methyl-4-(phenylsulfamoyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H24 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 2014-06-18 _chem_comp.pdbx_modified_date 2014-10-17 _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 440.512 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 35H _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 4TPT _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 35H C1 C1 C 0 1 Y N N 11.153 -5.089 19.157 -3.941 -1.742 -0.053 C1 35H 1 35H C2 C2 C 0 1 Y N N 12.276 -5.339 19.930 -4.060 -1.241 1.230 C2 35H 2 35H C3 C3 C 0 1 Y N N 10.131 -4.311 19.678 -4.783 -1.290 -1.052 C3 35H 3 35H C4 C4 C 0 1 Y N N 12.365 -4.820 21.221 -5.020 -0.288 1.513 C4 35H 4 35H C5 C5 C 0 1 Y N N 10.221 -3.797 20.954 -5.743 -0.337 -0.769 C5 35H 5 35H C6 C6 C 0 1 Y N N 11.332 -4.043 21.743 -5.861 0.165 0.514 C6 35H 6 35H C7 C7 C 0 1 N N S 11.392 -3.450 23.153 -6.909 1.203 0.823 C7 35H 7 35H C8 C8 C 0 1 N N N 11.814 -4.507 24.182 -6.411 2.579 0.375 C8 35H 8 35H O9 O1 O 0 1 N N N 11.451 -4.133 25.497 -7.352 3.578 0.772 O9 35H 9 35H C11 C9 C 0 1 N N N 11.035 -5.642 17.756 -2.891 -2.777 -0.363 C11 35H 10 35H C15 C10 C 0 1 Y N N 8.180 -6.230 16.686 0.469 -1.007 -0.230 C15 35H 11 35H C17 C11 C 0 1 Y N N 6.713 -7.519 18.102 2.075 0.717 0.234 C17 35H 12 35H C18 C12 C 0 1 Y N N 6.643 -8.493 17.127 2.722 0.430 -0.955 C18 35H 13 35H C19 C13 C 0 1 Y N N 7.480 -6.384 17.881 0.952 0.005 0.601 C19 35H 14 35H C21 C14 C 0 1 Y N N 8.091 -7.208 15.704 1.127 -1.292 -1.427 C21 35H 15 35H O25 O2 O 0 1 N N N 5.128 -9.939 18.702 4.186 1.352 -2.838 O25 35H 16 35H C27 C15 C 0 1 Y N N 2.808 -6.290 14.943 6.048 -0.363 3.113 C27 35H 17 35H C30 C16 C 0 1 Y N N 2.888 -8.070 16.558 5.504 1.194 1.377 C30 35H 18 35H C31 C17 C 0 1 Y N N 4.350 -8.127 14.643 5.998 -1.095 0.834 C31 35H 19 35H S22 S1 S 0 1 N N N 5.677 -9.924 17.373 4.155 1.345 -1.417 S22 35H 20 35H O24 O3 O 0 1 N N N 6.483 -11.105 17.190 4.144 2.530 -0.634 O24 35H 21 35H N23 N1 N 0 1 N N N 4.434 -9.931 16.292 5.474 0.472 -0.925 N23 35H 22 35H C26 C18 C 0 1 Y N N 3.892 -8.704 15.824 5.659 0.190 0.430 C26 35H 23 35H C29 C19 C 0 1 Y N N 3.810 -6.926 14.209 6.196 -1.367 2.174 C29 35H 24 35H C28 C20 C 0 1 Y N N 2.349 -6.863 16.121 5.699 0.915 2.716 C28 35H 25 35H C20 C21 C 0 1 Y N N 7.326 -8.338 15.931 2.248 -0.572 -1.783 C20 35H 26 35H C13 C22 C 0 1 N N N 8.979 -5.013 16.401 -0.730 -1.779 0.161 C13 35H 27 35H O16 O4 O 0 1 N N N 8.441 -4.200 15.680 -0.886 -2.116 1.318 O16 35H 28 35H N12 N2 N 0 1 N N N 10.256 -4.749 16.865 -1.651 -2.108 -0.767 N12 35H 29 35H C14 C23 C 0 1 N N N 10.979 -3.514 16.521 -1.412 -1.798 -2.178 C14 35H 30 35H O10 O5 O 0 1 N N N 12.323 -2.380 23.175 -8.116 0.884 0.129 O10 35H 31 35H H1 H1 H 0 1 N N N 13.083 -5.936 19.532 -3.403 -1.595 2.011 H1 35H 32 35H H2 H2 H 0 1 N N N 9.256 -4.106 19.079 -4.690 -1.681 -2.055 H2 35H 33 35H H3 H3 H 0 1 N N N 13.240 -5.021 21.821 -5.113 0.103 2.516 H3 35H 34 35H H4 H4 H 0 1 N N N 9.414 -3.194 21.344 -6.400 0.017 -1.549 H4 35H 35 35H H5 H5 H 0 1 N N N 10.390 -3.083 23.421 -7.100 1.218 1.896 H5 35H 36 35H H6 H6 H 0 1 N N N 11.324 -5.460 23.935 -5.445 2.784 0.837 H6 35H 37 35H H7 H7 H 0 1 N N N 12.906 -4.633 24.136 -6.305 2.591 -0.710 H7 35H 38 35H H8 H8 H 0 1 N N N 11.727 -4.808 26.106 -7.100 4.477 0.520 H8 35H 39 35H H9 H9 H 0 1 N N N 10.534 -6.620 17.802 -2.704 -3.383 0.523 H9 35H 40 35H H10 H10 H 0 1 N N N 12.045 -5.766 17.338 -3.239 -3.416 -1.174 H10 35H 41 35H H11 H11 H 0 1 N N N 6.175 -7.639 19.030 2.450 1.501 0.875 H11 35H 42 35H H12 H12 H 0 1 N N N 7.535 -5.616 18.639 0.448 0.230 1.529 H12 35H 43 35H H13 H13 H 0 1 N N N 8.616 -7.087 14.768 0.758 -2.075 -2.074 H13 35H 44 35H H14 H14 H 0 1 N N N 2.391 -5.356 14.596 6.199 -0.579 4.161 H14 35H 45 35H H15 H15 H 0 1 N N N 2.527 -8.519 17.471 5.233 2.193 1.067 H15 35H 46 35H H16 H16 H 0 1 N N N 5.123 -8.613 14.067 6.118 -1.878 0.100 H16 35H 47 35H H17 H17 H 0 1 N N N 3.683 -10.434 16.719 6.117 0.156 -1.579 H17 35H 48 35H H18 H18 H 0 1 N N N 4.168 -6.478 13.294 6.468 -2.363 2.487 H18 35H 49 35H H19 H19 H 0 1 N N N 1.577 -6.374 16.696 5.579 1.695 3.452 H19 35H 50 35H H20 H20 H 0 1 N N N 7.261 -9.104 15.172 2.758 -0.792 -2.710 H20 35H 51 35H H21 H21 H 0 1 N N N 11.969 -3.523 17.000 -0.822 -2.594 -2.631 H21 35H 52 35H H22 H22 H 0 1 N N N 11.100 -3.452 15.429 -2.366 -1.712 -2.698 H22 35H 53 35H H23 H23 H 0 1 N N N 10.408 -2.644 16.876 -0.871 -0.855 -2.257 H23 35H 54 35H H24 H24 H 0 1 N N N 12.361 -2.011 24.050 -8.020 0.853 -0.833 H24 35H 55 # 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 35H C29 C31 DOUB Y N 1 35H C29 C27 SING Y N 2 35H C31 C26 SING Y N 3 35H C27 C28 DOUB Y N 4 35H O16 C13 DOUB N N 5 35H C21 C20 DOUB Y N 6 35H C21 C15 SING Y N 7 35H C26 N23 SING N N 8 35H C26 C30 DOUB Y N 9 35H C20 C18 SING Y N 10 35H C28 C30 SING Y N 11 35H N23 S22 SING N N 12 35H C13 C15 SING N N 13 35H C13 N12 SING N N 14 35H C14 N12 SING N N 15 35H C15 C19 DOUB Y N 16 35H N12 C11 SING N N 17 35H C18 S22 SING N N 18 35H C18 C17 DOUB Y N 19 35H O24 S22 DOUB N N 20 35H S22 O25 DOUB N N 21 35H C11 C1 SING N N 22 35H C19 C17 SING Y N 23 35H C1 C3 DOUB Y N 24 35H C1 C2 SING Y N 25 35H C3 C5 SING Y N 26 35H C2 C4 DOUB Y N 27 35H C5 C6 DOUB Y N 28 35H C4 C6 SING Y N 29 35H C6 C7 SING N N 30 35H C7 O10 SING N N 31 35H C7 C8 SING N N 32 35H C8 O9 SING N N 33 35H C2 H1 SING N N 34 35H C3 H2 SING N N 35 35H C4 H3 SING N N 36 35H C5 H4 SING N N 37 35H C7 H5 SING N N 38 35H C8 H6 SING N N 39 35H C8 H7 SING N N 40 35H O9 H8 SING N N 41 35H C11 H9 SING N N 42 35H C11 H10 SING N N 43 35H C17 H11 SING N N 44 35H C19 H12 SING N N 45 35H C21 H13 SING N N 46 35H C27 H14 SING N N 47 35H C30 H15 SING N N 48 35H C31 H16 SING N N 49 35H N23 H17 SING N N 50 35H C29 H18 SING N N 51 35H C28 H19 SING N N 52 35H C20 H20 SING N N 53 35H C14 H21 SING N N 54 35H C14 H22 SING N N 55 35H C14 H23 SING N N 56 35H O10 H24 SING N N 57 # 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 35H SMILES ACDLabs 12.01 "O=S(=O)(Nc1ccccc1)c3ccc(C(=O)N(Cc2ccc(cc2)C(O)CO)C)cc3" 35H InChI InChI 1.03 "InChI=1S/C23H24N2O5S/c1-25(15-17-7-9-18(10-8-17)22(27)16-26)23(28)19-11-13-21(14-12-19)31(29,30)24-20-5-3-2-4-6-20/h2-14,22,24,26-27H,15-16H2,1H3/t22-/m1/s1" 35H InChIKey InChI 1.03 LJBXWGVECYNLLM-JOCHJYFZSA-N 35H SMILES_CANONICAL CACTVS 3.385 "CN(Cc1ccc(cc1)[C@H](O)CO)C(=O)c2ccc(cc2)[S](=O)(=O)Nc3ccccc3" 35H SMILES CACTVS 3.385 "CN(Cc1ccc(cc1)[CH](O)CO)C(=O)c2ccc(cc2)[S](=O)(=O)Nc3ccccc3" 35H SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(Cc1ccc(cc1)[C@@H](CO)O)C(=O)c2ccc(cc2)S(=O)(=O)Nc3ccccc3" 35H SMILES "OpenEye OEToolkits" 1.9.2 "CN(Cc1ccc(cc1)C(CO)O)C(=O)c2ccc(cc2)S(=O)(=O)Nc3ccccc3" # 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 35H "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[(1S)-1,2-dihydroxyethyl]benzyl}-N-methyl-4-(phenylsulfamoyl)benzamide" 35H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[[4-[(1S)-1,2-bis(oxidanyl)ethyl]phenyl]methyl]-N-methyl-4-(phenylsulfamoyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 35H "Create component" 2014-06-18 RCSB 35H "Modify descriptor" 2014-09-05 RCSB 35H "Initial release" 2014-10-22 RCSB #