data_JT5 # _chem_comp.id JT5 _chem_comp.name "N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 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 2007-08-14 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 350.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JT5 _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 2JT5 _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 JT5 C3 C3 C 0 1 N N N 4.852 -2.134 7.163 -1.996 2.248 0.264 C3 JT5 1 JT5 C4 C4 C 0 1 N N N 5.098 -0.958 8.144 -3.077 1.311 -0.211 C4 JT5 2 JT5 C8 C8 C 0 1 N N N 6.912 -1.846 9.553 -3.114 -0.538 1.526 C8 JT5 3 JT5 N2 N2 N 0 1 N N N 3.540 -2.661 7.138 -2.087 3.567 0.007 N2 JT5 4 JT5 O1 O1 O 0 1 N N N 3.153 -3.606 6.424 -1.072 4.448 0.454 O1 JT5 5 JT5 O5 O5 O 0 1 N N N 5.820 -2.544 6.471 -1.047 1.815 0.883 O5 JT5 6 JT5 N6 N6 N 0 1 N N N 6.423 -0.804 8.690 -2.747 -0.059 0.191 N6 JT5 7 JT5 S7 S7 S 0 1 N N N 7.338 0.480 8.357 -1.961 -1.065 -0.863 S7 JT5 8 JT5 C9 C9 C 0 1 N N N 7.751 -2.933 8.860 -4.556 -1.048 1.507 C9 JT5 9 JT5 O10 O10 O 0 1 N N N 8.734 -3.420 9.742 -4.646 -2.192 0.656 O10 JT5 10 JT5 O11 O11 O 0 1 N N N 8.559 0.438 9.086 -2.231 -0.570 -2.167 O11 JT5 11 JT5 C12 C12 C 0 1 Y N N 7.670 0.398 6.682 -0.232 -0.850 -0.597 C12 JT5 12 JT5 O13 O13 O 0 1 N N N 6.612 1.687 8.524 -2.267 -2.391 -0.456 O13 JT5 13 JT5 C14 C14 C 0 1 Y N N 8.426 -0.655 6.161 0.427 -1.640 0.328 C14 JT5 14 JT5 C15 C15 C 0 1 Y N N 8.709 -0.728 4.801 1.781 -1.476 0.540 C15 JT5 15 JT5 C16 C16 C 0 1 Y N N 8.240 0.263 3.928 2.484 -0.512 -0.180 C16 JT5 16 JT5 C17 C17 C 0 1 Y N N 7.481 1.322 4.447 1.816 0.281 -1.110 C17 JT5 17 JT5 C18 C18 C 0 1 Y N N 7.205 1.382 5.809 0.463 0.104 -1.318 C18 JT5 18 JT5 C19 C19 C 0 1 Y N N 8.538 0.192 2.501 3.939 -0.327 0.048 C19 JT5 19 JT5 C20 C20 C 0 1 Y N N 7.820 0.971 1.582 4.607 -1.120 0.979 C20 JT5 20 JT5 C21 C21 C 0 1 Y N N 8.107 0.897 0.221 5.960 -0.944 1.187 C21 JT5 21 JT5 C22 C22 C 0 1 Y N N 9.110 0.044 -0.239 6.652 0.018 0.474 C22 JT5 22 JT5 C23 C23 C 0 1 Y N N 9.827 -0.736 0.668 5.994 0.809 -0.451 C23 JT5 23 JT5 C24 C24 C 0 1 Y N N 9.543 -0.665 2.030 4.642 0.636 -0.672 C24 JT5 24 JT5 H25 H25 H 0 1 N N N 2.866 -2.240 7.745 -2.848 3.914 -0.484 H25 JT5 25 JT5 H26 H26 H 0 1 N N N 4.459 -1.177 9.012 -4.029 1.600 0.232 H26 JT5 26 JT5 H27 H27 H 0 1 N N N 4.872 -0.033 7.594 -3.151 1.363 -1.297 H27 JT5 27 JT5 H28 H28 H 0 1 N N N 7.546 -1.374 10.318 -2.446 -1.350 1.817 H28 JT5 28 JT5 H29 H29 H 0 1 N N N 6.023 -2.354 9.957 -3.026 0.278 2.243 H29 JT5 29 JT5 H30 H30 H 0 1 N N N 7.093 -3.761 8.556 -4.858 -1.321 2.518 H30 JT5 30 JT5 H31 H31 H 0 1 N N N 8.242 -2.501 7.976 -5.213 -0.263 1.132 H31 JT5 31 JT5 H32 H32 H 0 1 N N N 9.554 -3.530 9.274 -5.535 -2.569 0.596 H32 JT5 32 JT5 H33 H33 H 0 1 N N N 8.796 -1.423 6.824 -0.120 -2.386 0.885 H33 JT5 33 JT5 H34 H34 H 0 1 N N N 9.292 -1.551 4.416 2.294 -2.093 1.263 H34 JT5 34 JT5 H35 H35 H 0 1 N N N 7.110 2.093 3.788 2.356 1.029 -1.671 H35 JT5 35 JT5 H36 H36 H 0 1 N N N 6.621 2.204 6.197 -0.056 0.718 -2.039 H36 JT5 36 JT5 H37 H37 H 0 1 N N N 7.040 1.632 1.931 4.067 -1.872 1.536 H37 JT5 37 JT5 H38 H38 H 0 1 N N N 7.551 1.502 -0.480 6.479 -1.558 1.908 H38 JT5 38 JT5 H39 H39 H 0 1 N N N 9.331 -0.012 -1.295 7.711 0.153 0.640 H39 JT5 39 JT5 H40 H40 H 0 1 N N N 10.604 -1.397 0.314 6.539 1.559 -1.004 H40 JT5 40 JT5 H41 H41 H 0 1 N N N 10.100 -1.273 2.727 4.129 1.254 -1.394 H41 JT5 41 JT5 H42 H42 H 0 1 N N N 3.055 -3.307 5.528 -1.225 5.374 0.222 H42 JT5 42 # 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 JT5 H39 C22 SING N N 1 JT5 H38 C21 SING N N 2 JT5 C22 C21 DOUB Y N 3 JT5 C22 C23 SING Y N 4 JT5 C21 C20 SING Y N 5 JT5 H40 C23 SING N N 6 JT5 C23 C24 DOUB Y N 7 JT5 C20 H37 SING N N 8 JT5 C20 C19 DOUB Y N 9 JT5 C24 C19 SING Y N 10 JT5 C24 H41 SING N N 11 JT5 C19 C16 SING Y N 12 JT5 H35 C17 SING N N 13 JT5 C16 C17 DOUB Y N 14 JT5 C16 C15 SING Y N 15 JT5 H34 C15 SING N N 16 JT5 C17 C18 SING Y N 17 JT5 C15 C14 DOUB Y N 18 JT5 C18 H36 SING N N 19 JT5 C18 C12 DOUB Y N 20 JT5 C14 C12 SING Y N 21 JT5 C14 H33 SING N N 22 JT5 O1 N2 SING N N 23 JT5 O5 C3 DOUB N N 24 JT5 C12 S7 SING N N 25 JT5 N2 C3 SING N N 26 JT5 N2 H25 SING N N 27 JT5 C3 C4 SING N N 28 JT5 H27 C4 SING N N 29 JT5 H30 C9 SING N N 30 JT5 C4 N6 SING N N 31 JT5 C4 H26 SING N N 32 JT5 S7 O13 DOUB N N 33 JT5 S7 N6 SING N N 34 JT5 S7 O11 DOUB N N 35 JT5 H31 C9 SING N N 36 JT5 N6 C8 SING N N 37 JT5 C9 C8 SING N N 38 JT5 C9 O10 SING N N 39 JT5 H32 O10 SING N N 40 JT5 C8 H28 SING N N 41 JT5 C8 H29 SING N N 42 JT5 O1 H42 SING N N 43 # 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 JT5 SMILES ACDLabs 10.04 "O=C(NO)CN(CCO)S(=O)(=O)c2ccc(c1ccccc1)cc2" JT5 SMILES_CANONICAL CACTVS 3.341 "OCCN(CC(=O)NO)[S](=O)(=O)c1ccc(cc1)c2ccccc2" JT5 SMILES CACTVS 3.341 "OCCN(CC(=O)NO)[S](=O)(=O)c1ccc(cc1)c2ccccc2" JT5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N(CCO)CC(=O)NO" JT5 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N(CCO)CC(=O)NO" JT5 InChI InChI 1.03 "InChI=1S/C16H18N2O5S/c19-11-10-18(12-16(20)17-21)24(22,23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,19,21H,10-12H2,(H,17,20)" JT5 InChIKey InChI 1.03 QQDWEVONJRXVDB-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 JT5 "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide" JT5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-hydroxy-2-[2-hydroxyethyl-(4-phenylphenyl)sulfonyl-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 JT5 "Create component" 2007-08-14 RCSB JT5 "Modify aromatic_flag" 2011-06-04 RCSB JT5 "Modify descriptor" 2011-06-04 RCSB #