data_KLG # _chem_comp.id KLG _chem_comp.name "N-hydroxy-N~2~-[(2-phenylethyl)sulfonyl]glycinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-05 _chem_comp.pdbx_modified_date 2012-06-29 _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 258.294 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KLG _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 3RTS _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 KLG O3 O3 O 0 1 N N N 2.775 -2.606 3.831 4.316 0.014 -0.959 O3 KLG 1 KLG C10 C10 C 0 1 N N N 1.638 -2.654 4.290 3.758 0.750 -0.173 C10 KLG 2 KLG N1 N1 N 0 1 N N N 1.264 -2.038 5.406 4.396 1.840 0.299 N1 KLG 3 KLG O4 O4 O 0 1 N N N 2.193 -1.260 6.074 5.717 2.125 -0.123 O4 KLG 4 KLG C9 C9 C 0 1 N N N 0.575 -3.474 3.634 2.349 0.450 0.270 C9 KLG 5 KLG N2 N2 N 0 1 N N N 0.986 -4.857 3.525 1.882 -0.774 -0.385 N2 KLG 6 KLG S1 S1 S 0 1 N N N 1.470 -5.885 4.677 0.532 -1.551 0.179 S1 KLG 7 KLG O1 O1 O 0 1 N N N 0.888 -7.138 4.644 0.401 -2.685 -0.667 O1 KLG 8 KLG O2 O2 O 0 1 N N N 0.400 -5.490 5.555 0.770 -1.699 1.572 O2 KLG 9 KLG C8 C8 C 0 1 N N N 2.566 -5.375 5.838 -0.821 -0.378 -0.114 C8 KLG 10 KLG C7 C7 C 0 1 N N N 2.736 -6.355 7.006 -2.138 -0.987 0.371 C7 KLG 11 KLG C6 C6 C 0 1 Y N N 4.130 -6.410 7.587 -3.261 -0.013 0.127 C6 KLG 12 KLG C3 C3 C 0 1 Y N N 5.255 -6.321 6.768 -3.595 0.914 1.097 C3 KLG 13 KLG C1 C1 C 0 1 Y N N 6.514 -6.421 7.335 -4.626 1.807 0.873 C1 KLG 14 KLG C5 C5 C 0 1 Y N N 4.273 -6.620 8.967 -3.955 -0.043 -1.068 C5 KLG 15 KLG C4 C4 C 0 1 Y N N 5.535 -6.710 9.543 -4.986 0.850 -1.291 C4 KLG 16 KLG C2 C2 C 0 1 Y N N 6.654 -6.613 8.719 -5.323 1.774 -0.320 C2 KLG 17 KLG H9 H9 H 0 1 N N N -0.343 -3.419 4.237 2.330 0.314 1.352 H9 KLG 18 KLG H9A H9A H 0 1 N N N 0.386 -3.076 2.626 1.698 1.280 -0.003 H9A KLG 19 KLG HN2 HN2 H 0 1 N N N 0.178 -5.306 3.143 2.362 -1.129 -1.148 HN2 KLG 20 KLG H8 H8 H 0 1 N N N 3.545 -5.253 5.351 -0.625 0.545 0.431 H8 KLG 21 KLG H8A H8A H 0 1 N N N 2.209 -4.418 6.246 -0.891 -0.163 -1.180 H8A KLG 22 KLG H7 H7 H 0 1 N N N 2.050 -6.044 7.808 -2.333 -1.911 -0.174 H7 KLG 23 KLG H7A H7A H 0 1 N N N 2.486 -7.361 6.639 -2.068 -1.202 1.437 H7A KLG 24 KLG H3 H3 H 0 1 N N N 5.145 -6.176 5.703 -3.050 0.940 2.029 H3 KLG 25 KLG H1 H1 H 0 1 N N N 7.392 -6.351 6.710 -4.887 2.531 1.631 H1 KLG 26 KLG H5 H5 H 0 1 N N N 3.394 -6.713 9.588 -3.692 -0.765 -1.828 H5 KLG 27 KLG H4 H4 H 0 1 N N N 5.646 -6.852 10.608 -5.528 0.827 -2.226 H4 KLG 28 KLG H2 H2 H 0 1 N N N 7.642 -6.686 9.150 -6.129 2.472 -0.494 H2 KLG 29 KLG H13 H13 H 0 1 N N N 0.332 -2.134 5.755 3.949 2.429 0.927 H13 KLG 30 KLG H14 H14 H 0 1 N N N 3.024 -1.293 5.614 6.091 2.926 0.270 H14 KLG 31 # 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 KLG O3 C10 DOUB N N 1 KLG C10 N1 SING N N 2 KLG N1 O4 SING N N 3 KLG C9 C10 SING N N 4 KLG C9 H9 SING N N 5 KLG C9 H9A SING N N 6 KLG N2 C9 SING N N 7 KLG N2 S1 SING N N 8 KLG N2 HN2 SING N N 9 KLG S1 O2 DOUB N N 10 KLG S1 C8 SING N N 11 KLG O1 S1 DOUB N N 12 KLG C8 C7 SING N N 13 KLG C8 H8 SING N N 14 KLG C8 H8A SING N N 15 KLG C7 C6 SING N N 16 KLG C7 H7 SING N N 17 KLG C7 H7A SING N N 18 KLG C6 C5 SING Y N 19 KLG C3 C6 DOUB Y N 20 KLG C3 C1 SING Y N 21 KLG C3 H3 SING N N 22 KLG C1 C2 DOUB Y N 23 KLG C1 H1 SING N N 24 KLG C5 C4 DOUB Y N 25 KLG C5 H5 SING N N 26 KLG C4 H4 SING N N 27 KLG C2 C4 SING Y N 28 KLG C2 H2 SING N N 29 KLG N1 H13 SING N N 30 KLG O4 H14 SING N N 31 # 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 KLG SMILES ACDLabs 12.01 "O=C(NO)CNS(=O)(=O)CCc1ccccc1" KLG SMILES_CANONICAL CACTVS 3.370 "ONC(=O)CN[S](=O)(=O)CCc1ccccc1" KLG SMILES CACTVS 3.370 "ONC(=O)CN[S](=O)(=O)CCc1ccccc1" KLG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)CCS(=O)(=O)NCC(=O)NO" KLG SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)CCS(=O)(=O)NCC(=O)NO" KLG InChI InChI 1.03 "InChI=1S/C10H14N2O4S/c13-10(12-14)8-11-17(15,16)7-6-9-4-2-1-3-5-9/h1-5,11,14H,6-8H2,(H,12,13)" KLG InChIKey InChI 1.03 CWDYQHCEZVYJNX-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 KLG "SYSTEMATIC NAME" ACDLabs 12.01 "N-hydroxy-N~2~-[(2-phenylethyl)sulfonyl]glycinamide" KLG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-oxidanyl-2-(phenethylsulfonylamino)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 KLG "Create component" 2011-05-05 RCSB KLG "Modify formula" 2011-05-11 RCSB KLG "Modify aromatic_flag" 2011-06-04 RCSB KLG "Modify descriptor" 2011-06-04 RCSB #