data_KLJ # _chem_comp.id KLJ _chem_comp.name "N-hydroxy-N~2~-{[2-(4-methoxyphenyl)ethyl]sulfonyl}glycinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 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 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 288.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KLJ _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 3RTU _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 KLJ C1 C1 C 0 1 N N N 2.974 -5.425 6.241 1.235 -1.523 -0.389 C1 KLJ 1 KLJ N1 N1 N 0 1 N N N 1.118 -4.696 3.670 -2.701 -0.688 0.374 N1 KLJ 2 KLJ O1 O1 O 0 1 N N N 7.488 -7.170 9.272 5.956 1.396 0.569 O1 KLJ 3 KLJ S1 S1 S 0 1 N N N 1.213 -5.897 4.765 -1.490 -1.660 -0.203 S1 KLJ 4 KLJ C2 C2 C 0 1 Y N N 4.051 -5.979 7.142 2.499 -0.742 -0.133 C2 KLJ 5 KLJ N2 N2 N 0 1 N N N 1.134 -1.605 5.355 -4.772 2.297 -0.273 N2 KLJ 6 KLJ O2 O2 O 0 1 N N N 2.747 -2.425 3.981 -4.981 0.466 0.963 O2 KLJ 7 KLJ C3 C3 C 0 1 Y N N 3.912 -6.325 8.463 3.177 -0.899 1.062 C3 KLJ 8 KLJ O3 O3 O 0 1 N N N 0.129 -6.780 4.523 -1.541 -2.812 0.627 O3 KLJ 9 KLJ C4 C4 C 0 1 Y N N 5.075 -6.764 9.167 4.335 -0.184 1.299 C4 KLJ 10 KLJ O4 O4 O 0 1 N N N 2.057 -1.063 6.230 -6.035 2.778 0.149 O4 KLJ 11 KLJ C5 C5 C 0 1 Y N N 6.365 -6.770 8.541 4.818 0.692 0.338 C5 KLJ 12 KLJ O5 O5 O 0 1 N N N 2.441 -6.554 4.442 -1.747 -1.749 -1.597 O5 KLJ 13 KLJ C6 C6 C 0 1 Y N N 5.326 -5.975 6.512 2.981 0.126 -1.095 C6 KLJ 14 KLJ C7 C7 C 0 1 Y N N 6.500 -6.375 7.180 4.135 0.847 -0.860 C7 KLJ 15 KLJ C8 C8 C 0 1 N N N 1.444 -5.555 6.351 0.031 -0.720 0.106 C8 KLJ 16 KLJ C9 C9 C 0 1 N N N 8.786 -7.335 8.710 6.394 2.279 -0.465 C9 KLJ 17 KLJ C10 C10 C 0 1 N N N 1.582 -2.415 4.399 -4.312 1.116 0.187 C10 KLJ 18 KLJ C11 C11 C 0 1 N N N 0.551 -3.377 3.846 -2.968 0.604 -0.263 C11 KLJ 19 KLJ H1 H1 H 0 1 N N N 3.197 -5.886 5.267 1.134 -1.709 -1.459 H1 KLJ 20 KLJ H1A H1A H 0 1 N N N 3.139 -4.339 6.288 1.282 -2.474 0.142 H1A KLJ 21 KLJ HN1 HN1 H 0 1 N N N 0.574 -5.092 2.930 -3.232 -0.974 1.133 HN1 KLJ 22 KLJ H3 H3 H 0 1 N N N 2.952 -6.267 8.955 2.801 -1.581 1.810 H3 KLJ 23 KLJ H4 H4 H 0 1 N N N 4.981 -7.098 10.190 4.864 -0.307 2.233 H4 KLJ 24 KLJ H6 H6 H 0 1 N N N 5.397 -5.653 5.483 2.452 0.244 -2.029 H6 KLJ 25 KLJ H7 H7 H 0 1 N N N 7.459 -6.382 6.682 4.511 1.525 -1.612 H7 KLJ 26 KLJ H8 H8 H 0 1 N N N 1.100 -6.338 7.043 0.132 -0.534 1.175 H8 KLJ 27 KLJ H8A H8A H 0 1 N N N 0.932 -4.647 6.703 -0.016 0.230 -0.425 H8A KLJ 28 KLJ H9 H9 H 0 1 N N N 9.488 -7.654 9.494 7.311 2.778 -0.153 H9 KLJ 29 KLJ H9A H9A H 0 1 N N N 8.749 -8.098 7.919 6.583 1.709 -1.375 H9A KLJ 30 KLJ H9B H9B H 0 1 N N N 9.124 -6.380 8.282 5.622 3.025 -0.658 H9B KLJ 31 KLJ H11 H11 H 0 1 N N N 0.200 -3.005 2.872 -2.194 1.316 0.022 H11 KLJ 32 KLJ H11A H11A H 0 0 N N N -0.293 -3.441 4.549 -2.970 0.482 -1.346 H11A KLJ 33 KLJ H15 H15 H 0 1 N N N 0.160 -1.395 5.438 -4.238 2.817 -0.894 H15 KLJ 34 KLJ H16 H16 H 0 1 N N N 2.935 -1.245 5.917 -6.278 3.632 -0.234 H16 KLJ 35 # 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 KLJ C1 C8 SING N N 1 KLJ C1 C2 SING N N 2 KLJ C1 H1 SING N N 3 KLJ C1 H1A SING N N 4 KLJ N1 C11 SING N N 5 KLJ N1 S1 SING N N 6 KLJ N1 HN1 SING N N 7 KLJ S1 C8 SING N N 8 KLJ C2 C3 SING Y N 9 KLJ N2 O4 SING N N 10 KLJ O2 C10 DOUB N N 11 KLJ C3 C4 DOUB Y N 12 KLJ C3 H3 SING N N 13 KLJ O3 S1 DOUB N N 14 KLJ C4 H4 SING N N 15 KLJ C5 O1 SING N N 16 KLJ C5 C4 SING Y N 17 KLJ O5 S1 DOUB N N 18 KLJ C6 C2 DOUB Y N 19 KLJ C6 C7 SING Y N 20 KLJ C6 H6 SING N N 21 KLJ C7 C5 DOUB Y N 22 KLJ C7 H7 SING N N 23 KLJ C8 H8 SING N N 24 KLJ C8 H8A SING N N 25 KLJ C9 O1 SING N N 26 KLJ C9 H9 SING N N 27 KLJ C9 H9A SING N N 28 KLJ C9 H9B SING N N 29 KLJ C10 N2 SING N N 30 KLJ C11 C10 SING N N 31 KLJ C11 H11 SING N N 32 KLJ C11 H11A SING N N 33 KLJ N2 H15 SING N N 34 KLJ O4 H16 SING N N 35 # 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 KLJ SMILES ACDLabs 12.01 "O=C(NO)CNS(=O)(=O)CCc1ccc(OC)cc1" KLJ SMILES_CANONICAL CACTVS 3.370 "COc1ccc(CC[S](=O)(=O)NCC(=O)NO)cc1" KLJ SMILES CACTVS 3.370 "COc1ccc(CC[S](=O)(=O)NCC(=O)NO)cc1" KLJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "COc1ccc(cc1)CCS(=O)(=O)NCC(=O)NO" KLJ SMILES "OpenEye OEToolkits" 1.7.2 "COc1ccc(cc1)CCS(=O)(=O)NCC(=O)NO" KLJ InChI InChI 1.03 "InChI=1S/C11H16N2O5S/c1-18-10-4-2-9(3-5-10)6-7-19(16,17)12-8-11(14)13-15/h2-5,12,15H,6-8H2,1H3,(H,13,14)" KLJ InChIKey InChI 1.03 LMKSZZKXCRCXFM-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 KLJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-hydroxy-N~2~-{[2-(4-methoxyphenyl)ethyl]sulfonyl}glycinamide" KLJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-[2-(4-methoxyphenyl)ethylsulfonylamino]-N-oxidanyl-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 KLJ "Create component" 2011-05-05 RCSB KLJ "Modify formula" 2011-05-05 RCSB KLJ "Modify aromatic_flag" 2011-06-04 RCSB KLJ "Modify descriptor" 2011-06-04 RCSB #