data_NHK # _chem_comp.id NHK _chem_comp.name "N-hydroxy-N~2~-(2-hydroxyethyl)-N~2~-[(4-methoxyphenyl)sulfonyl]glycinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 N2 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-15 _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 304.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NHK _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 3NX7 _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 NHK O4 O4 O 0 1 N N N -0.243 -5.712 -5.386 -0.339 -0.972 -2.356 O4 NHK 1 NHK S1 S1 S 0 1 N N N -1.490 -6.160 -4.800 -0.348 0.003 -1.323 S1 NHK 2 NHK O3 O3 O 0 1 N N N -1.410 -7.538 -4.383 -0.790 1.339 -1.519 O3 NHK 3 NHK N2 N2 N 0 1 N N N -1.837 -5.241 -3.598 -1.273 -0.621 -0.099 N2 NHK 4 NHK C10 C10 C 0 1 N N N -1.268 -3.893 -3.470 -1.911 0.276 0.867 C10 NHK 5 NHK C9 C9 C 0 1 N N N -2.203 -2.905 -4.141 -3.324 0.563 0.430 C9 NHK 6 NHK O1 O1 O 0 1 N N N -3.377 -2.835 -3.803 -3.756 0.066 -0.589 O1 NHK 7 NHK N1 N1 N 0 1 N N N -1.685 -2.159 -5.128 -4.108 1.371 1.171 N1 NHK 8 NHK O2 O2 O 0 1 N N N -2.492 -1.261 -5.817 -5.436 1.640 0.760 O2 NHK 9 NHK C8 C8 C 0 1 N N N -2.834 -5.701 -2.637 -1.453 -2.070 0.017 C8 NHK 10 NHK C6 C6 C 0 1 N N N -2.470 -5.241 -1.226 -0.424 -2.635 0.999 C6 NHK 11 NHK O6 O6 O 0 1 N N N -1.269 -5.893 -0.798 -0.679 -2.116 2.306 O6 NHK 12 NHK C3 C3 C 0 1 Y N N -2.644 -6.056 -5.910 1.306 0.109 -0.725 C3 NHK 13 NHK C5 C5 C 0 1 Y N N -2.493 -5.162 -6.974 2.170 -0.958 -0.892 C5 NHK 14 NHK C7 C7 C 0 1 Y N N -3.465 -5.080 -7.964 3.467 -0.877 -0.424 C7 NHK 15 NHK C4 C4 C 0 1 Y N N -4.603 -5.886 -7.903 3.903 0.275 0.215 C4 NHK 16 NHK C2 C2 C 0 1 Y N N -4.757 -6.788 -6.842 3.034 1.344 0.381 C2 NHK 17 NHK C1 C1 C 0 1 Y N N -3.776 -6.889 -5.852 1.740 1.260 -0.094 C1 NHK 18 NHK O5 O5 O 0 1 N N N -5.527 -5.766 -8.916 5.179 0.356 0.677 O5 NHK 19 NHK C11 C11 C 0 1 N N N -6.595 -6.676 -9.182 5.558 1.572 1.323 C11 NHK 20 NHK H10 H10 H 0 1 N N N -1.157 -3.636 -2.406 -1.923 -0.197 1.849 H10 NHK 21 NHK H10A H10A H 0 0 N N N -0.281 -3.859 -3.955 -1.351 1.210 0.921 H10A NHK 22 NHK HN1 HN1 H 0 1 N N N -0.718 -2.249 -5.368 -3.763 1.768 1.986 HN1 NHK 23 NHK HO2 HO2 H 0 1 N N N -3.375 -1.297 -5.469 -5.920 2.229 1.355 HO2 NHK 24 NHK H8 H8 H 0 1 N N N -3.816 -5.286 -2.909 -2.458 -2.283 0.381 H8 NHK 25 NHK H8A H8A H 0 1 N N N -2.875 -6.800 -2.658 -1.315 -2.533 -0.960 H8A NHK 26 NHK H6 H6 H 0 1 N N N -2.314 -4.152 -1.226 -0.500 -3.722 1.018 H6 NHK 27 NHK H6A H6A H 0 1 N N N -3.289 -5.496 -0.537 0.577 -2.346 0.682 H6A NHK 28 NHK HO6 HO6 H 0 1 N N N -1.047 -5.604 0.079 -0.064 -2.433 2.981 HO6 NHK 29 NHK H5 H5 H 0 1 N N N -1.617 -4.532 -7.027 1.830 -1.855 -1.389 H5 NHK 30 NHK H7 H7 H 0 1 N N N -3.339 -4.389 -8.785 4.142 -1.711 -0.554 H7 NHK 31 NHK H2 H2 H 0 1 N N N -5.639 -7.409 -6.789 3.371 2.241 0.878 H2 NHK 32 NHK H1 H1 H 0 1 N N N -3.886 -7.602 -5.048 1.064 2.094 0.032 H1 NHK 33 NHK H11 H11 H 0 1 N N N -7.170 -6.324 -10.051 5.444 2.404 0.628 H11 NHK 34 NHK H11A H11A H 0 0 N N N -6.182 -7.673 -9.395 4.921 1.736 2.193 H11A NHK 35 NHK H11B H11B H 0 0 N N N -7.256 -6.732 -8.304 6.598 1.505 1.643 H11B NHK 36 # 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 NHK O4 S1 DOUB N N 1 NHK S1 O3 DOUB N N 2 NHK S1 N2 SING N N 3 NHK S1 C3 SING N N 4 NHK N2 C10 SING N N 5 NHK N2 C8 SING N N 6 NHK C10 C9 SING N N 7 NHK C9 O1 DOUB N N 8 NHK C9 N1 SING N N 9 NHK N1 O2 SING N N 10 NHK C8 C6 SING N N 11 NHK C6 O6 SING N N 12 NHK C3 C5 DOUB Y N 13 NHK C3 C1 SING Y N 14 NHK C5 C7 SING Y N 15 NHK C7 C4 DOUB Y N 16 NHK C4 C2 SING Y N 17 NHK C4 O5 SING N N 18 NHK C2 C1 DOUB Y N 19 NHK O5 C11 SING N N 20 NHK C10 H10 SING N N 21 NHK C10 H10A SING N N 22 NHK N1 HN1 SING N N 23 NHK O2 HO2 SING N N 24 NHK C8 H8 SING N N 25 NHK C8 H8A SING N N 26 NHK C6 H6 SING N N 27 NHK C6 H6A SING N N 28 NHK O6 HO6 SING N N 29 NHK C5 H5 SING N N 30 NHK C7 H7 SING N N 31 NHK C2 H2 SING N N 32 NHK C1 H1 SING N N 33 NHK C11 H11 SING N N 34 NHK C11 H11A SING N N 35 NHK C11 H11B SING N N 36 # 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 NHK SMILES ACDLabs 12.01 "O=S(=O)(N(CC(=O)NO)CCO)c1ccc(OC)cc1" NHK SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1)[S](=O)(=O)N(CCO)CC(=O)NO" NHK SMILES CACTVS 3.370 "COc1ccc(cc1)[S](=O)(=O)N(CCO)CC(=O)NO" NHK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1)S(=O)(=O)N(CCO)CC(=O)NO" NHK SMILES "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1)S(=O)(=O)N(CCO)CC(=O)NO" NHK InChI InChI 1.03 "InChI=1S/C11H16N2O6S/c1-19-9-2-4-10(5-3-9)20(17,18)13(6-7-14)8-11(15)12-16/h2-5,14,16H,6-8H2,1H3,(H,12,15)" NHK InChIKey InChI 1.03 IVGHGMHNUBCTDC-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 NHK "SYSTEMATIC NAME" ACDLabs 12.01 "N-hydroxy-N~2~-(2-hydroxyethyl)-N~2~-[(4-methoxyphenyl)sulfonyl]glycinamide" NHK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-hydroxy-2-[2-hydroxyethyl-(4-methoxyphenyl)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 NHK "Create component" 2010-07-15 RCSB NHK "Modify aromatic_flag" 2011-06-04 RCSB NHK "Modify descriptor" 2011-06-04 RCSB #