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 
# 
