data_NGH
# 
_chem_comp.id                                    NGH 
_chem_comp.name                                  "N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H20 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                     2003-08-06 
_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                        316.373 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NGH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
NGH C1   C1   C 0 1 Y N N 35.555 -20.602 15.922 0.465  1.102  1.744  C1   NGH 1  
NGH C2   C2   C 0 1 Y N N 35.850 -21.585 15.059 0.650  0.679  3.046  C2   NGH 2  
NGH C3   C3   C 0 1 Y N N 36.853 -22.398 15.262 -0.267 -0.180 3.632  C3   NGH 3  
NGH C4   C4   C 0 1 Y N N 37.811 -22.202 16.261 -1.366 -0.617 2.906  C4   NGH 4  
NGH C5   C5   C 0 1 Y N N 37.513 -21.184 17.156 -1.550 -0.186 1.607  C5   NGH 5  
NGH C6   C6   C 0 1 Y N N 36.426 -20.423 16.989 -0.633 0.670  1.025  C6   NGH 6  
NGH O1   O1   O 0 1 N N N 36.921 -23.566 14.538 -0.087 -0.599 4.912  O1   NGH 7  
NGH C7   C7   C 0 1 N N N 37.343 -24.751 13.851 -1.182 -1.462 5.223  C7   NGH 8  
NGH S1   S1   S 0 1 N N N 36.098 -18.991 18.051 -0.867 1.212  -0.634 S1   NGH 9  
NGH O2   O2   O 0 1 N N N 36.845 -19.170 19.243 -2.255 1.064  -0.897 O2   NGH 10 
NGH O3   O3   O 0 1 N N N 34.703 -18.923 18.234 -0.132 2.423  -0.752 O3   NGH 11 
NGH N    N    N 0 1 N N R 36.565 -17.198 17.445 -0.103 0.125  -1.622 N    NGH 12 
NGH C9   C9   C 0 1 N N N 35.348 -16.443 16.840 -0.789 -1.105 -2.026 C9   NGH 13 
NGH C10  C10  C 0 1 N N N 37.835 -16.695 16.585 1.257  0.392  -2.093 C10  NGH 14 
NGH C11  C11  C 0 1 N N N 38.752 -17.462 15.574 2.249  -0.181 -1.114 C11  NGH 15 
NGH N1   N1   N 0 1 N N N 39.691 -18.035 16.432 3.571  -0.055 -1.342 N1   NGH 16 
NGH O4   O4   O 0 1 N N N 40.711 -18.724 15.839 4.503  -0.595 -0.423 O4   NGH 17 
NGH O5   O5   O 0 1 N N N 38.338 -17.806 14.337 1.857  -0.758 -0.122 O5   NGH 18 
NGH C12  C12  C 0 1 N N N 34.859 -15.111 17.546 -1.127 -1.035 -3.517 C12  NGH 19 
NGH C13  C13  C 0 1 N N N 33.396 -15.294 18.084 -1.718 -2.371 -3.969 C13  NGH 20 
NGH C14  C14  C 0 1 N N N 34.845 -13.890 16.612 -2.145 0.081  -3.757 C14  NGH 21 
NGH H1   H1   H 0 1 N N N 34.656 -19.982 15.765 1.178  1.772  1.288  H1   NGH 22 
NGH H2   H2   H 0 1 N N N 35.245 -21.730 14.148 1.508  1.017  3.608  H2   NGH 23 
NGH H4   H4   H 0 1 N N N 38.732 -22.805 16.337 -2.081 -1.287 3.360  H4   NGH 24 
NGH H5   H5   H 0 1 N N N 38.159 -20.974 18.025 -2.408 -0.522 1.043  H5   NGH 25 
NGH H71  1H7  H 0 1 N N N 37.873 -25.173 14.736 -1.081 -1.824 6.246  H71  NGH 26 
NGH H72  2H7  H 0 1 N N N 37.398 -25.697 13.264 -2.118 -0.912 5.123  H72  NGH 27 
NGH H73  3H7  H 0 1 N N N 38.079 -24.214 13.208 -1.184 -2.308 4.536  H73  NGH 28 
NGH H91  1H9  H 0 1 N N N 34.488 -17.148 16.760 -0.140 -1.960 -1.840 H91  NGH 29 
NGH H92  2H9  H 0 1 N N N 35.552 -16.230 15.765 -1.708 -1.214 -1.450 H92  NGH 30 
NGH H101 1H10 H 0 0 N N N 38.537 -16.265 17.337 1.401  -0.068 -3.070 H101 NGH 31 
NGH H102 2H10 H 0 0 N N N 37.464 -15.809 16.018 1.408  1.469  -2.173 H102 NGH 32 
NGH HN1  HN1  H 0 1 N N N 39.634 -17.954 17.447 3.885  0.406  -2.136 HN1  NGH 33 
NGH HO4  HO4  H 0 1 N N N 41.350 -19.114 16.423 5.384  -0.397 -0.769 HO4  NGH 34 
NGH H12  H12  H 0 1 N N N 35.590 -14.923 18.367 -0.220 -0.828 -4.085 H12  NGH 35 
NGH H131 1H13 H 0 0 N N N 33.305 -16.180 18.755 -1.959 -2.321 -5.031 H131 NGH 36 
NGH H132 2H13 H 0 0 N N N 33.052 -14.357 18.581 -0.993 -3.166 -3.798 H132 NGH 37 
NGH H133 3H13 H 0 0 N N N 32.694 -15.624 17.283 -2.625 -2.578 -3.400 H133 NGH 38 
NGH H141 1H14 H 0 0 N N N 34.239 -14.098 15.700 -3.057 -0.132 -3.199 H141 NGH 39 
NGH H142 2H14 H 0 0 N N N 34.501 -12.953 17.109 -1.728 1.031  -3.423 H142 NGH 40 
NGH H143 3H14 H 0 0 N N N 35.845 -13.742 16.141 -2.376 0.139  -4.821 H143 NGH 41 
# 
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 
NGH C1  C2   DOUB Y N 1  
NGH C1  C6   SING Y N 2  
NGH C1  H1   SING N N 3  
NGH C2  C3   SING Y N 4  
NGH C2  H2   SING N N 5  
NGH C3  C4   DOUB Y N 6  
NGH C3  O1   SING N N 7  
NGH C4  C5   SING Y N 8  
NGH C4  H4   SING N N 9  
NGH C5  C6   DOUB Y N 10 
NGH C5  H5   SING N N 11 
NGH C6  S1   SING N N 12 
NGH O1  C7   SING N N 13 
NGH C7  H71  SING N N 14 
NGH C7  H72  SING N N 15 
NGH C7  H73  SING N N 16 
NGH S1  O2   DOUB N N 17 
NGH S1  O3   DOUB N N 18 
NGH S1  N    SING N N 19 
NGH N   C9   SING N N 20 
NGH N   C10  SING N N 21 
NGH C9  C12  SING N N 22 
NGH C9  H91  SING N N 23 
NGH C9  H92  SING N N 24 
NGH C10 C11  SING N N 25 
NGH C10 H101 SING N N 26 
NGH C10 H102 SING N N 27 
NGH C11 N1   SING N N 28 
NGH C11 O5   DOUB N N 29 
NGH N1  O4   SING N N 30 
NGH N1  HN1  SING N N 31 
NGH O4  HO4  SING N N 32 
NGH C12 C13  SING N N 33 
NGH C12 C14  SING N N 34 
NGH C12 H12  SING N N 35 
NGH C13 H131 SING N N 36 
NGH C13 H132 SING N N 37 
NGH C13 H133 SING N N 38 
NGH C14 H141 SING N N 39 
NGH C14 H142 SING N N 40 
NGH C14 H143 SING N N 41 
# 
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 
NGH SMILES           ACDLabs              10.04 "O=C(NO)CN(S(=O)(=O)c1ccc(OC)cc1)CC(C)C"                                                                           
NGH SMILES_CANONICAL CACTVS               3.341 "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)CC(=O)NO"                                                                         
NGH SMILES           CACTVS               3.341 "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)CC(=O)NO"                                                                         
NGH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[N@](CC(=O)NO)S(=O)(=O)c1ccc(cc1)OC"                                                                        
NGH SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(cc1)OC"                                                                           
NGH InChI            InChI                1.03  "InChI=1S/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16)" 
NGH InChIKey         InChI                1.03  JIRXORZYIXSWOB-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 
NGH "SYSTEMATIC NAME" ACDLabs              10.04 "N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-N~2~-(2-methylpropyl)glycinamide" 
NGH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)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 
NGH "Create component"  2003-08-06 RCSB 
NGH "Modify descriptor" 2011-06-04 RCSB 
# 
