data_NHB
# 
_chem_comp.id                                    NHB 
_chem_comp.name                                  N-HYDROXY-4-(METHYL{[5-(2-PYRIDINYL)-2-THIENYL]SULFONYL}AMINO)BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 N3 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-25 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        389.449 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NHB 
_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        1W22 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
NHB C7   C7   C 0 1 Y N N 0.076  16.733 26.019 -0.348 -0.798 -5.617 C7   NHB 1  
NHB C8   C8   C 0 1 Y N N -0.538 17.409 24.968 -0.929 -1.119 -6.830 C8   NHB 2  
NHB C9   C9   C 0 1 Y N N 0.223  17.668 23.833 -2.239 -0.721 -7.065 C9   NHB 3  
NHB C10  C10  C 0 1 Y N N 1.568  17.258 23.777 -2.921 -0.021 -6.087 C10  NHB 4  
NHB N11  N11  N 0 1 Y N N 2.142  16.623 24.798 -2.348 0.267  -4.936 N11  NHB 5  
NHB C6   C6   C 0 1 Y N N 1.425  16.341 25.919 -1.095 -0.089 -4.674 C6   NHB 6  
NHB C4   C4   C 0 1 Y N N 2.023  15.677 26.993 -0.490 0.260  -3.373 C4   NHB 7  
NHB S5   S5   S 0 1 Y N N 1.549  15.951 28.573 1.149  -0.094 -2.763 S5   NHB 8  
NHB C3   C3   C 0 1 Y N N 3.026  14.770 27.028 -1.041 0.943  -2.321 C3   NHB 9  
NHB C2   C2   C 0 1 Y N N 3.376  14.330 28.265 -0.278 1.149  -1.194 C2   NHB 10 
NHB C1   C1   C 0 1 Y N N 2.655  14.887 29.243 0.996  0.681  -1.162 C1   NHB 11 
NHB S12  S12  S 0 1 N N N 2.802  14.587 30.967 2.189  0.801  0.128  S12  NHB 12 
NHB O13  O13  O 0 1 N N N 2.587  15.844 31.738 1.793  1.916  0.916  O13  NHB 13 
NHB O14  O14  O 0 1 N N N 4.165  14.027 31.302 3.454  0.645  -0.499 O14  NHB 14 
NHB N15  N15  N 0 1 N N N 1.579  13.512 31.163 2.002  -0.525 1.100  N15  NHB 15 
NHB C16  C16  C 0 1 N N N 0.225  14.017 31.397 2.754  -1.751 0.819  C16  NHB 16 
NHB C17  C17  C 0 1 Y N N 1.790  12.195 31.062 1.132  -0.477 2.183  C17  NHB 17 
NHB C18  C18  C 0 1 Y N N 1.901  11.401 32.189 1.388  -1.246 3.315  C18  NHB 18 
NHB C19  C19  C 0 1 Y N N 2.107  10.030 32.074 0.528  -1.200 4.389  C19  NHB 19 
NHB C22  C22  C 0 1 Y N N 1.893  11.598 29.817 0.009  0.344  2.136  C22  NHB 20 
NHB C21  C21  C 0 1 Y N N 2.097  10.223 29.707 -0.856 0.390  3.204  C21  NHB 21 
NHB C20  C20  C 0 1 Y N N 2.215  9.413  30.833 -0.602 -0.380 4.342  C20  NHB 22 
NHB C23  C23  C 0 1 N N N 2.484  7.890  30.709 -1.526 -0.329 5.491  C23  NHB 23 
NHB O25  O25  O 0 1 N N N 2.622  7.353  29.623 -1.304 -1.001 6.480  O25  NHB 24 
NHB N24  N24  N 0 1 N N N 2.613  7.212  31.829 -2.616 0.461  5.445  N24  NHB 25 
NHB O26  O26  O 0 1 N N N 3.003  5.913  31.809 -3.503 0.510  6.548  O26  NHB 26 
NHB H7   H7   H 0 1 N N N -0.496 16.504 26.934 0.668  -1.092 -5.402 H7   NHB 27 
NHB H8   H8   H 0 1 N N N -1.592 17.728 25.033 -0.376 -1.666 -7.580 H8   NHB 28 
NHB H9   H9   H 0 1 N N N -0.228 18.195 22.976 -2.720 -0.956 -8.003 H9   NHB 29 
NHB H10  H10  H 0 1 N N N 2.159  17.467 22.869 -3.940 0.288  -6.267 H10  NHB 30 
NHB H3   H3   H 0 1 N N N 3.527  14.411 26.113 -2.056 1.309  -2.373 H3   NHB 31 
NHB H2   H2   H 0 1 N N N 4.173  13.589 28.444 -0.685 1.684  -0.348 H2   NHB 32 
NHB H161 1H16 H 0 0 N N N -0.607 13.286 31.530 2.502  -2.510 1.559  H161 NHB 33 
NHB H162 2H16 H 0 0 N N N -0.043 14.722 30.576 2.496  -2.115 -0.175 H162 NHB 34 
NHB H163 3H16 H 0 0 N N N 0.244  14.705 32.275 3.822  -1.540 0.863  H163 NHB 35 
NHB H18  H18  H 0 1 N N N 1.825  11.860 33.189 2.261  -1.880 3.350  H18  NHB 36 
NHB H19  H19  H 0 1 N N N 2.187  9.418  32.988 0.727  -1.798 5.266  H19  NHB 37 
NHB H22  H22  H 0 1 N N N 1.813  12.214 28.906 -0.186 0.940  1.257  H22  NHB 38 
NHB H21  H21  H 0 1 N N N 2.166  9.767  28.705 -1.730 1.024  3.165  H21  NHB 39 
NHB H24  H24  H 0 1 N N N 2.418  7.667  32.721 -2.793 0.997  4.656  H24  NHB 40 
NHB H26  H26  H 0 1 N N N 3.096  5.423  32.618 -4.208 1.129  6.313  H26  NHB 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 
NHB C7  C8   DOUB Y N 1  
NHB C7  C6   SING Y N 2  
NHB C7  H7   SING N N 3  
NHB C8  C9   SING Y N 4  
NHB C8  H8   SING N N 5  
NHB C9  C10  DOUB Y N 6  
NHB C9  H9   SING N N 7  
NHB C10 N11  SING Y N 8  
NHB C10 H10  SING N N 9  
NHB N11 C6   DOUB Y N 10 
NHB C6  C4   SING N N 11 
NHB C4  S5   SING Y N 12 
NHB C4  C3   DOUB Y N 13 
NHB S5  C1   SING Y N 14 
NHB C3  C2   SING Y N 15 
NHB C3  H3   SING N N 16 
NHB C2  C1   DOUB Y N 17 
NHB C2  H2   SING N N 18 
NHB C1  S12  SING N N 19 
NHB S12 O13  DOUB N N 20 
NHB S12 O14  DOUB N N 21 
NHB S12 N15  SING N N 22 
NHB N15 C16  SING N N 23 
NHB N15 C17  SING N N 24 
NHB C16 H161 SING N N 25 
NHB C16 H162 SING N N 26 
NHB C16 H163 SING N N 27 
NHB C17 C18  DOUB Y N 28 
NHB C17 C22  SING Y N 29 
NHB C18 C19  SING Y N 30 
NHB C18 H18  SING N N 31 
NHB C19 C20  DOUB Y N 32 
NHB C19 H19  SING N N 33 
NHB C22 C21  DOUB Y N 34 
NHB C22 H22  SING N N 35 
NHB C21 C20  SING Y N 36 
NHB C21 H21  SING N N 37 
NHB C20 C23  SING N N 38 
NHB C23 O25  DOUB N N 39 
NHB C23 N24  SING N N 40 
NHB N24 O26  SING N N 41 
NHB N24 H24  SING N N 42 
NHB O26 H26  SING N N 43 
# 
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 
NHB SMILES           ACDLabs              10.04 O=S(=O)(c2sc(c1ncccc1)cc2)N(c3ccc(C(=O)NO)cc3)C                                                                                    
NHB InChI            InChI                1.02b InChI=1/C17H15N3O4S2/c1-20(13-7-5-12(6-8-13)17(21)19-22)26(23,24)16-10-9-15(25-16)14-4-2-3-11-18-14/h2-11,22H,1H3,(H,19,21)/f/h19H 
NHB InChIKey         InChI                1.02b LFGYSFPVLMPUPE-LILDFLRNCG                                                                                                          
NHB SMILES_CANONICAL CACTVS               3.341 CN(c1ccc(cc1)C(=O)NO)[S](=O)(=O)c2sc(cc2)c3ccccn3                                                                                  
NHB SMILES           CACTVS               3.341 CN(c1ccc(cc1)C(=O)NO)[S](=O)(=O)c2sc(cc2)c3ccccn3                                                                                  
NHB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(c1ccc(cc1)C(=O)NO)S(=O)(=O)c2ccc(s2)c3ccccn3                                                                                    
NHB SMILES           "OpenEye OEToolkits" 1.5.0 CN(c1ccc(cc1)C(=O)NO)S(=O)(=O)c2ccc(s2)c3ccccn3                                                                                    
# 
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 
NHB "SYSTEMATIC NAME" ACDLabs              10.04 N-hydroxy-4-{methyl[(5-pyridin-2-ylthiophen-2-yl)sulfonyl]amino}benzamide 
NHB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-hydroxy-4-[methyl-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-amino]benzamide 
# 
