data_A1BH9
# 
_chem_comp.id                                    A1BH9 
_chem_comp.name                                  "N-hydroxy-4-({[(pyridin-3-yl)methyl](thiophene-3-sulfonyl)amino}methyl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H17 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                     2024-11-22 
_chem_comp.pdbx_modified_date                    2024-11-29 
_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                        403.475 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BH9 
_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        9EGU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1BH9 C13 C1  C 0 1 Y N N N N N 35.184 51.307 33.760 0.304  -2.334 0.109  C13 A1BH9 1  
A1BH9 C17 C2  C 0 1 Y N N N N N 36.689 51.054 33.684 -0.881 -2.583 0.781  C17 A1BH9 2  
A1BH9 C20 C3  C 0 1 Y N N N N N 32.132 47.791 34.195 3.416  1.158  -0.702 C20 A1BH9 3  
A1BH9 C21 C4  C 0 1 Y N N N N N 31.268 47.265 33.250 3.557  2.486  -0.347 C21 A1BH9 4  
A1BH9 C24 C5  C 0 1 Y N N N N N 32.880 45.582 34.617 5.790  0.967  -0.673 C24 A1BH9 5  
A1BH9 C26 C6  C 0 1 Y N N N N N 30.915 49.545 30.933 -1.583 0.508  1.472  C26 A1BH9 6  
A1BH9 C02 C7  C 0 1 N N N N N N 27.760 48.516 29.085 -4.650 1.678  -0.353 C02 A1BH9 7  
A1BH9 C05 C8  C 0 1 Y N N N N N 28.695 49.235 30.069 -3.239 1.528  0.063  C05 A1BH9 8  
A1BH9 C06 C9  C 0 1 Y N N N N N 28.226 50.101 31.032 -2.240 2.272  -0.567 C06 A1BH9 9  
A1BH9 C07 C10 C 0 1 Y N N N N N 29.097 50.693 31.934 -0.926 2.132  -0.169 C07 A1BH9 10 
A1BH9 C08 C11 C 0 1 Y N N N N N 30.446 50.411 31.893 -0.597 1.248  0.843  C08 A1BH9 11 
A1BH9 C09 C12 C 0 1 N N N N N N 31.406 51.071 32.881 0.841  1.091  1.263  C09 A1BH9 12 
A1BH9 C14 C13 C 0 1 Y N N N N N 34.849 52.333 34.673 0.352  -2.803 -1.139 C14 A1BH9 13 
A1BH9 C16 C14 C 0 1 Y N N N N N 37.358 51.924 34.584 -1.795 -3.254 0.078  C16 A1BH9 14 
A1BH9 C19 C15 C 0 1 N N N N N N 32.196 49.292 34.500 2.046  0.564  -0.907 C19 A1BH9 15 
A1BH9 C23 C16 C 0 1 Y N N N N N 31.999 45.147 33.653 5.853  2.300  -0.314 C23 A1BH9 16 
A1BH9 C25 C17 C 0 1 Y N N N N N 32.947 46.927 34.900 4.550  0.379  -0.872 C25 A1BH9 17 
A1BH9 C27 C18 C 0 1 Y N N N N N 30.043 48.954 30.041 -2.901 0.643  1.088  C27 A1BH9 18 
A1BH9 N03 N1  N 0 1 N N N N N N 26.373 48.335 29.387 -5.613 0.959  0.257  N03 A1BH9 19 
A1BH9 N10 N2  N 0 1 N N N N N N 32.439 50.164 33.350 1.505  0.127  0.382  N10 A1BH9 20 
A1BH9 N22 N3  N 0 1 Y N N N N N 31.232 45.988 33.003 4.753  3.012  -0.166 N22 A1BH9 21 
A1BH9 O01 O1  O 0 1 N N N N N N 28.118 47.989 28.125 -4.942 2.451  -1.245 O01 A1BH9 22 
A1BH9 O04 O2  O 0 1 N N N N N N 25.460 47.646 28.582 -6.964 1.103  -0.141 O04 A1BH9 23 
A1BH9 O12 O3  O 0 1 N N N N N N 34.045 50.963 31.432 1.422  -1.488 2.247  O12 A1BH9 24 
A1BH9 O18 O4  O 0 1 N N N N N N 34.639 49.117 32.517 2.829  -1.951 0.233  O18 A1BH9 25 
A1BH9 S11 S1  S 0 1 N N N N N N 34.020 50.401 32.758 1.644  -1.458 0.844  S11 A1BH9 26 
A1BH9 S15 S2  S 0 1 Y N N N N N 36.238 52.824 35.301 -1.163 -3.610 -1.524 S15 A1BH9 27 
A1BH9 H1  H1  H 0 1 N N N N N N 37.169 50.327 33.045 -1.051 -2.259 1.796  H1  A1BH9 28 
A1BH9 H2  H2  H 0 1 N N N N N N 30.611 47.928 32.707 2.679  3.100  -0.217 H2  A1BH9 29 
A1BH9 H3  H3  H 0 1 N N N N N N 33.509 44.879 35.143 6.695  0.391  -0.797 H3  A1BH9 30 
A1BH9 H4  H4  H 0 1 N N N N N N 31.971 49.326 30.877 -1.320 -0.180 2.262  H4  A1BH9 31 
A1BH9 H5  H5  H 0 1 N N N N N N 27.170 50.321 31.085 -2.495 2.959  -1.360 H5  A1BH9 32 
A1BH9 H6  H6  H 0 1 N N N N N N 28.716 51.380 32.675 -0.152 2.706  -0.656 H6  A1BH9 33 
A1BH9 H7  H7  H 0 1 N N N N N N 31.888 51.927 32.385 1.347  2.054  1.195  H7  A1BH9 34 
A1BH9 H8  H8  H 0 1 N N N N N N 30.830 51.426 33.748 0.882  0.731  2.292  H8  A1BH9 35 
A1BH9 H9  H9  H 0 1 N N N N N N 33.862 52.708 34.900 1.192  -2.703 -1.810 H9  A1BH9 36 
A1BH9 H10 H10 H 0 1 N N N N N N 38.423 51.972 34.755 -2.773 -3.537 0.439  H10 A1BH9 37 
A1BH9 H11 H11 H 0 1 N N N N N N 33.007 49.455 35.225 1.386  1.315  -1.342 H11 A1BH9 38 
A1BH9 H12 H12 H 0 1 N N N N N N 31.237 49.586 34.951 2.117  -0.290 -1.580 H12 A1BH9 39 
A1BH9 H13 H13 H 0 1 N N N N N N 31.939 44.092 33.428 6.815  2.766  -0.157 H13 A1BH9 40 
A1BH9 H14 H14 H 0 1 N N N N N N 33.622 47.299 35.657 4.470  -0.660 -1.153 H14 A1BH9 41 
A1BH9 H15 H15 H 0 1 N N N N N N 30.425 48.259 29.308 -3.670 0.065  1.579  H15 A1BH9 42 
A1BH9 H16 H16 H 0 1 N N N N N N 26.030 48.731 30.239 -5.380 0.343  0.969  H16 A1BH9 43 
A1BH9 H17 H17 H 0 1 N N N N N N 25.909 47.298 27.821 -7.581 0.547  0.353  H17 A1BH9 44 
# 
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 
A1BH9 O01 C02 DOUB N N 1  
A1BH9 O04 N03 SING N N 2  
A1BH9 C02 N03 SING N N 3  
A1BH9 C02 C05 SING N N 4  
A1BH9 C27 C05 DOUB Y N 5  
A1BH9 C27 C26 SING Y N 6  
A1BH9 C05 C06 SING Y N 7  
A1BH9 C26 C08 DOUB Y N 8  
A1BH9 C06 C07 DOUB Y N 9  
A1BH9 O12 S11 DOUB N N 10 
A1BH9 C08 C07 SING Y N 11 
A1BH9 C08 C09 SING N N 12 
A1BH9 O18 S11 DOUB N N 13 
A1BH9 S11 N10 SING N N 14 
A1BH9 S11 C13 SING N N 15 
A1BH9 C09 N10 SING N N 16 
A1BH9 N22 C21 DOUB Y N 17 
A1BH9 N22 C23 SING Y N 18 
A1BH9 C21 C20 SING Y N 19 
A1BH9 N10 C19 SING N N 20 
A1BH9 C23 C24 DOUB Y N 21 
A1BH9 C17 C13 SING Y N 22 
A1BH9 C17 C16 DOUB Y N 23 
A1BH9 C13 C14 DOUB Y N 24 
A1BH9 C20 C19 SING N N 25 
A1BH9 C20 C25 DOUB Y N 26 
A1BH9 C16 S15 SING Y N 27 
A1BH9 C24 C25 SING Y N 28 
A1BH9 C14 S15 SING Y N 29 
A1BH9 C17 H1  SING N N 30 
A1BH9 C21 H2  SING N N 31 
A1BH9 C24 H3  SING N N 32 
A1BH9 C26 H4  SING N N 33 
A1BH9 C06 H5  SING N N 34 
A1BH9 C07 H6  SING N N 35 
A1BH9 C09 H7  SING N N 36 
A1BH9 C09 H8  SING N N 37 
A1BH9 C14 H9  SING N N 38 
A1BH9 C16 H10 SING N N 39 
A1BH9 C19 H11 SING N N 40 
A1BH9 C19 H12 SING N N 41 
A1BH9 C23 H13 SING N N 42 
A1BH9 C25 H14 SING N N 43 
A1BH9 C27 H15 SING N N 44 
A1BH9 N03 H16 SING N N 45 
A1BH9 O04 H17 SING N N 46 
# 
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 
A1BH9 SMILES           ACDLabs              14.52   "O=S(=O)(N(Cc1ccc(cc1)C(=O)NO)Cc1cccnc1)c1ccsc1"                                                                                         
A1BH9 InChI            InChI                1.06    "InChI=1S/C18H17N3O4S2/c22-18(20-23)16-5-3-14(4-6-16)11-21(12-15-2-1-8-19-10-15)27(24,25)17-7-9-26-13-17/h1-10,13,23H,11-12H2,(H,20,22)" 
A1BH9 InChIKey         InChI                1.06    PMNUORLLCSPXOC-UHFFFAOYSA-N                                                                                                              
A1BH9 SMILES_CANONICAL CACTVS               3.385   "ONC(=O)c1ccc(CN(Cc2cccnc2)[S](=O)(=O)c3cscc3)cc1"                                                                                       
A1BH9 SMILES           CACTVS               3.385   "ONC(=O)c1ccc(CN(Cc2cccnc2)[S](=O)(=O)c3cscc3)cc1"                                                                                       
A1BH9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(cnc1)CN(Cc2ccc(cc2)C(=O)NO)S(=O)(=O)c3ccsc3"                                                                                       
A1BH9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cnc1)CN(Cc2ccc(cc2)C(=O)NO)S(=O)(=O)c3ccsc3"                                                                                       
# 
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 
A1BH9 "SYSTEMATIC NAME" ACDLabs              14.52   "N-hydroxy-4-({[(pyridin-3-yl)methyl](thiophene-3-sulfonyl)amino}methyl)benzamide"  
A1BH9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-oxidanyl-4-[[pyridin-3-ylmethyl(thiophen-3-ylsulfonyl)amino]methyl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BH9 "Create component" 2024-11-22 RCSB 
A1BH9 "Initial release"  2024-12-04 RCSB 
# 
