data_A1BHX
# 
_chem_comp.id                                    A1BHX 
_chem_comp.name                                  "N-hydroxy-4-({(propane-2-sulfonyl)[(pyridin-3-yl)methyl]amino}methyl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-21 
_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                        363.431 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BHX 
_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        9EFR 
_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 
A1BHX C13 C1  C 0 1 Y N N N N N 4.101  -1.411 -14.042 -2.302 -2.441 0.350  C13 A1BHX 1  
A1BHX C15 C2  C 0 1 Y N N N N N 4.999  0.381  -15.363 -4.640 -2.922 0.334  C15 A1BHX 2  
A1BHX C17 C3  C 0 1 Y N N N N N 6.236  -1.577 -15.124 -3.839 -1.251 -1.036 C17 A1BHX 3  
A1BHX C20 C4  C 0 1 N N N N N N 3.215  -6.504 -14.090 -3.020 2.295  0.503  C20 A1BHX 4  
A1BHX C21 C5  C 0 1 N N N N N N 3.701  -6.333 -12.650 -3.962 1.092  0.411  C21 A1BHX 5  
A1BHX C22 C6  C 0 1 N N N N N N 1.729  -6.822 -14.216 -2.570 2.480  1.953  C22 A1BHX 6  
A1BHX C24 C7  C 0 1 Y N N N N N 6.616  -4.025 -17.285 1.948  1.000  0.756  C24 A1BHX 7  
A1BHX C02 C8  C 0 1 N N N N N N 9.735  -3.048 -19.234 5.174  -0.714 -0.119 C02 A1BHX 8  
A1BHX C05 C9  C 0 1 Y N N N N N 8.809  -3.735 -18.229 3.744  -0.488 0.181  C05 A1BHX 9  
A1BHX C06 C10 C 0 1 Y N N N N N 9.340  -4.555 -17.242 2.848  -1.559 0.171  C06 A1BHX 10 
A1BHX C07 C11 C 0 1 Y N N N N N 8.508  -5.119 -16.282 1.516  -1.342 0.458  C07 A1BHX 11 
A1BHX C08 C12 C 0 1 Y N N N N N 7.154  -4.856 -16.316 1.065  -0.065 0.743  C08 A1BHX 12 
A1BHX C09 C13 C 0 1 N N N N N N 6.277  -5.495 -15.245 -0.393 0.166  1.043  C09 A1BHX 13 
A1BHX C11 C14 C 0 1 N N N N N N 5.427  -3.573 -13.775 -1.413 -0.625 -1.141 C11 A1BHX 14 
A1BHX C12 C15 C 0 1 Y N N N N N 5.249  -2.147 -14.325 -2.546 -1.458 -0.597 C12 A1BHX 15 
A1BHX C14 C16 C 0 1 Y N N N N N 3.982  -0.129 -14.568 -3.373 -3.185 0.819  C14 A1BHX 16 
A1BHX C25 C17 C 0 1 Y N N N N N 7.448  -3.454 -18.244 3.284  0.796  0.477  C25 A1BHX 17 
A1BHX N03 N1  N 0 1 N N N N N N 11.128 -2.829 -18.897 6.036  0.321  -0.108 N03 A1BHX 18 
A1BHX N10 N2  N 0 1 N N N N N N 5.209  -4.584 -14.825 -1.108 0.457  -0.202 N10 A1BHX 19 
A1BHX N16 N3  N 0 1 Y N N N N N 6.078  -0.355 -15.608 -4.835 -1.975 -0.564 N16 A1BHX 20 
A1BHX O01 O1  O 0 1 N N N N N N 9.349  -2.571 -20.224 5.571  -1.834 -0.375 O01 A1BHX 21 
A1BHX O04 O2  O 0 1 N N N N N N 12.073 -2.156 -19.713 7.406  0.105  -0.395 O04 A1BHX 22 
A1BHX O19 O3  O 0 1 N N N N N N 3.485  -5.593 -16.521 -1.948 1.965  -1.918 O19 A1BHX 23 
A1BHX O23 O4  O 0 1 N N N N N N 2.709  -3.960 -15.153 -0.476 2.805  -0.116 O23 A1BHX 24 
A1BHX S18 S1  S 0 1 N N N N N N 3.625  -5.094 -15.160 -1.570 2.009  -0.549 S18 A1BHX 25 
A1BHX H1  H1  H 0 1 N N N N N N 3.318  -1.828 -13.426 -1.301 -2.625 0.711  H1  A1BHX 26 
A1BHX H2  H2  H 0 1 N N N N N N 4.914  1.373  -15.781 -5.480 -3.498 0.693  H2  A1BHX 27 
A1BHX H3  H3  H 0 1 N N N N N N 7.134  -2.133 -15.350 -4.038 -0.487 -1.773 H3  A1BHX 28 
A1BHX H4  H4  H 0 1 N N N N N N 3.769  -7.349 -14.524 -3.542 3.191  0.167  H4  A1BHX 29 
A1BHX H5  H5  H 0 1 N N N N N N 3.421  -7.218 -12.060 -4.860 1.289  0.996  H5  A1BHX 30 
A1BHX H6  H6  H 0 1 N N N N N N 4.795  -6.220 -12.643 -4.235 0.923  -0.630 H6  A1BHX 31 
A1BHX H7  H7  H 0 1 N N N N N N 3.237  -5.438 -12.210 -3.460 0.207  0.803  H7  A1BHX 32 
A1BHX H8  H8  H 0 1 N N N N N N 1.480  -7.676 -13.568 -2.233 1.525  2.354  H8  A1BHX 33 
A1BHX H9  H9  H 0 1 N N N N N N 1.139  -5.945 -13.910 -1.751 3.199  1.990  H9  A1BHX 34 
A1BHX H10 H10 H 0 1 N N N N N N 1.495  -7.074 -15.261 -3.405 2.850  2.549  H10 A1BHX 35 
A1BHX H11 H11 H 0 1 N N N N N N 5.556  -3.821 -17.296 1.590  1.994  0.980  H11 A1BHX 36 
A1BHX H12 H12 H 0 1 N N N N N N 10.401 -4.755 -17.220 3.197  -2.555 -0.056 H12 A1BHX 37 
A1BHX H13 H13 H 0 1 N N N N N N 8.919  -5.759 -15.515 0.821  -2.169 0.450  H13 A1BHX 38 
A1BHX H14 H14 H 0 1 N N N N N N 5.827  -6.413 -15.650 -0.816 -0.727 1.504  H14 A1BHX 39 
A1BHX H15 H15 H 0 1 N N N N N N 6.899  -5.745 -14.373 -0.495 1.010  1.726  H15 A1BHX 40 
A1BHX H16 H16 H 0 1 N N N N N N 4.702  -3.737 -12.964 -0.531 -1.253 -1.272 H16 A1BHX 41 
A1BHX H17 H17 H 0 1 N N N N N N 6.449  -3.680 -13.381 -1.704 -0.201 -2.102 H17 A1BHX 42 
A1BHX H18 H18 H 0 1 N N N N N N 3.105  0.465  -14.359 -3.220 -3.962 1.554  H18 A1BHX 43 
A1BHX H19 H19 H 0 1 N N N N N N 7.038  -2.796 -18.996 3.972  1.628  0.486  H19 A1BHX 44 
A1BHX H20 H20 H 0 1 N N N N N N 11.449 -3.181 -18.018 5.719  1.215  0.097  H20 A1BHX 45 
A1BHX H21 H21 H 0 1 N N N N N N 11.645 -1.844 -20.502 7.946  0.906  -0.363 H21 A1BHX 46 
# 
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 
A1BHX O01 C02 DOUB N N 1  
A1BHX O04 N03 SING N N 2  
A1BHX C02 N03 SING N N 3  
A1BHX C02 C05 SING N N 4  
A1BHX C25 C05 DOUB Y N 5  
A1BHX C25 C24 SING Y N 6  
A1BHX C05 C06 SING Y N 7  
A1BHX C24 C08 DOUB Y N 8  
A1BHX C06 C07 DOUB Y N 9  
A1BHX O19 S18 DOUB N N 10 
A1BHX C08 C07 SING Y N 11 
A1BHX C08 C09 SING N N 12 
A1BHX N16 C15 DOUB Y N 13 
A1BHX N16 C17 SING Y N 14 
A1BHX C15 C14 SING Y N 15 
A1BHX C09 N10 SING N N 16 
A1BHX S18 O23 DOUB N N 17 
A1BHX S18 N10 SING N N 18 
A1BHX S18 C20 SING N N 19 
A1BHX C17 C12 DOUB Y N 20 
A1BHX N10 C11 SING N N 21 
A1BHX C14 C13 DOUB Y N 22 
A1BHX C12 C13 SING Y N 23 
A1BHX C12 C11 SING N N 24 
A1BHX C22 C20 SING N N 25 
A1BHX C20 C21 SING N N 26 
A1BHX C13 H1  SING N N 27 
A1BHX C15 H2  SING N N 28 
A1BHX C17 H3  SING N N 29 
A1BHX C20 H4  SING N N 30 
A1BHX C21 H5  SING N N 31 
A1BHX C21 H6  SING N N 32 
A1BHX C21 H7  SING N N 33 
A1BHX C22 H8  SING N N 34 
A1BHX C22 H9  SING N N 35 
A1BHX C22 H10 SING N N 36 
A1BHX C24 H11 SING N N 37 
A1BHX C06 H12 SING N N 38 
A1BHX C07 H13 SING N N 39 
A1BHX C09 H14 SING N N 40 
A1BHX C09 H15 SING N N 41 
A1BHX C11 H16 SING N N 42 
A1BHX C11 H17 SING N N 43 
A1BHX C14 H18 SING N N 44 
A1BHX C25 H19 SING N N 45 
A1BHX N03 H20 SING N N 46 
A1BHX O04 H21 SING N N 47 
# 
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 
A1BHX SMILES           ACDLabs              14.52   "ONC(=O)c1ccc(cc1)CN(Cc1cccnc1)S(=O)(=O)C(C)C"                                                                                       
A1BHX InChI            InChI                1.06    "InChI=1S/C17H21N3O4S/c1-13(2)25(23,24)20(12-15-4-3-9-18-10-15)11-14-5-7-16(8-6-14)17(21)19-22/h3-10,13,22H,11-12H2,1-2H3,(H,19,21)" 
A1BHX InChIKey         InChI                1.06    OZRDXVNIVDGPHS-UHFFFAOYSA-N                                                                                                          
A1BHX SMILES_CANONICAL CACTVS               3.385   "CC(C)[S](=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2cccnc2"                                                                                     
A1BHX SMILES           CACTVS               3.385   "CC(C)[S](=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2cccnc2"                                                                                     
A1BHX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)S(=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2cccnc2"                                                                                       
A1BHX SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)S(=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2cccnc2"                                                                                       
# 
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 
A1BHX "SYSTEMATIC NAME" ACDLabs              14.52   "N-hydroxy-4-({(propane-2-sulfonyl)[(pyridin-3-yl)methyl]amino}methyl)benzamide"  
A1BHX "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-oxidanyl-4-[[propan-2-ylsulfonyl(pyridin-3-ylmethyl)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 
A1BHX "Create component" 2024-11-21 RCSB 
A1BHX "Initial release"  2024-12-04 RCSB 
# 
