data_A1BHY
# 
_chem_comp.id                                    A1BHY 
_chem_comp.name                                  "N-hydroxy-4-({(methanesulfonyl)[(pyridin-3-yl)methyl]amino}methyl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 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                        335.378 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BHY 
_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        9EFC 
_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 
A1BHY C13 C1  C 0 1 Y N N N N N 4.092  -1.349 60.473 3.290  -2.148 -0.209 C13 A1BHY 1  
A1BHY C15 C2  C 0 1 Y N N N N N 5.026  0.474  59.250 5.660  -1.862 -0.218 C15 A1BHY 2  
A1BHY C17 C3  C 0 1 Y N N N N N 6.034  -1.570 59.131 4.355  -0.292 0.850  C17 A1BHY 3  
A1BHY C20 C4  C 0 1 N N N N N N 3.186  -5.409 57.153 0.124  2.678  0.974  C20 A1BHY 4  
A1BHY C22 C5  C 0 1 Y N N N N N 6.489  -3.925 56.873 -1.764 0.739  -1.044 C22 A1BHY 5  
A1BHY C02 C6  C 0 1 N N N N N N 9.629  -2.943 55.012 -4.936 -0.795 0.256  C02 A1BHY 6  
A1BHY C05 C7  C 0 1 Y N N N N N 8.696  -3.672 55.991 -3.518 -0.619 -0.123 C05 A1BHY 7  
A1BHY C06 C8  C 0 1 Y N N N N N 9.152  -4.549 56.964 -2.603 -1.652 0.085  C06 A1BHY 8  
A1BHY C07 C9  C 0 1 Y N N N N N 8.273  -5.128 57.871 -1.283 -1.484 -0.277 C07 A1BHY 9  
A1BHY C08 C10 C 0 1 Y N N N N N 6.932  -4.810 57.832 -0.862 -0.289 -0.834 C08 A1BHY 10 
A1BHY C09 C11 C 0 1 N N N N N N 5.930  -5.435 58.806 0.584  -0.108 -1.216 C09 A1BHY 11 
A1BHY C11 C12 C 0 1 N N N N N N 5.165  -3.613 60.358 1.854  -0.448 0.955  C11 A1BHY 12 
A1BHY C12 C13 C 0 1 Y N N N N N 5.103  -2.138 59.971 3.198  -0.975 0.522  C12 A1BHY 13 
A1BHY C14 C14 C 0 1 Y N N N N N 4.059  -0.025 60.101 4.548  -2.597 -0.581 C14 A1BHY 14 
A1BHY C23 C15 C 0 1 Y N N N N N 7.364  -3.355 55.977 -3.089 0.581  -0.692 C23 A1BHY 15 
A1BHY N03 N1  N 0 1 N N N N N N 10.985 -2.708 55.421 -5.817 0.205  0.054  N03 A1BHY 16 
A1BHY N10 N2  N 0 1 N N N N N N 4.911  -4.480 59.222 1.324  0.445  -0.078 N10 A1BHY 17 
A1BHY N16 N3  N 0 1 Y N N N N N 5.964  -0.308 58.805 5.535  -0.746 0.474  N16 A1BHY 18 
A1BHY O01 O1  O 0 1 N N N N N N 9.319  -2.413 54.026 -5.308 -1.841 0.751  O01 A1BHY 19 
A1BHY O04 O2  O 0 1 N N N N N N 11.986 -2.014 54.719 -7.175 0.036  0.417  O04 A1BHY 20 
A1BHY O19 O3  O 0 1 N N N N N N 2.421  -3.790 59.165 1.508  2.539  -1.303 O19 A1BHY 21 
A1BHY O21 O4  O 0 1 N N N N N N 2.839  -5.929 59.765 2.746  2.207  0.813  O21 A1BHY 22 
A1BHY S18 S1  S 0 1 N N N N N N 3.311  -4.886 58.867 1.560  2.080  0.040  S18 A1BHY 23 
A1BHY H1  H1  H 0 1 N N N N N N 3.347  -1.758 61.139 2.403  -2.703 -0.479 H1  A1BHY 24 
A1BHY H2  H2  H 0 1 N N N N N N 5.003  1.513  58.955 6.644  -2.205 -0.503 H2  A1BHY 25 
A1BHY H3  H3  H 0 1 N N N N N N 6.834  -2.178 58.736 4.292  0.623  1.419  H3  A1BHY 26 
A1BHY H4  H4  H 0 1 N N N N N N 3.880  -6.243 56.972 -0.790 2.310  0.509  H4  A1BHY 27 
A1BHY H5  H5  H 0 1 N N N N N N 2.157  -5.736 56.944 0.182  2.316  2.000  H5  A1BHY 28 
A1BHY H6  H6  H 0 1 N N N N N N 3.445  -4.568 56.493 0.119  3.768  0.973  H6  A1BHY 29 
A1BHY H7  H7  H 0 1 N N N N N N 5.439  -3.675 56.824 -1.429 1.669  -1.480 H7  A1BHY 30 
A1BHY H8  H8  H 0 1 N N N N N N 10.205 -4.785 57.017 -2.930 -2.583 0.524  H8  A1BHY 31 
A1BHY H9  H9  H 0 1 N N N N N N 8.640  -5.828 58.607 -0.574 -2.283 -0.116 H9  A1BHY 32 
A1BHY H10 H10 H 0 1 N N N N N N 5.439  -6.287 58.313 1.011  -1.072 -1.492 H10 A1BHY 33 
A1BHY H11 H11 H 0 1 N N N N N N 6.472  -5.788 59.696 0.654  0.576  -2.061 H11 A1BHY 34 
A1BHY H12 H12 H 0 1 N N N N N N 4.409  -3.810 61.132 1.167  -1.282 1.102  H12 A1BHY 35 
A1BHY H13 H13 H 0 1 N N N N N N 6.166  -3.834 60.758 1.962  0.101  1.890  H13 A1BHY 36 
A1BHY H14 H14 H 0 1 N N N N N N 3.279  0.623  60.473 4.658  -3.510 -1.147 H14 A1BHY 37 
A1BHY H15 H15 H 0 1 N N N N N N 6.994  -2.646 55.251 -3.791 1.385  -0.855 H15 A1BHY 38 
A1BHY H16 H16 H 0 1 N N N N N N 11.249 -3.082 56.310 -5.521 1.040  -0.341 H16 A1BHY 39 
A1BHY H17 H17 H 0 1 N N N N N N 11.624 -1.665 53.913 -7.730 0.807  0.234  H17 A1BHY 40 
# 
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 
A1BHY O01 C02 DOUB N N 1  
A1BHY O04 N03 SING N N 2  
A1BHY C02 N03 SING N N 3  
A1BHY C02 C05 SING N N 4  
A1BHY C23 C05 DOUB Y N 5  
A1BHY C23 C22 SING Y N 6  
A1BHY C05 C06 SING Y N 7  
A1BHY C22 C08 DOUB Y N 8  
A1BHY C06 C07 DOUB Y N 9  
A1BHY C20 S18 SING N N 10 
A1BHY C08 C07 SING Y N 11 
A1BHY C08 C09 SING N N 12 
A1BHY N16 C17 DOUB Y N 13 
A1BHY N16 C15 SING Y N 14 
A1BHY C09 N10 SING N N 15 
A1BHY S18 O19 DOUB N N 16 
A1BHY S18 N10 SING N N 17 
A1BHY S18 O21 DOUB N N 18 
A1BHY C17 C12 SING Y N 19 
A1BHY N10 C11 SING N N 20 
A1BHY C15 C14 DOUB Y N 21 
A1BHY C12 C11 SING N N 22 
A1BHY C12 C13 DOUB Y N 23 
A1BHY C14 C13 SING Y N 24 
A1BHY C13 H1  SING N N 25 
A1BHY C15 H2  SING N N 26 
A1BHY C17 H3  SING N N 27 
A1BHY C20 H4  SING N N 28 
A1BHY C20 H5  SING N N 29 
A1BHY C20 H6  SING N N 30 
A1BHY C22 H7  SING N N 31 
A1BHY C06 H8  SING N N 32 
A1BHY C07 H9  SING N N 33 
A1BHY C09 H10 SING N N 34 
A1BHY C09 H11 SING N N 35 
A1BHY C11 H12 SING N N 36 
A1BHY C11 H13 SING N N 37 
A1BHY C14 H14 SING N N 38 
A1BHY C23 H15 SING N N 39 
A1BHY N03 H16 SING N N 40 
A1BHY O04 H17 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 
A1BHY SMILES           ACDLabs              14.52   "ONC(=O)c1ccc(cc1)CN(Cc1cccnc1)S(C)(=O)=O"                                                                               
A1BHY InChI            InChI                1.06    "InChI=1S/C15H17N3O4S/c1-23(21,22)18(11-13-3-2-8-16-9-13)10-12-4-6-14(7-5-12)15(19)17-20/h2-9,20H,10-11H2,1H3,(H,17,19)" 
A1BHY InChIKey         InChI                1.06    BDVZKWUCVMLCDN-UHFFFAOYSA-N                                                                                              
A1BHY SMILES_CANONICAL CACTVS               3.385   "C[S](=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2cccnc2"                                                                             
A1BHY SMILES           CACTVS               3.385   "C[S](=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2cccnc2"                                                                             
A1BHY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CS(=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2cccnc2"                                                                               
A1BHY SMILES           "OpenEye OEToolkits" 3.1.0.0 "CS(=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 
A1BHY "SYSTEMATIC NAME" ACDLabs              14.52   "N-hydroxy-4-({(methanesulfonyl)[(pyridin-3-yl)methyl]amino}methyl)benzamide" 
A1BHY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[[methylsulfonyl(pyridin-3-ylmethyl)amino]methyl]-~{N}-oxidanyl-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 
A1BHY "Create component" 2024-11-21 RCSB 
A1BHY "Initial release"  2024-12-04 RCSB 
# 
