data_A1BH8
# 
_chem_comp.id                                    A1BH8 
_chem_comp.name                                  "4-({(ethanesulfonyl)[(pyridin-3-yl)methyl]amino}methyl)-N-hydroxybenzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 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                     2024-11-22 
_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                        349.405 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BH8 
_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        9EGF 
_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 
A1BH8 C11 C1  C 0 1 N N N N N N 32.424 -3.452 -12.117 1.522  -0.777 0.950  C11 A1BH8 1  
A1BH8 C12 C2  C 0 1 Y N N N N N 32.469 -1.971 -11.727 2.759  -1.492 0.470  C12 A1BH8 2  
A1BH8 C13 C3  C 0 1 Y N N N N N 33.497 -1.160 -12.190 2.662  -2.518 -0.458 C13 A1BH8 3  
A1BH8 C14 C4  C 0 1 Y N N N N N 33.499 0.173  -11.800 3.826  -3.147 -0.870 C14 A1BH8 4  
A1BH8 C02 C5  C 0 1 N N N N N N 28.024 -2.841 -6.834  -5.207 -0.116 0.060  C02 A1BH8 5  
A1BH8 C05 C6  C 0 1 Y N N N N N 29.007 -3.528 -7.786  -3.765 -0.094 -0.264 C05 A1BH8 6  
A1BH8 C06 C7  C 0 1 Y N N N N N 30.349 -3.207 -7.724  -3.182 1.059  -0.790 C06 A1BH8 7  
A1BH8 C07 C8  C 0 1 Y N N N N N 31.253 -3.790 -8.588  -1.836 1.073  -1.091 C07 A1BH8 8  
A1BH8 C08 C9  C 0 1 Y N N N N N 30.814 -4.689 -9.546  -1.064 -0.054 -0.873 C08 A1BH8 9  
A1BH8 C09 C10 C 0 1 N N N N N N 31.824 -5.322 -10.501 0.406  -0.032 -1.204 C09 A1BH8 10 
A1BH8 C15 C11 C 0 1 Y N N N N N 32.493 0.648  -10.972 5.037  -2.733 -0.347 C15 A1BH8 11 
A1BH8 C17 C12 C 0 1 Y N N N N N 31.490 -1.433 -10.903 4.005  -1.130 0.946  C17 A1BH8 12 
A1BH8 C20 C13 C 0 1 N N N N N N 35.088 -5.813 -11.752 3.273  1.981  -0.499 C20 A1BH8 13 
A1BH8 C21 C14 C 0 1 N N N N N N 36.573 -5.990 -11.441 3.915  3.317  -0.122 C21 A1BH8 14 
A1BH8 C23 C15 C 0 1 Y N N N N N 29.468 -5.012 -9.631  -1.635 -1.201 -0.351 C23 A1BH8 15 
A1BH8 C24 C16 C 0 1 Y N N N N N 28.563 -4.430 -8.750  -2.979 -1.226 -0.040 C24 A1BH8 16 
A1BH8 N03 N1  N 0 1 N N N N N N 26.622 -2.739 -7.189  -5.767 -1.232 0.569  N03 A1BH8 17 
A1BH8 N10 N2  N 0 1 N N N N N N 32.767 -4.314 -10.988 1.174  0.285  0.003  N10 A1BH8 18 
A1BH8 N16 N3  N 0 1 Y N N N N N 31.543 -0.161 -10.557 5.092  -1.754 0.535  N16 A1BH8 19 
A1BH8 O01 O1  O 0 1 N N N N N N 28.375 -2.302 -5.858  -5.888 0.872  -0.131 O01 A1BH8 20 
A1BH8 O04 O2  O 0 1 N N N N N N 25.659 -2.095 -6.383  -7.148 -1.253 0.879  O04 A1BH8 21 
A1BH8 O19 O3  O 0 1 N N N N N N 35.144 -3.318 -10.723 1.778  1.911  1.709  O19 A1BH8 22 
A1BH8 O22 O4  O 0 1 N N N N N N 34.579 -4.982 -9.244  0.689  2.637  -0.390 O22 A1BH8 23 
A1BH8 S18 S1  S 0 1 N N N N N N 34.397 -4.570 -10.632 1.648  1.844  0.296  S18 A1BH8 24 
A1BH8 H1  H1  H 0 1 N N N N N N 31.409 -3.700 -12.461 0.697  -1.486 1.020  H1  A1BH8 25 
A1BH8 H2  H2  H 0 1 N N N N N N 33.141 -3.629 -12.932 1.712  -0.341 1.931  H2  A1BH8 26 
A1BH8 H3  H3  H 0 1 N N N N N N 34.270 -1.553 -12.833 1.702  -2.820 -0.849 H3  A1BH8 27 
A1BH8 H4  H4  H 0 1 N N N N N N 34.280 0.837  -12.140 3.788  -3.950 -1.591 H4  A1BH8 28 
A1BH8 H5  H5  H 0 1 N N N N N N 30.694 -2.492 -6.992  -3.784 1.940  -0.962 H5  A1BH8 29 
A1BH8 H6  H6  H 0 1 N N N N N N 32.303 -3.545 -8.517  -1.384 1.965  -1.499 H6  A1BH8 30 
A1BH8 H7  H7  H 0 1 N N N N N N 31.289 -5.761 -11.356 0.709  -1.010 -1.580 H7  A1BH8 31 
A1BH8 H8  H8  H 0 1 N N N N N N 32.378 -6.111 -9.972  0.596  0.725  -1.965 H8  A1BH8 32 
A1BH8 H9  H9  H 0 1 N N N N N N 32.490 1.684  -10.667 5.949  -3.218 -0.663 H9  A1BH8 33 
A1BH8 H10 H10 H 0 1 N N N N N N 30.684 -2.056 -10.545 4.090  -0.329 1.665  H10 A1BH8 34 
A1BH8 H11 H11 H 0 1 N N N N N N 34.966 -5.480 -12.793 3.154  1.927  -1.581 H11 A1BH8 35 
A1BH8 H12 H12 H 0 1 N N N N N N 34.565 -6.770 -11.609 3.911  1.163  -0.163 H12 A1BH8 36 
A1BH8 H13 H13 H 0 1 N N N N N N 37.002 -6.744 -12.117 4.034  3.371  0.960  H13 A1BH8 37 
A1BH8 H14 H14 H 0 1 N N N N N N 37.094 -5.032 -11.583 4.891  3.399  -0.600 H14 A1BH8 38 
A1BH8 H15 H15 H 0 1 N N N N N N 36.692 -6.322 -10.399 3.277  4.134  -0.458 H15 A1BH8 39 
A1BH8 H16 H16 H 0 1 N N N N N N 29.124 -5.712 -10.378 -1.027 -2.078 -0.183 H16 A1BH8 40 
A1BH8 H17 H17 H 0 1 N N N N N N 27.514 -4.678 -8.813  -3.424 -2.122 0.367  H17 A1BH8 41 
A1BH8 H18 H18 H 0 1 N N N N N N 26.321 -3.147 -8.051  -5.223 -2.021 0.721  H18 A1BH8 42 
A1BH8 H19 H19 H 0 1 N N N N N N 26.081 -1.732 -5.614  -7.458 -2.095 1.238  H19 A1BH8 43 
# 
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 
A1BH8 C13 C14 DOUB Y N 1  
A1BH8 C13 C12 SING Y N 2  
A1BH8 C11 C12 SING N N 3  
A1BH8 C11 N10 SING N N 4  
A1BH8 C14 C15 SING Y N 5  
A1BH8 C20 C21 SING N N 6  
A1BH8 C20 S18 SING N N 7  
A1BH8 C12 C17 DOUB Y N 8  
A1BH8 N10 S18 SING N N 9  
A1BH8 N10 C09 SING N N 10 
A1BH8 C15 N16 DOUB Y N 11 
A1BH8 C17 N16 SING Y N 12 
A1BH8 O19 S18 DOUB N N 13 
A1BH8 S18 O22 DOUB N N 14 
A1BH8 C09 C08 SING N N 15 
A1BH8 C23 C08 DOUB Y N 16 
A1BH8 C23 C24 SING Y N 17 
A1BH8 C08 C07 SING Y N 18 
A1BH8 C24 C05 DOUB Y N 19 
A1BH8 C07 C06 DOUB Y N 20 
A1BH8 C05 C06 SING Y N 21 
A1BH8 C05 C02 SING N N 22 
A1BH8 N03 C02 SING N N 23 
A1BH8 N03 O04 SING N N 24 
A1BH8 C02 O01 DOUB N N 25 
A1BH8 C11 H1  SING N N 26 
A1BH8 C11 H2  SING N N 27 
A1BH8 C13 H3  SING N N 28 
A1BH8 C14 H4  SING N N 29 
A1BH8 C06 H5  SING N N 30 
A1BH8 C07 H6  SING N N 31 
A1BH8 C09 H7  SING N N 32 
A1BH8 C09 H8  SING N N 33 
A1BH8 C15 H9  SING N N 34 
A1BH8 C17 H10 SING N N 35 
A1BH8 C20 H11 SING N N 36 
A1BH8 C20 H12 SING N N 37 
A1BH8 C21 H13 SING N N 38 
A1BH8 C21 H14 SING N N 39 
A1BH8 C21 H15 SING N N 40 
A1BH8 C23 H16 SING N N 41 
A1BH8 C24 H17 SING N N 42 
A1BH8 N03 H18 SING N N 43 
A1BH8 O04 H19 SING N N 44 
# 
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 
A1BH8 SMILES           ACDLabs              14.52   "ONC(=O)c1ccc(cc1)CN(Cc1cccnc1)S(=O)(=O)CC"                                                                                    
A1BH8 InChI            InChI                1.06    "InChI=1S/C16H19N3O4S/c1-2-24(22,23)19(12-14-4-3-9-17-10-14)11-13-5-7-15(8-6-13)16(20)18-21/h3-10,21H,2,11-12H2,1H3,(H,18,20)" 
A1BH8 InChIKey         InChI                1.06    GABRQLARJXNUJD-UHFFFAOYSA-N                                                                                                    
A1BH8 SMILES_CANONICAL CACTVS               3.385   "CC[S](=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2cccnc2"                                                                                  
A1BH8 SMILES           CACTVS               3.385   "CC[S](=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2cccnc2"                                                                                  
A1BH8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCS(=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2cccnc2"                                                                                    
A1BH8 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCS(=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 
A1BH8 "SYSTEMATIC NAME" ACDLabs              14.52   "4-({(ethanesulfonyl)[(pyridin-3-yl)methyl]amino}methyl)-N-hydroxybenzamide" 
A1BH8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[[ethylsulfonyl(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 
A1BH8 "Create component" 2024-11-22 RCSB 
A1BH8 "Initial release"  2024-12-04 RCSB 
# 
