data_A1JEW
# 
_chem_comp.id                                    A1JEW 
_chem_comp.name                                  "~{N}-[(3~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-4-methyl-benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H17 N O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-03 
_chem_comp.pdbx_modified_date                    2025-12-26 
_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                        287.332 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JEW 
_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        9REE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JEW C01 C1  C 0 1 N N N N N N -18.616 -2.944 6.370  4.740  2.815  -0.375 C01 A1JEW 1  
A1JEW C02 C2  C 0 1 Y N N N N N -18.719 -2.464 4.950  3.788  1.659  -0.200 C02 A1JEW 2  
A1JEW C03 C3  C 0 1 Y N N N N N -17.616 -2.350 4.166  3.537  1.155  1.062  C03 A1JEW 3  
A1JEW C04 C4  C 0 1 Y N N N N N -17.721 -1.907 2.887  2.665  0.095  1.222  C04 A1JEW 4  
A1JEW C05 C5  C 0 1 Y N N N N N -18.927 -1.562 2.383  2.042  -0.461 0.120  C05 A1JEW 5  
A1JEW C06 C6  C 0 1 Y N N N N N -20.021 -1.647 3.176  2.292  0.044  -1.142 C06 A1JEW 6  
A1JEW C07 C7  C 0 1 Y N N N N N -19.923 -2.113 4.438  3.162  1.107  -1.302 C07 A1JEW 7  
A1JEW C08 C8  C 0 1 N N R N N N -20.658 -2.902 0.401  -1.226 -0.421 -0.530 C08 A1JEW 8  
A1JEW C09 C9  C 0 1 N N N N N N -20.469 -4.318 0.904  -1.008 1.095  -0.337 C09 A1JEW 9  
A1JEW C10 C10 C 0 1 N N R N N N -21.545 -4.449 -1.130 -3.288 0.843  -0.242 C10 A1JEW 10 
A1JEW C11 C11 C 0 1 N N N N N N -21.054 -4.427 -2.570 -4.493 0.827  0.701  C11 A1JEW 11 
A1JEW C12 C12 C 0 1 N N S N N N -21.798 -3.030 -0.612 -2.761 -0.591 -0.466 C12 A1JEW 12 
A1JEW N01 N1  N 0 1 N N N N N N -19.410 -2.346 -0.182 -0.581 -1.174 0.549  N01 A1JEW 13 
A1JEW O01 O1  O 0 1 N N N N N N -17.831 -0.384 0.274  0.896  -2.495 -0.922 O01 A1JEW 14 
A1JEW O02 O2  O 0 1 N N N N N N -20.304 -0.287 0.551  1.286  -2.443 1.547  O02 A1JEW 15 
A1JEW O03 O3  O 0 1 N N N N N N -20.601 -5.156 -0.252 -2.185 1.551  0.365  O03 A1JEW 16 
A1JEW O04 O4  O 0 1 N N N N N N -19.876 -3.651 -2.702 -5.036 2.144  0.803  O04 A1JEW 17 
A1JEW O05 O5  O 0 1 N N N N N N -23.098 -2.819 -0.024 -3.258 -1.121 -1.697 O05 A1JEW 18 
A1JEW S01 S1  S 0 1 N N N N N N -19.058 -0.989 0.729  0.930  -1.812 0.324  S01 A1JEW 19 
A1JEW H01 H1  H 0 1 N N N N N N -18.453 -2.085 7.037  5.750  2.434  -0.525 H01 A1JEW 20 
A1JEW H03 H2  H 0 1 N N N N N N -19.548 -3.455 6.653  4.441  3.404  -1.242 H03 A1JEW 21 
A1JEW H02 H3  H 0 1 N N N N N N -17.772 -3.644 6.460  4.717  3.442  0.516  H02 A1JEW 22 
A1JEW H04 H4  H 0 1 N N N N N N -16.647 -2.614 4.563  4.024  1.589  1.923  H04 A1JEW 23 
A1JEW H05 H5  H 0 1 N N N N N N -16.838 -1.830 2.270  2.469  -0.300 2.208  H05 A1JEW 24 
A1JEW H06 H6  H 0 1 N N N N N N -20.983 -1.338 2.794  1.806  -0.390 -2.004 H06 A1JEW 25 
A1JEW H07 H7  H 0 1 N N N N N N -20.811 -2.207 5.045  3.354  1.504  -2.288 H07 A1JEW 26 
A1JEW H09 H8  H 0 1 N N N N N N -20.990 -2.265 1.234  -0.847 -0.742 -1.500 H09 A1JEW 27 
A1JEW H11 H9  H 0 1 N N N N N N -19.472 -4.437 1.353  -0.115 1.277  0.262  H11 A1JEW 28 
A1JEW H10 H10 H 0 1 N N N N N N -21.239 -4.567 1.649  -0.926 1.593  -1.303 H10 A1JEW 29 
A1JEW H12 H11 H 0 1 N N N N N N -22.505 -4.986 -1.111 -3.557 1.302  -1.193 H12 A1JEW 30 
A1JEW H14 H12 H 0 1 N N N N N N -20.842 -5.457 -2.892 -5.252 0.150  0.308  H14 A1JEW 31 
A1JEW H13 H13 H 0 1 N N N N N N -21.839 -3.997 -3.209 -4.178 0.486  1.687  H13 A1JEW 32 
A1JEW H16 H14 H 0 1 N N N N N N -21.631 -2.315 -1.431 -3.039 -1.235 0.368  H16 A1JEW 33 
A1JEW H08 H15 H 0 1 N N N N N N -19.552 -2.097 -1.140 -1.039 -1.299 1.395  H08 A1JEW 34 
A1JEW H15 H16 H 0 1 N N N N N N -19.593 -3.655 -3.609 -5.805 2.209  1.386  H15 A1JEW 35 
A1JEW H17 H17 H 0 1 N N N N N N -23.767 -2.909 -0.693 -4.216 -1.248 -1.712 H17 A1JEW 36 
# 
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 
A1JEW C01 C02 SING N N 1  
A1JEW C02 C03 DOUB Y N 2  
A1JEW C02 C07 SING Y N 3  
A1JEW C03 C04 SING Y N 4  
A1JEW C04 C05 DOUB Y N 5  
A1JEW C05 C06 SING Y N 6  
A1JEW C05 S01 SING N N 7  
A1JEW C06 C07 DOUB Y N 8  
A1JEW S01 O01 DOUB N N 9  
A1JEW S01 O02 DOUB N N 10 
A1JEW S01 N01 SING N N 11 
A1JEW N01 C08 SING N N 12 
A1JEW C08 C09 SING N N 13 
A1JEW C08 C12 SING N N 14 
A1JEW C09 O03 SING N N 15 
A1JEW O03 C10 SING N N 16 
A1JEW C10 C11 SING N N 17 
A1JEW C10 C12 SING N N 18 
A1JEW C11 O04 SING N N 19 
A1JEW C12 O05 SING N N 20 
A1JEW C01 H01 SING N N 21 
A1JEW C01 H03 SING N N 22 
A1JEW C01 H02 SING N N 23 
A1JEW C03 H04 SING N N 24 
A1JEW C04 H05 SING N N 25 
A1JEW C06 H06 SING N N 26 
A1JEW C07 H07 SING N N 27 
A1JEW C08 H09 SING N N 28 
A1JEW C09 H11 SING N N 29 
A1JEW C09 H10 SING N N 30 
A1JEW C10 H12 SING N N 31 
A1JEW C11 H14 SING N N 32 
A1JEW C11 H13 SING N N 33 
A1JEW C12 H16 SING N N 34 
A1JEW N01 H08 SING N N 35 
A1JEW O04 H15 SING N N 36 
A1JEW O05 H17 SING N N 37 
# 
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 
A1JEW InChI            InChI                1.06  "InChI=1S/C12H17NO5S/c1-8-2-4-9(5-3-8)19(16,17)13-10-7-18-11(6-14)12(10)15/h2-5,10-15H,6-7H2,1H3/t10-,11+,12+/m1/s1" 
A1JEW InChIKey         InChI                1.06  KNXLYBHKYGGURU-WOPDTQHZSA-N                                                                                          
A1JEW SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cc1)[S](=O)(=O)N[C@@H]2CO[C@H](CO)[C@H]2O"                                                                   
A1JEW SMILES           CACTVS               3.385 "Cc1ccc(cc1)[S](=O)(=O)N[CH]2CO[CH](CO)[CH]2O"                                                                       
A1JEW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)S(=O)(=O)N[C@@H]2CO[C@@H]([C@H]2O)CO"                                                                    
A1JEW SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)S(=O)(=O)NC2COC(C2O)CO"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1JEW 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[(3~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-4-methyl-benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JEW "Create component" 2025-06-03 PDBE 
A1JEW "Initial release"  2025-12-31 RCSB 
# 
