data_A1IU6
# 
_chem_comp.id                                    A1IU6 
_chem_comp.name                                  "3-[[(5-cyclobutyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzenesulfonyl fluoride" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 F 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                     2024-11-25 
_chem_comp.pdbx_modified_date                    2025-11-28 
_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                        353.369 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IU6 
_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        9HI2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1IU6 C10  C1  C 0 1 N N N N N N 11.247 28.332 -3.771 -1.018 1.111  0.896  C10  A1IU6 1  
A1IU6 C15  C2  C 0 1 Y N N N N N 15.707 26.360 -4.333 3.315  -0.110 -0.801 C15  A1IU6 2  
A1IU6 C17  C3  C 0 1 Y N N N N N 16.732 24.457 -4.515 5.297  -0.254 0.108  C17  A1IU6 3  
A1IU6 C20  C4  C 0 1 N N N N N N 17.199 23.030 -4.635 6.481  -0.243 1.040  C20  A1IU6 4  
A1IU6 C21  C5  C 0 1 N N N N N N 18.419 22.823 -5.543 7.474  -1.390 0.787  C21  A1IU6 5  
A1IU6 C22  C6  C 0 1 N N N N N N 19.267 22.618 -4.283 8.181  -0.455 -0.208 C22  A1IU6 6  
A1IU6 C24  C7  C 0 1 Y N N N N N 10.735 30.232 -2.310 -3.298 0.175  0.455  C24  A1IU6 7  
A1IU6 C05  C8  C 0 1 Y N N N N N 10.369 30.818 -1.120 -4.599 0.308  0.007  C05  A1IU6 8  
A1IU6 C06  C9  C 0 1 Y N N N N N 10.199 30.012 0.016  -5.037 1.520  -0.494 C06  A1IU6 9  
A1IU6 C07  C10 C 0 1 Y N N N N N 10.339 28.636 -0.091 -4.174 2.599  -0.547 C07  A1IU6 10 
A1IU6 C08  C11 C 0 1 Y N N N N N 10.686 28.043 -1.307 -2.873 2.466  -0.098 C08  A1IU6 11 
A1IU6 C09  C12 C 0 1 Y N N N N N 10.876 28.857 -2.414 -2.435 1.254  0.402  C09  A1IU6 12 
A1IU6 C12  C13 C 0 1 N N N N N N 13.385 27.186 -4.103 1.160  0.487  -0.000 C12  A1IU6 13 
A1IU6 C16  C14 C 0 1 Y N N N N N 15.464 24.995 -4.482 4.020  0.063  0.420  C16  A1IU6 14 
A1IU6 C23  C15 C 0 1 N N N N N N 18.006 22.461 -3.469 7.600  0.717  0.602  C23  A1IU6 15 
A1IU6 N11  N1  N 0 1 N N N N N N 12.674 28.382 -3.874 -0.157 0.681  -0.209 N11  A1IU6 16 
A1IU6 N14  N2  N 0 1 N N N N N N 14.780 27.400 -4.206 1.952  0.091  -1.017 N14  A1IU6 17 
A1IU6 N19  N3  N 0 1 Y N N N N N 17.010 26.644 -4.171 4.202  -0.489 -1.683 N19  A1IU6 18 
A1IU6 O03  O1  O 0 1 N N N N N N 11.420 33.142 -1.665 -6.341 -1.005 1.340  O03  A1IU6 19 
A1IU6 O04  O2  O 0 1 N N N N N N 10.315 33.053 0.208  -6.407 -1.074 -1.158 O04  A1IU6 20 
A1IU6 O13  O3  O 0 1 N N N N N N 12.860 26.097 -4.203 1.633  0.668  1.105  O13  A1IU6 21 
A1IU6 O18  O4  O 0 1 Y N N N N N 17.656 25.418 -4.273 5.304  -0.576 -1.194 O18  A1IU6 22 
A1IU6 S02  S1  S 0 1 N N N N N N 10.159 32.644 -1.158 -5.699 -1.067 0.074  S02  A1IU6 23 
A1IU6 H102 H1  H 0 0 N N N N N N 10.791 28.957 -4.553 -0.668 2.069  1.278  H102 A1IU6 24 
A1IU6 H101 H2  H 0 0 N N N N N N 10.898 27.295 -3.881 -0.985 0.368  1.693  H101 A1IU6 25 
A1IU6 H201 H3  H 0 0 N N N N N N 16.376 22.357 -4.916 6.196  -0.133 2.086  H201 A1IU6 26 
A1IU6 H211 H4  H 0 0 N N N N N N 18.355 21.941 -6.197 8.081  -1.642 1.657  H211 A1IU6 27 
A1IU6 H212 H5  H 0 0 N N N N N N 18.697 23.704 -6.141 7.021  -2.265 0.320  H212 A1IU6 28 
A1IU6 H221 H6  H 0 0 N N N N N N 19.901 21.720 -4.308 9.268  -0.516 -0.168 H221 A1IU6 29 
A1IU6 H222 H7  H 0 0 N N N N N N 19.877 23.490 -4.004 7.790  -0.521 -1.223 H222 A1IU6 30 
A1IU6 H241 H8  H 0 0 N N N N N N 10.915 30.852 -3.176 -2.957 -0.770 0.850  H241 A1IU6 31 
A1IU6 H061 H9  H 0 0 N N N N N N 9.960  30.461 0.969  -6.054 1.624  -0.844 H061 A1IU6 32 
A1IU6 H071 H10 H 0 0 N N N N N N 10.177 28.015 0.778  -4.516 3.545  -0.938 H071 A1IU6 33 
A1IU6 H081 H11 H 0 0 N N N N N N 10.804 26.972 -1.384 -2.199 3.309  -0.140 H081 A1IU6 34 
A1IU6 H161 H12 H 0 0 N N N N N N 14.515 24.485 -4.554 3.627  0.375  1.377  H161 A1IU6 35 
A1IU6 H232 H13 H 0 0 N N N N N N 17.759 21.419 -3.216 7.250  1.543  -0.015 H232 A1IU6 36 
A1IU6 H231 H14 H 0 0 N N N N N N 17.978 23.077 -2.558 8.242  1.041  1.422  H231 A1IU6 37 
A1IU6 H111 H15 H 0 0 N N N N N N 13.159 29.252 -3.785 -0.535 0.536  -1.091 H111 A1IU6 38 
A1IU6 H141 H16 H 0 0 N N N N N N 15.120 28.340 -4.187 1.574  -0.053 -1.898 H141 A1IU6 39 
A1IU6 F1   F1  F 0 1 N Y N N N N 8.949  33.095 -1.907 -4.795 -2.399 0.087  F1   A1IU6 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 
A1IU6 O03 S02  DOUB N N 1  
A1IU6 O04 S02  DOUB N N 2  
A1IU6 C05 S02  SING N N 3  
A1IU6 C06 C05  DOUB Y N 4  
A1IU6 C07 C06  SING Y N 5  
A1IU6 C08 C07  DOUB Y N 6  
A1IU6 C09 C08  SING Y N 7  
A1IU6 N11 C10  SING N N 8  
A1IU6 C12 N11  SING N N 9  
A1IU6 O13 C12  DOUB N N 10 
A1IU6 N14 C12  SING N N 11 
A1IU6 C15 N14  SING N N 12 
A1IU6 C16 C15  SING Y N 13 
A1IU6 C17 C16  DOUB Y N 14 
A1IU6 N19 O18  SING Y N 15 
A1IU6 O18 C17  SING Y N 16 
A1IU6 C20 C17  SING N N 17 
A1IU6 C21 C20  SING N N 18 
A1IU6 C22 C21  SING N N 19 
A1IU6 C23 C22  SING N N 20 
A1IU6 C10 C09  SING N N 21 
A1IU6 C24 C09  DOUB Y N 22 
A1IU6 C05 C24  SING Y N 23 
A1IU6 C15 N19  DOUB Y N 24 
A1IU6 C20 C23  SING N N 25 
A1IU6 C10 H102 SING N N 26 
A1IU6 C10 H101 SING N N 27 
A1IU6 C20 H201 SING N N 28 
A1IU6 C21 H211 SING N N 29 
A1IU6 C21 H212 SING N N 30 
A1IU6 C22 H221 SING N N 31 
A1IU6 C22 H222 SING N N 32 
A1IU6 C24 H241 SING N N 33 
A1IU6 C06 H061 SING N N 34 
A1IU6 C07 H071 SING N N 35 
A1IU6 C08 H081 SING N N 36 
A1IU6 C16 H161 SING N N 37 
A1IU6 C23 H232 SING N N 38 
A1IU6 C23 H231 SING N N 39 
A1IU6 N11 H111 SING N N 40 
A1IU6 N14 H141 SING N N 41 
A1IU6 S02 F1   SING N N 42 
# 
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 
A1IU6 InChI            InChI                1.06  "InChI=1S/C15H16FN3O4S/c16-24(21,22)12-6-1-3-10(7-12)9-17-15(20)18-14-8-13(23-19-14)11-4-2-5-11/h1,3,6-8,11H,2,4-5,9H2,(H2,17,18,19,20)" 
A1IU6 InChIKey         InChI                1.06  UCNLFXFYUCPVKR-UHFFFAOYSA-N                                                                                                              
A1IU6 SMILES_CANONICAL CACTVS               3.385 "F[S](=O)(=O)c1cccc(CNC(=O)Nc2cc(on2)C3CCC3)c1"                                                                                          
A1IU6 SMILES           CACTVS               3.385 "F[S](=O)(=O)c1cccc(CNC(=O)Nc2cc(on2)C3CCC3)c1"                                                                                          
A1IU6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S(=O)(=O)F)CNC(=O)Nc2cc(on2)C3CCC3"                                                                                          
A1IU6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S(=O)(=O)F)CNC(=O)Nc2cc(on2)C3CCC3"                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IU6 
_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        "3-[[(5-cyclobutyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzenesulfonyl fluoride" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IU6 "Create component" 2024-11-25 PDBE 
A1IU6 "Modify PCM"       2024-11-25 PDBE 
A1IU6 "Initial release"  2025-12-03 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IU6 
_pdbx_chem_comp_pcm.modified_residue_id                TYR 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               S02 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OH 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
