data_A1CET
# 
_chem_comp.id                                    A1CET 
_chem_comp.name                                  2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine-18-thiol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H24 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-30 
_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                        344.423 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CET 
_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        9OVF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1CET C4  C1  C 0 1 Y N N N N N 11.287 30.033 41.203 3.314  1.940  -0.249 C4  A1CET 1  
A1CET C5  C2  C 0 1 Y N N N N N 11.029 28.809 40.605 2.169  1.163  -0.298 C5  A1CET 2  
A1CET C6  C3  C 0 1 Y N N N N N 9.986  28.006 41.098 2.260  -0.220 -0.172 C6  A1CET 3  
A1CET C7  C4  C 0 1 N N N N N N 12.776 29.031 38.957 0.603  2.812  0.412  C7  A1CET 4  
A1CET C8  C5  C 0 1 N N N N N N 13.227 28.272 37.745 -0.703 3.457  -0.056 C8  A1CET 5  
A1CET C10 C6  C 0 1 N N N N N N 15.223 25.193 38.121 -4.193 2.366  0.538  C10 A1CET 6  
A1CET C13 C7  C 0 1 N N N N N N 11.161 22.221 39.831 -3.475 -2.937 -0.528 C13 A1CET 7  
A1CET C15 C8  C 0 1 N N N N N N 8.584  24.845 39.973 0.098  -3.033 0.530  C15 A1CET 8  
A1CET C1  C9  C 0 1 Y N N N N N 9.231  28.424 42.167 3.497  -0.818 -0.003 C1  A1CET 9  
A1CET C11 C10 C 0 1 N N N N N N 13.370 23.887 37.415 -5.095 0.147  0.463  C11 A1CET 10 
A1CET C12 C11 C 0 1 N N N N N N 12.119 23.231 37.911 -4.980 -1.073 -0.453 C12 A1CET 11 
A1CET C14 C12 C 0 1 N N N N N N 9.835  22.864 39.554 -2.269 -3.346 0.320  C14 A1CET 12 
A1CET C16 C13 C 0 1 N N N N N N 8.614  26.073 40.821 1.304  -2.399 -0.165 C16 A1CET 13 
A1CET C2  C14 C 0 1 Y N N N N N 9.490  29.650 42.761 4.644  -0.037 0.043  C2  A1CET 14 
A1CET C3  C15 C 0 1 Y N N N N N 10.520 30.443 42.278 4.550  1.343  -0.085 C3  A1CET 15 
A1CET C9  C16 C 0 1 N N N N N N 14.843 26.527 37.551 -3.060 3.053  -0.227 C9  A1CET 16 
A1CET O1  O1  O 0 1 N N N N N N 9.791  26.809 40.465 1.134  -0.981 -0.215 O1  A1CET 17 
A1CET O2  O2  O 0 1 N N N N N N 11.700 28.279 39.534 0.954  1.750  -0.476 O2  A1CET 18 
A1CET O3  O3  O 0 1 N N N N N N 13.635 26.972 38.158 -1.802 2.607  0.281  O3  A1CET 19 
A1CET O4  O4  O 0 1 N N N N N N 14.056 24.479 38.513 -4.750 1.325  -0.267 O4  A1CET 20 
A1CET O5  O5  O 0 1 N N N N N N 12.196 23.055 39.322 -4.368 -2.149 0.261  O5  A1CET 21 
A1CET O6  O6  O 0 1 N N N N N N 9.801  24.139 40.186 -1.079 -2.792 -0.244 O6  A1CET 22 
A1CET H3  H1  H 0 1 N N N N N N 12.082 30.662 40.831 3.243  3.014  -0.343 H3  A1CET 23 
A1CET H5  H2  H 0 1 N N N N N N 12.427 30.033 38.669 1.396  3.559  0.416  H5  A1CET 24 
A1CET H4  H3  H 0 1 N N N N N N 13.603 29.124 39.676 0.473  2.416  1.419  H4  A1CET 25 
A1CET H7  H4  H 0 1 N N N N N N 12.398 28.191 37.027 -0.828 4.423  0.434  H7  A1CET 26 
A1CET H6  H5  H 0 1 N N N N N N 14.072 28.794 37.272 -0.672 3.599  -1.136 H6  A1CET 27 
A1CET H11 H6  H 0 1 N N N N N N 15.766 24.613 37.360 -3.801 1.940  1.462  H11 A1CET 28 
A1CET H10 H7  H 0 1 N N N N N N 15.870 25.343 38.998 -4.967 3.096  0.775  H10 A1CET 29 
A1CET H17 H8  H 0 1 N N N N N N 11.204 21.238 39.339 -3.135 -2.353 -1.384 H17 A1CET 30 
A1CET H16 H9  H 0 1 N N N N N N 11.290 22.094 40.916 -3.992 -3.830 -0.880 H16 A1CET 31 
A1CET H21 H10 H 0 1 N N N N N N 8.494  25.125 38.913 0.257  -4.108 0.624  H21 A1CET 32 
A1CET H20 H11 H 0 1 N N N N N N 7.730  24.213 40.259 -0.023 -2.596 1.521  H20 A1CET 33 
A1CET H1  H12 H 0 1 N N N N N N 8.436  27.798 42.545 3.569  -1.891 0.098  H1  A1CET 34 
A1CET H12 H13 H 0 1 N N N N N N 13.111 24.664 36.681 -6.119 0.232  0.827  H12 A1CET 35 
A1CET H13 H14 H 0 1 N N N N N N 14.016 23.134 36.940 -4.418 0.031  1.309  H13 A1CET 36 
A1CET H14 H15 H 0 1 N N N N N N 11.253 23.864 37.668 -5.974 -1.375 -0.783 H14 A1CET 37 
A1CET H15 H16 H 0 1 N N N N N N 12.003 22.250 37.426 -4.371 -0.820 -1.321 H15 A1CET 38 
A1CET H19 H17 H 0 1 N N N N N N 9.703  22.986 38.469 -2.397 -2.973 1.337  H19 A1CET 39 
A1CET H18 H18 H 0 1 N N N N N N 9.028  22.232 39.953 -2.191 -4.433 0.340  H18 A1CET 40 
A1CET H23 H19 H 0 1 N N N N N N 7.718  26.682 40.633 2.211  -2.636 0.392  H23 A1CET 41 
A1CET H22 H20 H 0 1 N N N N N N 8.651  25.795 41.885 1.388  -2.791 -1.178 H22 A1CET 42 
A1CET H2  H22 H 0 1 N N N N N N 10.726 31.393 42.748 5.442  1.951  -0.047 H2  A1CET 43 
A1CET H9  H23 H 0 1 N N N N N N 14.696 26.434 36.465 -3.134 2.804  -1.286 H9  A1CET 44 
A1CET H8  H24 H 0 1 N N N N N N 15.644 27.254 37.751 -3.140 4.133  -0.102 H8  A1CET 45 
A1CET S1  S1  S 0 1 N Y N N N N 8.573  30.292 44.111 6.220  -0.797 0.256  S1  A1CET 46 
A1CET H24 H25 H 0 1 N Y N N N N 9.162  31.432 44.320 6.615  -1.034 -1.007 H24 A1CET 47 
# 
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 
A1CET C1  C2  DOUB Y N 1  
A1CET C2  C3  SING Y N 2  
A1CET C3  C4  DOUB Y N 3  
A1CET C4  C5  SING Y N 4  
A1CET C5  C6  DOUB Y N 5  
A1CET C1  C6  SING Y N 6  
A1CET C6  O1  SING N N 7  
A1CET C5  O2  SING N N 8  
A1CET O2  C7  SING N N 9  
A1CET C7  C8  SING N N 10 
A1CET C8  O3  SING N N 11 
A1CET O3  C9  SING N N 12 
A1CET C9  C10 SING N N 13 
A1CET C10 O4  SING N N 14 
A1CET O4  C11 SING N N 15 
A1CET C11 C12 SING N N 16 
A1CET C12 O5  SING N N 17 
A1CET O5  C13 SING N N 18 
A1CET C13 C14 SING N N 19 
A1CET C14 O6  SING N N 20 
A1CET O6  C15 SING N N 21 
A1CET C15 C16 SING N N 22 
A1CET O1  C16 SING N N 23 
A1CET C4  H3  SING N N 24 
A1CET C7  H5  SING N N 25 
A1CET C7  H4  SING N N 26 
A1CET C8  H7  SING N N 27 
A1CET C8  H6  SING N N 28 
A1CET C10 H11 SING N N 29 
A1CET C10 H10 SING N N 30 
A1CET C13 H17 SING N N 31 
A1CET C13 H16 SING N N 32 
A1CET C15 H21 SING N N 33 
A1CET C15 H20 SING N N 34 
A1CET C1  H1  SING N N 35 
A1CET C11 H12 SING N N 36 
A1CET C11 H13 SING N N 37 
A1CET C12 H14 SING N N 38 
A1CET C12 H15 SING N N 39 
A1CET C14 H19 SING N N 40 
A1CET C14 H18 SING N N 41 
A1CET C16 H23 SING N N 42 
A1CET C16 H22 SING N N 43 
A1CET C3  H2  SING N N 44 
A1CET C9  H9  SING N N 45 
A1CET C9  H8  SING N N 46 
A1CET C2  S1  SING N N 47 
A1CET S1  H24 SING N N 48 
# 
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 
A1CET SMILES           ACDLabs              14.52   Sc1cc2OCCOCCOCCOCCOCCOc2cc1                                                                                
A1CET InChI            InChI                1.06    "InChI=1S/C16H24O6S/c23-14-1-2-15-16(13-14)22-12-10-20-8-6-18-4-3-17-5-7-19-9-11-21-15/h1-2,13,23H,3-12H2" 
A1CET InChIKey         InChI                1.06    BPELBPJWXAPBFN-UHFFFAOYSA-N                                                                                
A1CET SMILES_CANONICAL CACTVS               3.385   Sc1ccc2OCCOCCOCCOCCOCCOc2c1                                                                                
A1CET SMILES           CACTVS               3.385   Sc1ccc2OCCOCCOCCOCCOCCOc2c1                                                                                
A1CET SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1S)OCCOCCOCCOCCOCCO2"                                                                            
A1CET SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1S)OCCOCCOCCOCCOCCO2"                                                                            
# 
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 
A1CET "SYSTEMATIC NAME" ACDLabs              14.52   2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine-18-thiol 
A1CET "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-thiol"             
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CET "Create component" 2025-05-30 RCSB 
A1CET "Modify PCM"       2025-05-30 RCSB 
A1CET "Modify atom id"   2025-11-27 RCSB 
A1CET "Initial release"  2025-12-03 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1CET 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_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               C2 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
