data_A1I4O
# 
_chem_comp.id                                    A1I4O 
_chem_comp.name                                  "1,3,5-tris(2-chloroethylsulfonyl)-1,3,5-triazinane" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H18 Cl3 N3 O6 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-25 
_chem_comp.pdbx_modified_date                    2025-10-10 
_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                        466.810 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I4O 
_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        9Q8N 
_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 
A1I4O C12 C1  C  0 1 N N N N N N 117.857 87.892 113.788 0.001  1.540  -0.522 C12 A1I4O 1  
A1I4O C15 C2  C  0 1 N N N N N N 118.955 90.336 116.917 -3.540 2.067  -0.261 C15 A1I4O 2  
A1I4O C16 C3  C  0 1 N N N N N N 118.413 90.631 118.313 -4.729 2.348  0.659  C16 A1I4O 3  
A1I4O C01 C4  C  0 1 N N N N N N 120.627 93.419 114.877 -0.002 -4.680 0.515  C01 A1I4O 4  
A1I4O C02 C5  C  0 1 N N N N N N 119.453 92.774 114.151 -0.002 -3.164 0.313  C02 A1I4O 5  
A1I4O C05 C6  C  0 1 N N N N N N 118.409 89.548 112.212 1.263  -0.382 -1.569 C05 A1I4O 6  
A1I4O C08 C7  C  0 1 N N N N N N 115.305 90.845 112.167 3.542  2.064  -0.261 C08 A1I4O 7  
A1I4O C09 C8  C  0 1 N N N N N N 113.812 91.006 112.435 4.732  2.345  0.659  C09 A1I4O 8  
A1I4O C19 C9  C  0 1 N N N N N N 119.879 89.135 114.090 -1.263 -0.380 -1.570 C19 A1I4O 9  
A1I4O N04 N1  N  0 1 N N N N N N 119.392 90.095 113.121 -0.000 -1.135 -1.536 N04 A1I4O 10 
A1I4O N06 N2  N  0 1 N N N N N N 117.319 88.937 112.942 1.192  0.676  -0.548 N06 A1I4O 11 
A1I4O N13 N3  N  0 1 N N N N N N 118.815 88.401 114.747 -1.191 0.677  -0.549 N13 A1I4O 12 
A1I4O O10 O1  O  0 1 N N N N N N 115.064 89.152 114.272 3.026  -0.393 0.641  O10 A1I4O 13 
A1I4O O11 O2  O  0 1 N N N N N N 116.542 90.839 114.577 1.789  1.488  1.667  O11 A1I4O 14 
A1I4O O17 O3  O  0 1 N N N N N N 118.820 87.658 117.251 -1.788 1.489  1.666  O17 A1I4O 15 
A1I4O O18 O4  O  0 1 N N N N N N 116.902 88.607 116.525 -3.026 -0.391 0.640  O18 A1I4O 16 
A1I4O O20 O5  O  0 1 N N N N N N 119.880 92.109 111.545 1.236  -3.167 -2.051 O20 A1I4O 17 
A1I4O O21 O6  O  0 1 N N N N N N 121.558 91.552 112.950 -1.238 -3.166 -2.052 O21 A1I4O 18 
A1I4O S03 S1  S  0 1 N N N N N N 120.100 91.626 112.905 -0.001 -2.790 -1.462 S03 A1I4O 19 
A1I4O S07 S2  S  0 1 N N N N N N 116.062 89.929 113.537 2.419  0.888  0.543  S07 A1I4O 20 
A1I4O S14 S3  S  0 1 N N N N N N 118.351 88.719 116.360 -2.418 0.890  0.543  S14 A1I4O 21 
A1I4O H1  H1  H  0 1 N N N N N N 117.028 87.417 114.334 0.001  2.140  0.388  H1  A1I4O 22 
A1I4O H2  H2  H  0 1 N N N N N N 118.355 87.144 113.153 0.001  2.194  -1.394 H2  A1I4O 23 
A1I4O H3  H3  H  0 1 N N N N N N 120.055 90.326 116.946 -3.899 1.644  -1.200 H3  A1I4O 24 
A1I4O H4  H4  H  0 1 N N N N N N 118.613 91.115 116.219 -3.008 2.997  -0.462 H4  A1I4O 25 
A1I4O H5  H5  H  0 1 N N N N N N 117.707 89.846 118.620 -5.261 1.418  0.859  H5  A1I4O 26 
A1I4O H6  H6  H  0 1 N N N N N N 119.239 90.685 119.038 -4.371 2.770  1.597  H6  A1I4O 27 
A1I4O H8  H8  H  0 1 N N N N N N 121.364 92.764 115.364 -0.892 -5.108 0.053  H8  A1I4O 28 
A1I4O H9  H9  H  0 1 N N N N N N 121.147 94.257 114.389 0.887  -5.109 0.053  H9  A1I4O 29 
A1I4O H11 H11 H  0 1 N N N N N N 118.849 93.551 113.660 -0.891 -2.735 0.774  H11 A1I4O 30 
A1I4O H12 H12 H  0 1 N N N N N N 118.829 92.225 114.871 0.888  -2.736 0.775  H12 A1I4O 31 
A1I4O H13 H13 H  0 1 N N N N N N 118.888 88.789 111.577 2.096  -1.049 -1.349 H13 A1I4O 32 
A1I4O H14 H14 H  0 1 N N N N N N 118.012 90.357 111.581 1.399  0.066  -2.554 H14 A1I4O 33 
A1I4O H15 H15 H  0 1 N N N N N N 115.453 90.291 111.228 3.010  2.994  -0.462 H15 A1I4O 34 
A1I4O H16 H16 H  0 1 N N N N N N 115.773 91.837 112.085 3.900  1.641  -1.199 H16 A1I4O 35 
A1I4O H17 H17 H  0 1 N N N N N N 113.518 91.015 113.495 4.373  2.768  1.597  H17 A1I4O 36 
A1I4O H18 H18 H  0 1 N N N N N N 113.323 91.841 111.912 5.263  1.414  0.860  H18 A1I4O 37 
A1I4O H20 H20 H  0 1 N N N N N N 120.533 88.417 113.573 -1.398 0.067  -2.554 H20 A1I4O 38 
A1I4O H21 H21 H  0 1 N N N N N N 120.458 89.673 114.855 -2.097 -1.047 -1.351 H21 A1I4O 39 
A1I4O CL1 CL1 CL 0 0 N Y N N N N 117.571 92.219 118.209 -5.845 3.518  -0.140 CL1 A1I4O 40 
A1I4O CL3 CL3 CL 0 0 N Y N N N N 118.923 93.789 115.825 -0.003 -5.052 2.279  CL3 A1I4O 41 
A1I4O CL2 CL2 CL 0 0 N Y N N N N 113.712 89.448 111.635 5.847  3.514  -0.140 CL2 A1I4O 42 
# 
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 
A1I4O O20 S03 DOUB N N 1  
A1I4O C08 C09 SING N N 2  
A1I4O C08 S07 SING N N 3  
A1I4O C05 N06 SING N N 4  
A1I4O C05 N04 SING N N 5  
A1I4O S03 O21 DOUB N N 6  
A1I4O S03 N04 SING N N 7  
A1I4O S03 C02 SING N N 8  
A1I4O N06 S07 SING N N 9  
A1I4O N06 C12 SING N N 10 
A1I4O N04 C19 SING N N 11 
A1I4O S07 O10 DOUB N N 12 
A1I4O S07 O11 DOUB N N 13 
A1I4O C12 N13 SING N N 14 
A1I4O C19 N13 SING N N 15 
A1I4O C02 C01 SING N N 16 
A1I4O N13 S14 SING N N 17 
A1I4O S14 O18 DOUB N N 18 
A1I4O S14 C15 SING N N 19 
A1I4O S14 O17 DOUB N N 20 
A1I4O C15 C16 SING N N 21 
A1I4O C12 H1  SING N N 22 
A1I4O C12 H2  SING N N 23 
A1I4O C15 H3  SING N N 24 
A1I4O C15 H4  SING N N 25 
A1I4O C16 H5  SING N N 26 
A1I4O C16 H6  SING N N 27 
A1I4O C01 H8  SING N N 28 
A1I4O C01 H9  SING N N 29 
A1I4O C02 H11 SING N N 30 
A1I4O C02 H12 SING N N 31 
A1I4O C05 H13 SING N N 32 
A1I4O C05 H14 SING N N 33 
A1I4O C08 H15 SING N N 34 
A1I4O C08 H16 SING N N 35 
A1I4O C09 H17 SING N N 36 
A1I4O C09 H18 SING N N 37 
A1I4O C19 H20 SING N N 38 
A1I4O C19 H21 SING N N 39 
A1I4O C16 CL1 SING N N 40 
A1I4O C01 CL3 SING N N 41 
A1I4O C09 CL2 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 
A1I4O InChI            InChI                1.06  "InChI=1S/C9H18Cl3N3O6S3/c10-1-4-22(16,17)13-7-14(23(18,19)5-2-11)9-15(8-13)24(20,21)6-3-12/h1-9H2" 
A1I4O InChIKey         InChI                1.06  DTLIXTBIDBNPLF-UHFFFAOYSA-N                                                                         
A1I4O SMILES_CANONICAL CACTVS               3.385 "ClCC[S](=O)(=O)N1CN(CN(C1)[S](=O)(=O)CCCl)[S](=O)(=O)CCCl"                                         
A1I4O SMILES           CACTVS               3.385 "ClCC[S](=O)(=O)N1CN(CN(C1)[S](=O)(=O)CCCl)[S](=O)(=O)CCCl"                                         
A1I4O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1N(CN(CN1S(=O)(=O)CCCl)S(=O)(=O)CCCl)S(=O)(=O)CCCl"                                               
A1I4O SMILES           "OpenEye OEToolkits" 2.0.7 "C1N(CN(CN1S(=O)(=O)CCCl)S(=O)(=O)CCCl)S(=O)(=O)CCCl"                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1I4O 
_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        "1,3,5-tris(2-chloroethylsulfonyl)-1,3,5-triazinane" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I4O "Create component" 2025-02-25 PDBE 
A1I4O "Modify PCM"       2025-02-25 PDBE 
A1I4O "Initial release"  2025-10-15 RCSB 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 A1I4O CYS None Crosslinker "Amino-acid side chain" "Any position" C16 SG ? ? 
2 A1I4O CYS None Crosslinker "Amino-acid side chain" "Any position" C01 SG ? ? 
3 A1I4O CYS None Crosslinker "Amino-acid side chain" "Any position" C09 SG ? ? 
# 
