data_A1I1E
# 
_chem_comp.id                                    A1I1E 
_chem_comp.name                                  "1-[7,10-bis(2-chloranylethanoyl)-3,7,10-triazatricyclo[3.3.3.0^{1,5}]undecan-3-yl]-2-chloranyl-ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 Cl3 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-06 
_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                        382.670 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I1E 
_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        9I95 
_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 
A1I1E C17  C1  C  0 1 N N N N N N 162.049 102.612 123.113 1.396  2.136  -0.498 C17  A1I1E 1  
A1I1E C18  C2  C  0 1 N N N N N N 161.244 103.901 123.252 1.998  2.725  0.751  C18  A1I1E 2  
A1I1E C20  C3  C  0 1 N N N N N N 160.671 101.575 121.125 -0.359 0.604  -1.517 C20  A1I1E 3  
A1I1E C10  C4  C  0 1 N N N N N N 160.455 96.267  120.871 -4.846 -0.032 1.103  C10  A1I1E 4  
A1I1E C12  C5  C  0 1 N N N N N N 162.251 98.740  119.992 -2.027 -1.087 1.013  C12  A1I1E 5  
A1I1E C13  C6  C  0 1 N N N N N N 162.504 100.193 120.385 -0.632 -0.668 0.556  C13  A1I1E 6  
A1I1E C14  C7  C  0 1 N N N N N N 163.740 100.890 119.811 0.471  -1.619 1.015  C14  A1I1E 7  
A1I1E C02  C8  C  0 1 N N N N N N 164.090 102.228 117.597 2.701  -1.865 -0.182 C02  A1I1E 8  
A1I1E C03  C9  C  0 1 N N N N N N 165.577 101.888 117.456 3.476  -1.803 1.110  C03  A1I1E 9  
A1I1E C05  C10 C  0 1 N N N N N N 161.886 102.035 118.920 0.431  -1.817 -1.326 C05  A1I1E 10 
A1I1E C06  C11 C  0 1 N N N N N N 161.307 100.968 119.863 -0.658 -0.799 -0.996 C06  A1I1E 11 
A1I1E C07  C12 C  0 1 N N N N N N 160.405 99.899  119.223 -2.067 -1.285 -1.327 C07  A1I1E 12 
A1I1E C09  C13 C  0 1 N N N N N N 159.925 97.549  120.218 -4.162 -0.403 -0.187 C09  A1I1E 13 
A1I1E C15  C14 C  0 1 N N N N N N 162.433 100.348 121.911 -0.319 0.802  0.824  C15  A1I1E 14 
A1I1E N04  N1  N  0 1 N N N N N N 163.292 101.729 118.711 1.357  -1.777 -0.166 N04  A1I1E 15 
A1I1E N08  N2  N  0 1 N N N N N N 160.807 98.645  119.842 -2.898 -0.871 -0.169 N08  A1I1E 16 
A1I1E N16  N3  N  0 1 N N N N N N 161.734 101.603 122.113 0.359  1.280  -0.408 N16  A1I1E 17 
A1I1E O01  O1  O  0 1 N N N N N N 163.579 102.917 116.784 3.288  -1.993 -1.235 O01  A1I1E 18 
A1I1E O11  O2  O  0 1 N N N N N N 158.763 97.657  120.013 -4.749 -0.282 -1.241 O11  A1I1E 19 
A1I1E O19  O3  O  0 1 N N N N N N 162.966 102.434 123.838 1.841  2.436  -1.586 O19  A1I1E 20 
A1I1E H182 H1  H  0 1 N N N N N N 161.378 104.527 122.358 1.236  3.285  1.293  H1   A1I1E 21 
A1I1E H181 H2  H  0 0 N N N N N N 160.177 103.667 123.380 2.378  1.923  1.384  H181 A1I1E 22 
A1I1E H201 H4  H  0 0 N N N N N N 160.307 102.593 120.922 0.274  0.552  -2.403 H201 A1I1E 23 
A1I1E H202 H5  H  0 0 N N N N N N 159.836 100.950 121.475 -1.286 1.131  -1.745 H202 A1I1E 24 
A1I1E H2   H6  H  0 1 N N N N N N 159.807 95.558  120.334 -4.898 -0.906 1.752  H2   A1I1E 25 
A1I1E H102 H7  H  0 0 N N N N N N 161.453 96.275  120.408 -4.280 0.757  1.600  H102 A1I1E 26 
A1I1E H121 H9  H  0 0 N N N N N N 162.605 98.058  120.779 -2.031 -2.138 1.301  H121 A1I1E 27 
A1I1E H122 H10 H  0 0 N N N N N N 162.756 98.501  119.045 -2.355 -0.465 1.847  H122 A1I1E 28 
A1I1E H142 H11 H  0 0 N N N N N N 164.458 100.142 119.445 1.024  -1.184 1.848  H142 A1I1E 29 
A1I1E H141 H12 H  0 0 N N N N N N 164.217 101.508 120.586 0.047  -2.580 1.304  H141 A1I1E 30 
A1I1E H032 H13 H  0 0 N N N N N N 165.890 101.339 118.357 3.280  -0.853 1.606  H032 A1I1E 31 
A1I1E H031 H14 H  0 0 N N N N N N 165.699 101.243 116.573 3.166  -2.622 1.759  H031 A1I1E 32 
A1I1E H052 H16 H  0 0 N N N N N N 161.784 103.031 119.375 -0.000 -2.812 -1.432 H052 A1I1E 33 
A1I1E H051 H17 H  0 0 N N N N N N 161.352 102.014 117.959 0.952  -1.531 -2.239 H051 A1I1E 34 
A1I1E H071 H18 H  0 0 N N N N N N 160.563 99.861  118.135 -2.426 -0.811 -2.241 H071 A1I1E 35 
A1I1E H072 H19 H  0 0 N N N N N N 159.346 100.111 119.432 -2.079 -2.370 -1.434 H072 A1I1E 36 
A1I1E H152 H20 H  0 0 N N N N N N 161.875 99.514  122.362 -1.239 1.362  0.990  H152 A1I1E 37 
A1I1E H151 H21 H  0 0 N N N N N N 163.443 100.390 122.346 0.345  0.898  1.683  H151 A1I1E 38 
A1I1E CL2  CL2 CL 0 0 N Y N N N N 166.666 103.319 117.262 5.239  -1.947 0.761  CL2  A1I1E 39 
A1I1E CL3  CL3 CL 0 0 N Y N N N N 160.859 95.198  122.269 -6.514 0.555  0.752  CL3  A1I1E 40 
A1I1E CL1  CL1 CL 0 0 N Y N N N N 161.922 104.841 124.840 3.351  3.829  0.304  CL1  A1I1E 41 
# 
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 
A1I1E O01 C02  DOUB N N 1  
A1I1E C03 C02  SING N N 2  
A1I1E C02 N04  SING N N 3  
A1I1E N04 C05  SING N N 4  
A1I1E N04 C14  SING N N 5  
A1I1E C05 C06  SING N N 6  
A1I1E C07 N08  SING N N 7  
A1I1E C07 C06  SING N N 8  
A1I1E C14 C13  SING N N 9  
A1I1E N08 C12  SING N N 10 
A1I1E N08 C09  SING N N 11 
A1I1E C06 C13  SING N N 12 
A1I1E C06 C20  SING N N 13 
A1I1E C12 C13  SING N N 14 
A1I1E O11 C09  DOUB N N 15 
A1I1E C09 C10  SING N N 16 
A1I1E C13 C15  SING N N 17 
A1I1E C20 N16  SING N N 18 
A1I1E C15 N16  SING N N 19 
A1I1E N16 C17  SING N N 20 
A1I1E C17 C18  SING N N 21 
A1I1E C17 O19  DOUB N N 22 
A1I1E C18 H182 SING N N 23 
A1I1E C18 H181 SING N N 24 
A1I1E C20 H201 SING N N 25 
A1I1E C20 H202 SING N N 26 
A1I1E C10 H2   SING N N 27 
A1I1E C10 H102 SING N N 28 
A1I1E C12 H121 SING N N 29 
A1I1E C12 H122 SING N N 30 
A1I1E C14 H142 SING N N 31 
A1I1E C14 H141 SING N N 32 
A1I1E C03 H032 SING N N 33 
A1I1E C03 H031 SING N N 34 
A1I1E C05 H052 SING N N 35 
A1I1E C05 H051 SING N N 36 
A1I1E C07 H071 SING N N 37 
A1I1E C07 H072 SING N N 38 
A1I1E C15 H152 SING N N 39 
A1I1E C15 H151 SING N N 40 
A1I1E C03 CL2  SING N N 41 
A1I1E C10 CL3  SING N N 42 
A1I1E C18 CL1  SING N N 43 
# 
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 
A1I1E InChI            InChI                1.06  "InChI=1S/C14H18Cl3N3O3/c15-1-10(21)18-4-13-6-19(11(22)2-16)7-14(13,5-18)9-20(8-13)12(23)3-17/h1-9H2/t13-,14+" 
A1I1E InChIKey         InChI                1.06  UBPWEZHUQUZFPK-OKILXGFUSA-N                                                                                    
A1I1E SMILES_CANONICAL CACTVS               3.385 "ClCC(=O)N1CC23CN(CC2(C1)CN(C3)C(=O)CCl)C(=O)CCl"                                                              
A1I1E SMILES           CACTVS               3.385 "ClCC(=O)N1CC23CN(CC2(C1)CN(C3)C(=O)CCl)C(=O)CCl"                                                              
A1I1E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C23CN(CC2(CN1C(=O)CCl)CN(C3)C(=O)CCl)C(=O)CCl"                                                              
A1I1E SMILES           "OpenEye OEToolkits" 2.0.7 "C1C23CN(CC2(CN1C(=O)CCl)CN(C3)C(=O)CCl)C(=O)CCl"                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1I1E 
_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-[7,10-bis(2-chloranylethanoyl)-3,7,10-triazatricyclo[3.3.3.0^{1,5}]undecan-3-yl]-2-chloranyl-ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I1E "Create component" 2025-02-06 PDBE 
A1I1E "Modify PCM"       2025-02-06 PDBE 
A1I1E "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 A1I1E CYS None Crosslinker "Amino-acid side chain" "Any position" C10 SG ? ? 
2 A1I1E CYS None Crosslinker "Amino-acid side chain" "Any position" C18 SG ? ? 
3 A1I1E CYS None Crosslinker "Amino-acid side chain" "Any position" C03 SG ? ? 
# 
