data_A1I1D
# 
_chem_comp.id                                    A1I1D 
_chem_comp.name                                  "1-[4,7-bis(2-chloranylethanoyl)-1,4,7-triazonan-1-yl]-2-chloranyl-ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 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                        358.649 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I1D 
_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        9I97 
_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 
A1I1D C14 C1  C  0 1 N N N N N N 114.856 159.608 140.620 0.664  0.420  -2.431 C14 A1I1D 1  
A1I1D C01 C2  C  0 1 N N N N N N 110.004 163.847 140.179 0.939  -2.223 0.914  C01 A1I1D 2  
A1I1D C02 C3  C  0 1 N N N N N N 111.279 164.289 140.953 -0.083 -2.071 -0.182 C02 A1I1D 3  
A1I1D C04 C4  C  0 1 N N N N N N 113.642 164.693 141.281 -1.833 -1.617 1.515  C04 A1I1D 4  
A1I1D C05 C5  C  0 1 N N N N N N 114.812 163.716 141.339 -2.568 -0.295 1.763  C05 A1I1D 5  
A1I1D C07 C6  C  0 1 N N N N N N 116.733 164.696 140.319 -0.362 0.868  1.879  C07 A1I1D 6  
A1I1D C08 C7  C  0 1 N N N N N N 117.841 164.877 139.268 0.579  1.934  1.381  C08 A1I1D 7  
A1I1D C10 C8  C  0 1 N N N N N N 115.981 162.944 138.923 -2.188 1.835  0.508  C10 A1I1D 8  
A1I1D C11 C9  C  0 1 N N N N N N 115.347 161.579 138.769 -2.749 1.292  -0.811 C11 A1I1D 9  
A1I1D C13 C10 C  0 1 N N N N N N 113.717 160.483 140.186 -0.423 1.173  -1.709 C13 A1I1D 10 
A1I1D C16 C11 C  0 1 N N N N N N 112.574 162.156 138.963 -1.948 -0.761 -1.993 C16 A1I1D 11 
A1I1D C17 C12 C  0 1 N N N N N N 112.620 163.663 138.999 -2.446 -1.721 -0.907 C17 A1I1D 12 
A1I1D N03 N1  N  0 1 N N N N N N 112.640 164.197 140.339 -1.371 -1.819 0.127  N03 A1I1D 13 
A1I1D N06 N2  N  0 1 N N N N N N 115.702 163.654 140.174 -1.624 0.811  1.411  N06 A1I1D 14 
A1I1D N12 N3  N  0 1 N N N N N N 113.939 161.527 139.168 -1.628 0.600  -1.519 N12 A1I1D 15 
A1I1D O09 O1  O  0 1 N N N N N N 116.712 165.410 141.254 0.017  0.061  2.701  O09 A1I1D 16 
A1I1D O15 O2  O  0 1 N N N N N N 112.730 160.140 140.734 -0.213 2.295  -1.299 O15 A1I1D 17 
A1I1D O18 O3  O  0 1 N N N N N N 111.184 164.728 142.068 0.252  -2.175 -1.343 O18 A1I1D 18 
A1I1D H1  H1  H  0 1 N N N N N N 115.257 160.274 141.398 0.892  -0.498 -1.890 H1  A1I1D 19 
A1I1D H2  H2  H  0 1 N N N N N N 114.254 158.816 141.090 0.328  0.174  -3.439 H2  A1I1D 20 
A1I1D H4  H4  H  0 1 N N N N N N 109.860 162.805 140.500 1.076  -1.266 1.419  H4  A1I1D 21 
A1I1D H5  H5  H  0 1 N N N N N N 109.213 164.477 140.612 0.594  -2.967 1.633  H5  A1I1D 22 
A1I1D H7  H7  H  0 1 N N N N N N 114.002 165.678 140.948 -0.967 -1.658 2.176  H7  A1I1D 23 
A1I1D H8  H8  H  0 1 N N N N N N 113.192 164.786 142.280 -2.502 -2.437 1.776  H8  A1I1D 24 
A1I1D H9  H9  H  0 1 N N N N N N 114.394 162.710 141.488 -3.455 -0.240 1.133  H9  A1I1D 25 
A1I1D H10 H10 H  0 1 N N N N N N 115.427 163.990 142.209 -2.853 -0.220 2.813  H10 A1I1D 26 
A1I1D H11 H11 H  0 1 N N N N N N 117.731 164.341 138.313 0.791  1.767  0.325  H11 A1I1D 27 
A1I1D H12 H12 H  0 1 N N N N N N 118.200 165.899 139.076 0.119  2.914  1.508  H12 A1I1D 28 
A1I1D H14 H14 H  0 1 N N N N N N 117.071 162.817 138.846 -1.406 2.559  0.278  H14 A1I1D 29 
A1I1D H15 H15 H  0 1 N N N N N N 115.625 163.574 138.094 -2.990 2.353  1.033  H15 A1I1D 30 
A1I1D H16 H16 H  0 1 N N N N N N 115.418 161.282 137.712 -3.553 0.584  -0.609 H16 A1I1D 31 
A1I1D H17 H17 H  0 1 N N N N N N 115.909 160.865 139.389 -3.122 2.114  -1.422 H17 A1I1D 32 
A1I1D H18 H18 H  0 1 N N N N N N 111.901 161.805 139.759 -1.052 -1.188 -2.445 H18 A1I1D 33 
A1I1D H19 H19 H  0 1 N N N N N N 112.183 161.838 137.985 -2.714 -0.686 -2.764 H19 A1I1D 34 
A1I1D H20 H20 H  0 1 N N N N N N 113.527 163.998 138.475 -3.359 -1.330 -0.457 H20 A1I1D 35 
A1I1D H21 H21 H  0 1 N N N N N N 111.732 164.053 138.480 -2.636 -2.704 -1.339 H21 A1I1D 36 
A1I1D CL2 CL2 CL 0 0 N Y N N N N 116.546 158.509 140.320 2.145  1.444  -2.526 CL2 A1I1D 37 
A1I1D CL1 CL1 CL 0 0 N Y N N N N 118.653 163.878 140.809 2.117  1.866  2.320  CL1 A1I1D 38 
A1I1D CL3 CL3 CL 0 0 N Y N N N N 109.538 163.798 138.211 2.508  -2.757 0.203  CL3 A1I1D 39 
# 
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 
A1I1D C11 C10 SING N N 1  
A1I1D C11 N12 SING N N 2  
A1I1D C10 N06 SING N N 3  
A1I1D C16 C17 SING N N 4  
A1I1D C16 N12 SING N N 5  
A1I1D C17 N03 SING N N 6  
A1I1D N12 C13 SING N N 7  
A1I1D C08 C07 SING N N 8  
A1I1D N06 C07 SING N N 9  
A1I1D N06 C05 SING N N 10 
A1I1D C01 C02 SING N N 11 
A1I1D C13 C14 SING N N 12 
A1I1D C13 O15 DOUB N N 13 
A1I1D C07 O09 DOUB N N 14 
A1I1D N03 C02 SING N N 15 
A1I1D N03 C04 SING N N 16 
A1I1D C02 O18 DOUB N N 17 
A1I1D C04 C05 SING N N 18 
A1I1D C14 H1  SING N N 19 
A1I1D C14 H2  SING N N 20 
A1I1D C01 H4  SING N N 21 
A1I1D C01 H5  SING N N 22 
A1I1D C04 H7  SING N N 23 
A1I1D C04 H8  SING N N 24 
A1I1D C05 H9  SING N N 25 
A1I1D C05 H10 SING N N 26 
A1I1D C08 H11 SING N N 27 
A1I1D C08 H12 SING N N 28 
A1I1D C10 H14 SING N N 29 
A1I1D C10 H15 SING N N 30 
A1I1D C11 H16 SING N N 31 
A1I1D C11 H17 SING N N 32 
A1I1D C16 H18 SING N N 33 
A1I1D C16 H19 SING N N 34 
A1I1D C17 H20 SING N N 35 
A1I1D C17 H21 SING N N 36 
A1I1D C14 CL2 SING N N 37 
A1I1D C08 CL1 SING N N 38 
A1I1D C01 CL3 SING N N 39 
# 
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 
A1I1D InChI            InChI                1.06  "InChI=1S/C12H18Cl3N3O3/c13-7-10(19)16-1-2-17(11(20)8-14)5-6-18(4-3-16)12(21)9-15/h1-9H2" 
A1I1D InChIKey         InChI                1.06  VITRFBWOHICMMS-UHFFFAOYSA-N                                                               
A1I1D SMILES_CANONICAL CACTVS               3.385 "ClCC(=O)N1CCN(CCN(CC1)C(=O)CCl)C(=O)CCl"                                                 
A1I1D SMILES           CACTVS               3.385 "ClCC(=O)N1CCN(CCN(CC1)C(=O)CCl)C(=O)CCl"                                                 
A1I1D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CN(CCN(CCN1C(=O)CCl)C(=O)CCl)C(=O)CCl"                                                 
A1I1D SMILES           "OpenEye OEToolkits" 2.0.7 "C1CN(CCN(CCN1C(=O)CCl)C(=O)CCl)C(=O)CCl"                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1I1D 
_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-[4,7-bis(2-chloranylethanoyl)-1,4,7-triazonan-1-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 
A1I1D "Create component" 2025-02-06 PDBE 
A1I1D "Modify PCM"       2025-02-06 PDBE 
A1I1D "Modify PCM"       2025-08-14 PDBE 
A1I1D "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 A1I1D CYS None Crosslinker "Amino-acid side chain" "Any position" C08 SG ? ? 
2 A1I1D CYS None Crosslinker "Amino-acid side chain" "Any position" C14 SG ? ? 
3 A1I1D CYS None Crosslinker "Amino-acid side chain" "Any position" C01 SG ? ? 
4 A1I1D CYS None Crosslinker "Amino-acid side chain" "Any position" C07 SG ? ? 
# 
