data_A1IIW
# 
_chem_comp.id                                    A1IIW 
_chem_comp.name                                  "(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(2-chloroethyloxy)-2-(hydroxymethyl)-5-[4-[(imidazolidin-2-ylideneamino)methyl]-1,2,3-triazol-1-yl]oxane-3,4-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H23 Cl N6 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-24 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        390.823 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IIW 
_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        9G6W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1IIW C1  C1  C  0 1 N N N N N N -55.134 11.763 -24.957 -1.566 2.672  -0.282 C1  A1IIW 1  
A1IIW O1  O1  O  0 1 N N N N N N -55.088 11.266 -26.286 -2.433 3.115  -1.329 O1  A1IIW 2  
A1IIW C7  C2  C  0 1 N N R N N N -54.119 15.324 -23.840 -1.418 -0.645 1.665  C7  A1IIW 3  
A1IIW C5  C3  C  0 1 N N N N N N -56.476 15.803 -28.274 -5.726 -0.986 -1.037 C5  A1IIW 4  
A1IIW C6  C4  C  0 1 N N S N N N -55.565 15.804 -23.659 -1.169 -1.524 0.435  C6  A1IIW 5  
A1IIW C4  C5  C  0 1 N N N N N N -57.010 15.301 -26.997 -4.275 -0.854 -1.503 C4  A1IIW 6  
A1IIW O4  O2  O  0 1 N N N N N N -53.305 15.751 -22.750 -0.581 -1.079 2.739  O4  A1IIW 7  
A1IIW C3  C6  C  0 1 N N S N N N -56.478 15.151 -24.688 -2.010 -1.003 -0.733 C3  A1IIW 8  
A1IIW O3  O3  O  0 1 N N N N N N -56.064 15.572 -25.958 -3.397 -1.102 -0.403 O3  A1IIW 9  
A1IIW C2  C7  C  0 1 N N R N N N -55.066 13.269 -24.956 -1.933 1.240  0.112  C2  A1IIW 10 
A1IIW O2  O4  O  0 1 N N N N N N -56.373 13.748 -24.592 -1.676 0.363  -0.987 O2  A1IIW 11 
A1IIW CL1 CL1 CL 0 0 N N N N N N -54.875 15.119 -28.647 -6.091 0.307  0.166  CL1 A1IIW 12 
A1IIW C8  C8  C  0 1 N N S N N N -54.021 13.813 -23.992 -1.089 0.809  1.314  C8  A1IIW 13 
A1IIW O5  O5  O  0 1 N N N N N N -52.750 13.484 -24.533 -1.386 1.649  2.432  O5  A1IIW 14 
A1IIW N1  N1  N  0 1 Y N N N N N -56.036 15.617 -22.270 0.251  -1.474 0.077  N1  A1IIW 15 
A1IIW C9  C9  C  0 1 Y N N N N N -56.097 14.518 -21.471 0.842  -0.529 -0.690 C9  A1IIW 16 
A1IIW C10 C10 C  0 1 Y N N N N N -56.596 14.980 -20.293 2.151  -0.867 -0.764 C10 A1IIW 17 
A1IIW C11 C11 C  0 1 N N N N N N -56.903 14.270 -19.018 3.233  -0.127 -1.506 C11 A1IIW 18 
A1IIW N2  N2  N  0 1 N N N N N N -56.567 15.090 -17.868 3.922  0.782  -0.586 N2  A1IIW 19 
A1IIW C12 C12 C  0 1 N N N N N N -57.460 15.784 -17.197 5.179  0.590  -0.299 C12 A1IIW 20 
A1IIW N3  N3  N  0 1 N N N N N N -57.252 16.401 -16.039 5.893  1.392  0.548  N3  A1IIW 21 
A1IIW C13 C13 C  0 1 N N N N N N -58.513 16.779 -15.422 7.269  0.886  0.642  C13 A1IIW 22 
A1IIW C14 C14 C  0 1 N N N N N N -59.544 16.347 -16.454 7.290  -0.349 -0.278 C14 A1IIW 23 
A1IIW N4  N4  N  0 1 N N N N N N -58.716 15.947 -17.578 5.923  -0.438 -0.808 N4  A1IIW 24 
A1IIW N5  N5  N  0 1 Y N N N N N -56.803 16.320 -20.425 2.294  -1.988 -0.047 N5  A1IIW 25 
A1IIW N6  N6  N  0 1 Y N N N N N -56.457 16.707 -21.627 1.151  -2.318 0.442  N6  A1IIW 26 
A1IIW H1  H1  H  0 1 N N N N N N -56.073 11.442 -24.483 -0.534 2.701  -0.629 H1  A1IIW 27 
A1IIW H2  H2  H  0 1 N N N N N N -54.281 11.361 -24.390 -1.678 3.327  0.582  H2  A1IIW 28 
A1IIW H3  H3  H  0 1 N N N N N N -55.132 10.317 -26.271 -2.258 4.017  -1.629 H3  A1IIW 29 
A1IIW H4  H4  H  0 1 N N N N N N -53.736 15.776 -24.767 -2.463 -0.722 1.962  H4  A1IIW 30 
A1IIW H5  H5  H  0 1 N N N N N N -56.389 16.898 -28.216 -6.393 -0.885 -1.893 H5  A1IIW 31 
A1IIW H6  H6  H  0 1 N N N N N N -57.174 15.533 -29.081 -5.872 -1.963 -0.575 H6  A1IIW 32 
A1IIW H7  H7  H  0 1 N N N N N N -55.570 16.884 -23.866 -1.452 -2.552 0.659  H7  A1IIW 33 
A1IIW H8  H8  H  0 1 N N N N N N -57.961 15.806 -26.771 -4.080 -1.578 -2.294 H8  A1IIW 34 
A1IIW H9  H9  H  0 1 N N N N N N -57.179 14.216 -27.069 -4.106 0.153  -1.883 H9  A1IIW 35 
A1IIW H10 H10 H  0 1 N N N N N N -53.368 16.694 -22.658 -0.687 -0.565 3.552  H10 A1IIW 36 
A1IIW H11 H11 H  0 1 N N N N N N -57.513 15.470 -24.496 -1.804 -1.599 -1.623 H11 A1IIW 37 
A1IIW H12 H12 H  0 1 N N N N N N -54.817 13.611 -25.971 -2.990 1.194  0.375  H12 A1IIW 38 
A1IIW H13 H13 H  0 1 N N N N N N -54.157 13.341 -23.008 -0.031 0.894  1.065  H13 A1IIW 39 
A1IIW H14 H14 H  0 1 N N N N N N -52.067 13.808 -23.958 -1.206 2.587  2.278  H14 A1IIW 40 
A1IIW H15 H15 H  0 1 N N N N N N -55.813 13.505 -21.717 0.366  0.324  -1.152 H15 A1IIW 41 
A1IIW H16 H16 H  0 1 N N N N N N -57.977 14.033 -18.989 3.948  -0.841 -1.914 H16 A1IIW 42 
A1IIW H17 H17 H  0 1 N N N N N N -56.320 13.338 -18.977 2.789  0.447  -2.319 H17 A1IIW 43 
A1IIW H18 H18 H  0 1 N N N N N N -56.351 16.581 -15.645 5.546  2.170  1.013  H18 A1IIW 44 
A1IIW H19 H19 H  0 1 N N N N N N -58.558 17.864 -15.249 7.975  1.636  0.287  H19 A1IIW 45 
A1IIW H20 H20 H  0 1 N N N N N N -58.661 16.249 -14.470 7.501  0.601  1.668  H20 A1IIW 46 
A1IIW H21 H21 H  0 1 N N N N N N -60.208 17.181 -16.726 8.007  -0.208 -1.087 H21 A1IIW 47 
A1IIW H22 H22 H  0 1 N N N N N N -60.147 15.504 -16.085 7.534  -1.244 0.294  H22 A1IIW 48 
A1IIW H23 H23 H  0 1 N N N N N N -59.049 15.813 -18.511 5.601  -1.116 -1.423 H23 A1IIW 49 
# 
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 
A1IIW CL1 C5  SING N N 1  
A1IIW C5  C4  SING N N 2  
A1IIW C4  O3  SING N N 3  
A1IIW O1  C1  SING N N 4  
A1IIW O3  C3  SING N N 5  
A1IIW C1  C2  SING N N 6  
A1IIW C2  O2  SING N N 7  
A1IIW C2  C8  SING N N 8  
A1IIW C3  O2  SING N N 9  
A1IIW C3  C6  SING N N 10 
A1IIW O5  C8  SING N N 11 
A1IIW C8  C7  SING N N 12 
A1IIW C7  C6  SING N N 13 
A1IIW C7  O4  SING N N 14 
A1IIW C6  N1  SING N N 15 
A1IIW N1  N6  SING Y N 16 
A1IIW N1  C9  SING Y N 17 
A1IIW N6  N5  DOUB Y N 18 
A1IIW C9  C10 DOUB Y N 19 
A1IIW N5  C10 SING Y N 20 
A1IIW C10 C11 SING N N 21 
A1IIW C11 N2  SING N N 22 
A1IIW N2  C12 DOUB N N 23 
A1IIW N4  C12 SING N N 24 
A1IIW N4  C14 SING N N 25 
A1IIW C12 N3  SING N N 26 
A1IIW C14 C13 SING N N 27 
A1IIW N3  C13 SING N N 28 
A1IIW C1  H1  SING N N 29 
A1IIW C1  H2  SING N N 30 
A1IIW O1  H3  SING N N 31 
A1IIW C7  H4  SING N N 32 
A1IIW C5  H5  SING N N 33 
A1IIW C5  H6  SING N N 34 
A1IIW C6  H7  SING N N 35 
A1IIW C4  H8  SING N N 36 
A1IIW C4  H9  SING N N 37 
A1IIW O4  H10 SING N N 38 
A1IIW C3  H11 SING N N 39 
A1IIW C2  H12 SING N N 40 
A1IIW C8  H13 SING N N 41 
A1IIW O5  H14 SING N N 42 
A1IIW C9  H15 SING N N 43 
A1IIW C11 H16 SING N N 44 
A1IIW C11 H17 SING N N 45 
A1IIW N3  H18 SING N N 46 
A1IIW C13 H19 SING N N 47 
A1IIW C13 H20 SING N N 48 
A1IIW C14 H21 SING N N 49 
A1IIW C14 H22 SING N N 50 
A1IIW N4  H23 SING N N 51 
# 
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 
A1IIW InChI            InChI                1.06  "InChI=1S/C14H23ClN6O5/c15-1-4-25-13-10(12(24)11(23)9(7-22)26-13)21-6-8(19-20-21)5-18-14-16-2-3-17-14/h6,9-13,22-24H,1-5,7H2,(H2,16,17,18)/t9-,10+,11-,12-,13+/m1/s1" 
A1IIW InChIKey         InChI                1.06  SUTPIBBHKSRFDY-MLGHIDQZSA-N                                                                                                                                           
A1IIW SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1O[C@H](OCCCl)[C@H]([C@@H](O)[C@@H]1O)n2cc(CN=C3NCCN3)nn2"                                                                                                    
A1IIW SMILES           CACTVS               3.385 "OC[CH]1O[CH](OCCCl)[CH]([CH](O)[CH]1O)n2cc(CN=C3NCCN3)nn2"                                                                                                           
A1IIW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(nnn1[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OCCCl)CO)O)O)CN=C3NCCN3"                                                                                                    
A1IIW SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(nnn1C2C(C(C(OC2OCCCl)CO)O)O)CN=C3NCCN3"                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IIW 
_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        "(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(2-chloroethyloxy)-2-(hydroxymethyl)-5-[4-[(imidazolidin-2-ylideneamino)methyl]-1,2,3-triazol-1-yl]oxane-3,4-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IIW "Create component" 2024-07-24 PDBE 
A1IIW "Initial release"  2025-07-30 RCSB 
# 
