data_A1H50
# 
_chem_comp.id                                    A1H50 
_chem_comp.name                                  "[(2~{R},3~{S},4~{R},5~{S})-5-[(1-ethyl-1,2,3-triazol-4-yl)methoxy]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ethanesulfonate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H17 N3 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-11 
_chem_comp.pdbx_modified_date                    2024-10-11 
_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                        323.323 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H50 
_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        9EMK 
_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 
A1H50 O1   O1  O 0 1 N N N N N N 17.554 -39.900 15.415 -1.994 3.243  0.362  O1   A1H50 1  
A1H50 C2   C1  C 0 1 N N R N N N 16.351 -39.223 15.057 -0.810 2.510  0.680  C2   A1H50 2  
A1H50 C3   C2  C 0 1 N N S N N N 15.220 -39.649 15.990 -0.024 2.145  -0.603 C3   A1H50 3  
A1H50 C4   C3  C 0 1 N N R N N N 14.730 -40.883 15.265 0.449  0.699  -0.358 C4   A1H50 4  
A1H50 O5   O2  O 0 1 N N N N N N 14.660 -40.435 13.898 0.010  0.323  0.959  O5   A1H50 5  
A1H50 C6   C4  C 0 1 N N S N N N 15.802 -39.623 13.678 -1.162 1.113  1.254  C6   A1H50 6  
A1H50 O7   O3  O 0 1 N N N N N N 16.775 -40.304 12.946 -2.311 0.575  0.597  O7   A1H50 7  
A1H50 C8   C5  C 0 1 N N N N N N 16.373 -40.758 11.654 -2.774 -0.657 1.154  C8   A1H50 8  
A1H50 C9   C6  C 0 1 Y N N N N N 17.449 -40.412 10.692 -3.982 -1.131 0.388  C9   A1H50 9  
A1H50 C10  C7  C 0 1 Y N N N N N 18.706 -40.928 10.552 -4.566 -0.515 -0.667 C10  A1H50 10 
A1H50 N11  N1  N 0 1 Y N N N N N 19.300 -40.153 9.623  -5.610 -1.296 -1.028 N11  A1H50 11 
A1H50 N12  N2  N 0 1 Y N N N N N 18.460 -39.197 9.193  -5.647 -2.312 -0.239 N12  A1H50 12 
A1H50 N13  N3  N 0 1 Y N N N N N 17.331 -39.356 9.845  -4.686 -2.247 0.613  N13  A1H50 13 
A1H50 C17  C10 C 0 1 N N N N N N 13.390 -41.400 15.703 1.976  0.632  -0.436 C17  A1H50 14 
A1H50 O18  O4  O 0 1 N N N N N N 12.773 -42.018 14.535 2.399  -0.729 -0.324 O18  A1H50 15 
A1H50 S19  S1  S 0 1 N N N N N N 12.152 -43.454 14.667 3.908  -0.915 -0.389 S19  A1H50 16 
A1H50 O20  O5  O 0 1 N N N N N N 11.767 -43.644 16.034 4.327  -0.023 -1.412 O20  A1H50 17 
A1H50 C21  C11 C 0 1 N N N N N N 13.532 -44.463 14.223 4.504  -0.354 1.230  C21  A1H50 18 
A1H50 C22  C12 C 0 1 N N N N N N 13.077 -45.795 13.638 6.026  -0.493 1.289  C22  A1H50 19 
A1H50 O26  O6  O 0 1 N N N N N N 11.137 -43.590 13.682 4.082  -2.319 -0.525 O26  A1H50 20 
A1H50 O27  O7  O 0 1 N N N N N N 15.598 -39.928 17.337 -0.879 2.204  -1.746 O27  A1H50 21 
A1H50 H1   H1  H 0 1 N N N N N N 17.838 -39.609 16.273 -2.520 3.495  1.134  H1   A1H50 22 
A1H50 H2   H2  H 0 1 N N N N N N 16.479 -38.131 15.102 -0.183 3.069  1.375  H2   A1H50 23 
A1H50 H3   H3  H 0 1 N N N N N N 14.432 -38.882 15.967 0.829  2.812  -0.730 H3   A1H50 24 
A1H50 H4   H4  H 0 1 N N N N N N 15.479 -41.682 15.365 0.010  0.034  -1.101 H4   A1H50 25 
A1H50 H6   H5  H 0 1 N N N N N N 15.507 -38.705 13.149 -1.325 1.170  2.330  H6   A1H50 26 
A1H50 H8B  H6  H 0 1 N N N N N N 15.436 -40.264 11.359 -1.985 -1.406 1.087  H8B  A1H50 27 
A1H50 H8A  H7  H 0 1 N N N N N N 16.223 -41.848 11.671 -3.043 -0.505 2.199  H8A  A1H50 28 
A1H50 H10  H8  H 0 1 N N N N N N 19.131 -41.773 11.073 -4.260 0.413  -1.127 H10  A1H50 29 
A1H50 H17B H14 H 0 0 N N N N N N 12.765 -40.571 16.067 2.309  1.038  -1.391 H17B A1H50 30 
A1H50 H17A H15 H 0 0 N N N N N N 13.515 -42.144 16.503 2.408  1.215  0.378  H17A A1H50 31 
A1H50 H21B H16 H 0 0 N N N N N N 14.140 -44.654 15.120 4.229  0.691  1.375  H21B A1H50 32 
A1H50 H21A H17 H 0 0 N N N N N N 14.139 -43.932 13.475 4.052  -0.961 2.014  H21A A1H50 33 
A1H50 H9   H18 H 0 1 N N N N N N 13.957 -46.399 13.372 6.301  -1.538 1.143  H9   A1H50 34 
A1H50 H11  H19 H 0 1 N N N N N N 12.473 -46.335 14.382 6.478  0.114  0.505  H11  A1H50 35 
A1H50 H12  H20 H 0 1 N N N N N N 12.472 -45.612 12.738 6.385  -0.156 2.261  H12  A1H50 36 
A1H50 H27  H21 H 0 1 N N N N N N 14.830 -40.183 17.835 -1.253 3.080  -1.913 H27  A1H50 37 
A1H50 H5   H22 H 0 1 N N N N N N 20.238 -40.273 9.298  -6.226 -1.120 -1.757 H5   A1H50 38 
# 
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 
A1H50 N12 N11  SING Y N 1  
A1H50 N12 N13  DOUB Y N 2  
A1H50 N11 C10  SING Y N 3  
A1H50 N13 C9   SING Y N 4  
A1H50 C10 C9   DOUB Y N 5  
A1H50 C9  C8   SING N N 6  
A1H50 C8  O7   SING N N 7  
A1H50 O7  C6   SING N N 8  
A1H50 C22 C21  SING N N 9  
A1H50 C6  O5   SING N N 10 
A1H50 C6  C2   SING N N 11 
A1H50 O26 S19  DOUB N N 12 
A1H50 O5  C4   SING N N 13 
A1H50 C21 S19  SING N N 14 
A1H50 O18 S19  SING N N 15 
A1H50 O18 C17  SING N N 16 
A1H50 S19 O20  DOUB N N 17 
A1H50 C2  O1   SING N N 18 
A1H50 C2  C3   SING N N 19 
A1H50 C4  C17  SING N N 20 
A1H50 C4  C3   SING N N 21 
A1H50 C3  O27  SING N N 22 
A1H50 O1  H1   SING N N 23 
A1H50 C2  H2   SING N N 24 
A1H50 C3  H3   SING N N 25 
A1H50 C4  H4   SING N N 26 
A1H50 C6  H6   SING N N 27 
A1H50 C8  H8B  SING N N 28 
A1H50 C8  H8A  SING N N 29 
A1H50 C10 H10  SING N N 30 
A1H50 C17 H17B SING N N 31 
A1H50 C17 H17A SING N N 32 
A1H50 C21 H21B SING N N 33 
A1H50 C21 H21A SING N N 34 
A1H50 C22 H9   SING N N 35 
A1H50 C22 H11  SING N N 36 
A1H50 C22 H12  SING N N 37 
A1H50 O27 H27  SING N N 38 
A1H50 N11 H5   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 
A1H50 InChI            InChI                1.06  "InChI=1S/C10H17N3O7S/c1-2-21(16,17)19-5-7-8(14)9(15)10(20-7)18-4-6-3-11-13-12-6/h3,7-10,14-15H,2,4-5H2,1H3,(H,11,12,13)/t7-,8-,9-,10+/m1/s1" 
A1H50 InChIKey         InChI                1.06  MKGDPUOOZXDTHC-KYXWUPHJSA-N                                                                                                                   
A1H50 SMILES_CANONICAL CACTVS               3.385 "CC[S](=O)(=O)OC[C@H]1O[C@H](OCc2c[nH]nn2)[C@H](O)[C@@H]1O"                                                                                   
A1H50 SMILES           CACTVS               3.385 "CC[S](=O)(=O)OC[CH]1O[CH](OCc2c[nH]nn2)[CH](O)[CH]1O"                                                                                        
A1H50 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@H](O1)OCc2c[nH]nn2)O)O"                                                                                   
A1H50 SMILES           "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)OCC1C(C(C(O1)OCc2c[nH]nn2)O)O"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1H50 
_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})-3,4-bis(oxidanyl)-5-(1~{H}-1,2,3-triazol-4-ylmethoxy)oxolan-2-yl]methyl ethanesulfonate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H50 "Create component"   2024-03-11 PDBE 
A1H50 "Other modification" 2024-09-24 PDBE 
A1H50 "Modify PCM"         2024-10-07 PDBE 
A1H50 "Initial release"    2024-10-16 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 A1H50 CYS None Crosslinker "Amino-acid side chain" "Any position" C22 SG ? ? 
2 A1H50 ABA None Crosslinker "Amino-acid side chain" "Any position" N11 CG ? ? 
# 
