data_A1EIV
# 
_chem_comp.id                                    A1EIV 
_chem_comp.name                                  "[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(3-sulfanylpyridin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H15 N O7 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-12-31 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        324.267 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EIV 
_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        9L2D 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EIV C15 C1  C 0 1 Y N N N N N 220.777 197.147 170.818 -1.965 -0.982 1.095  C15 A1EIV 1  
A1EIV C17 C2  C 0 1 Y N N N N N 222.066 195.658 172.219 -4.184 -1.855 0.965  C17 A1EIV 2  
A1EIV C20 C3  C 0 1 Y N N N N N 223.133 197.396 170.967 -3.377 -0.162 -0.531 C20 A1EIV 3  
A1EIV O01 O1  O 0 1 N N N N N N 220.826 200.285 166.549 0.743  3.553  0.058  O01 A1EIV 4  
A1EIV C02 C4  C 0 1 N N S N N N 220.561 199.333 167.508 0.455  2.260  0.596  C02 A1EIV 5  
A1EIV C03 C5  C 0 1 N N R N N N 221.889 198.669 168.016 -1.059 1.964  0.514  C03 A1EIV 6  
A1EIV O04 O2  O 0 1 N N N N N N 223.031 199.277 167.519 -1.753 3.064  -0.078 O04 A1EIV 7  
A1EIV C05 C6  C 0 1 N N R N N N 221.886 198.982 169.506 -1.148 0.717  -0.393 C05 A1EIV 8  
A1EIV O06 O3  O 0 1 N N N N N N 220.605 199.515 169.848 0.141  0.078  -0.270 O06 A1EIV 9  
A1EIV C07 C7  C 0 1 N N R N N N 219.914 199.979 168.719 1.102  1.157  -0.270 C07 A1EIV 10 
A1EIV C08 C8  C 0 1 N N N N N N 218.389 199.630 168.880 2.421  0.696  0.352  C08 A1EIV 11 
A1EIV O09 O4  O 0 1 N N N N N N 218.272 198.406 169.361 3.059  -0.239 -0.522 O09 A1EIV 12 
A1EIV P10 P1  P 0 1 N N N N N N 216.914 197.331 168.812 4.472  -0.932 -0.184 P10 A1EIV 13 
A1EIV O11 O5  O 0 1 N N N N N N 215.984 198.328 168.187 4.311  -1.876 1.110  O11 A1EIV 14 
A1EIV O12 O6  O 0 1 N N N N N N 216.463 196.772 170.133 4.948  -1.819 -1.440 O12 A1EIV 15 
A1EIV O13 O7  O 0 1 N N N N N N 217.570 196.354 167.862 5.481  0.115  0.092  O13 A1EIV 16 
A1EIV N14 N1  N 1 1 Y N N N N N 221.921 197.814 170.455 -2.208 -0.180 0.076  N14 A1EIV 17 
A1EIV C16 C9  C 0 1 Y N N N N N 220.843 196.078 171.694 -2.938 -1.843 1.569  C16 A1EIV 18 
A1EIV C18 C10 C 0 1 Y N N N N N 223.235 196.323 171.857 -4.409 -0.991 -0.105 C18 A1EIV 19 
A1EIV S19 S1  S 0 1 N N N N N N 224.829 195.863 172.466 -5.977 -0.949 -0.906 S19 A1EIV 20 
A1EIV H1  H1  H 0 1 N N N N N N 219.823 197.458 170.419 -0.992 -0.969 1.562  H1  A1EIV 21 
A1EIV H2  H2  H 0 1 N N N N N N 222.106 194.822 172.902 -4.962 -2.517 1.314  H2  A1EIV 22 
A1EIV H3  H3  H 0 1 N N N N N N 224.032 197.915 170.670 -3.540 0.511  -1.359 H3  A1EIV 23 
A1EIV H4  H4  H 0 1 N N N N N N 220.011 200.674 166.255 0.312  4.279  0.528  H4  A1EIV 24 
A1EIV H5  H5  H 0 1 N N N N N N 219.900 198.545 167.119 0.803  2.191  1.627  H5  A1EIV 25 
A1EIV H6  H6  H 0 1 N N N N N N 221.865 197.583 167.841 -1.460 1.746  1.504  H6  A1EIV 26 
A1EIV H7  H7  H 0 1 N N N N N N 223.800 198.834 167.859 -1.679 3.890  0.420  H7  A1EIV 27 
A1EIV H8  H8  H 0 1 N N N N N N 222.693 199.691 169.744 -1.329 1.011  -1.427 H8  A1EIV 28 
A1EIV H9  H9  H 0 1 N N N N N N 220.009 201.071 168.632 1.268  1.520  -1.285 H9  A1EIV 29 
A1EIV H10 H10 H 0 1 N N N N N N 217.919 200.344 169.573 3.073  1.556  0.501  H10 A1EIV 30 
A1EIV H11 H11 H 0 1 N N N N N N 217.893 199.689 167.900 2.223  0.219  1.312  H11 A1EIV 31 
A1EIV H12 H12 H 0 1 N N N N N N 215.950 198.185 167.249 3.664  -2.586 1.001  H12 A1EIV 32 
A1EIV H13 H13 H 0 1 N N N N N N 216.669 195.845 170.172 5.795  -2.267 -1.306 H13 A1EIV 33 
A1EIV H14 H14 H 0 1 N N N N N N 219.937 195.562 171.975 -2.727 -2.499 2.401  H14 A1EIV 34 
A1EIV H15 H15 H 0 1 N N N N N N 224.543 194.860 173.242 -5.846 -1.871 -1.878 H15 A1EIV 35 
# 
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 
A1EIV O01 C02 SING N N 1  
A1EIV C02 C03 SING N N 2  
A1EIV C02 C07 SING N N 3  
A1EIV O04 C03 SING N N 4  
A1EIV O13 P10 DOUB N N 5  
A1EIV C03 C05 SING N N 6  
A1EIV O11 P10 SING N N 7  
A1EIV C07 C08 SING N N 8  
A1EIV C07 O06 SING N N 9  
A1EIV P10 O09 SING N N 10 
A1EIV P10 O12 SING N N 11 
A1EIV C08 O09 SING N N 12 
A1EIV C05 O06 SING N N 13 
A1EIV C05 N14 SING N N 14 
A1EIV N14 C15 DOUB Y N 15 
A1EIV N14 C20 SING Y N 16 
A1EIV C15 C16 SING Y N 17 
A1EIV C20 C18 DOUB Y N 18 
A1EIV C16 C17 DOUB Y N 19 
A1EIV C18 C17 SING Y N 20 
A1EIV C18 S19 SING N N 21 
A1EIV C15 H1  SING N N 22 
A1EIV C17 H2  SING N N 23 
A1EIV C20 H3  SING N N 24 
A1EIV O01 H4  SING N N 25 
A1EIV C02 H5  SING N N 26 
A1EIV C03 H6  SING N N 27 
A1EIV O04 H7  SING N N 28 
A1EIV C05 H8  SING N N 29 
A1EIV C07 H9  SING N N 30 
A1EIV C08 H10 SING N N 31 
A1EIV C08 H11 SING N N 32 
A1EIV O11 H12 SING N N 33 
A1EIV O12 H13 SING N N 34 
A1EIV C16 H14 SING N N 35 
A1EIV S19 H15 SING N N 36 
# 
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 
A1EIV InChI            InChI                1.06  "InChI=1S/C10H14NO7PS/c12-8-7(5-17-19(14,15)16)18-10(9(8)13)11-3-1-2-6(20)4-11/h1-4,7-10,12-13H,5H2,(H2-,14,15,16,20)/p+1/t7-,8-,9-,10-/m1/s1" 
A1EIV InChIKey         InChI                1.06  VITCWSBGSROZMF-ZYUZMQFOSA-O                                                                                                                    
A1EIV SMILES_CANONICAL CACTVS               3.385 "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)[n+]2cccc(S)c2"                                                                                  
A1EIV SMILES           CACTVS               3.385 "O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)[n+]2cccc(S)c2"                                                                                         
A1EIV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)S"                                                                                 
A1EIV SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)O)O)O)S"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1EIV 
_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~{R})-3,4-bis(oxidanyl)-5-(3-sulfanylpyridin-1-ium-1-yl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EIV "Create component" 2024-12-31 PDBC 
A1EIV "Initial release"  2025-03-12 RCSB 
# 
