data_A1H29
# 
_chem_comp.id                                    A1H29 
_chem_comp.name                                  "(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[2-(1~{H}-1,2,3-triazol-4-yl)ethylsulfanylmethyl]oxolane-3,4-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 N8 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-01 
_chem_comp.pdbx_modified_date                    2024-02-09 
_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                        378.410 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H29 
_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        8RVB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H29 C1   C1  C 0 1 N N S N N N 53.898 -66.793 -29.562 -1.942 1.942  0.719  C1   A1H29 1  
A1H29 C11  C2  C 0 1 Y N N N N N 51.123 -64.607 -28.872 -4.093 -0.376 -0.263 C11  A1H29 2  
A1H29 C12  C3  C 0 1 Y N N N N N 50.308 -63.947 -29.799 -4.525 -1.597 0.283  C12  A1H29 3  
A1H29 C14  C4  C 0 1 Y N N N N N 52.261 -64.380 -30.720 -2.409 -1.411 0.715  C14  A1H29 4  
A1H29 C16  C5  C 0 1 Y N N N N N 49.394 -64.503 -27.306 -6.228 0.027  -1.010 C16  A1H29 5  
A1H29 C18  C6  C 0 1 Y N N N N N 49.009 -63.573 -29.431 -5.878 -1.948 0.132  C18  A1H29 6  
A1H29 C2   C7  C 0 1 N N R N N N 55.345 -66.969 -29.103 -0.491 2.462  0.825  C2   A1H29 7  
A1H29 C20  C8  C 0 1 N N N N N N 58.618 -65.728 -27.175 4.234  0.094  -0.069 C20  A1H29 8  
A1H29 C21  C9  C 0 1 N N N N N N 59.816 -66.558 -26.733 5.167  -0.666 -1.015 C21  A1H29 9  
A1H29 C22  C10 C 0 1 Y N N N N N 60.168 -66.272 -25.294 6.491  -0.900 -0.334 C22  A1H29 10 
A1H29 C26  C11 C 0 1 Y N N N N N 59.556 -65.302 -24.512 7.109  -2.090 -0.153 C26  A1H29 11 
A1H29 C3   C12 C 0 1 N N S N N N 55.746 -65.589 -28.568 0.295  1.590  -0.179 C3   A1H29 12 
A1H29 C5   C13 C 0 1 N N R N N N 53.441 -65.556 -28.802 -1.861 0.817  -0.336 C5   A1H29 13 
A1H29 C9   C14 C 0 1 N N N N N N 56.986 -64.985 -29.247 1.688  1.273  0.367  C9   A1H29 14 
A1H29 N13  N1  N 0 1 Y N N N N N 51.034 -63.814 -30.935 -3.449 -2.178 0.864  N13  A1H29 15 
A1H29 N15  N2  N 0 1 Y N N N N N 50.651 -64.881 -27.621 -4.971 0.398  -0.892 N15  A1H29 16 
A1H29 N17  N3  N 0 1 Y N N N N N 48.583 -63.870 -28.181 -6.681 -1.112 -0.517 N17  A1H29 17 
A1H29 N19  N4  N 0 1 N N N N N N 48.171 -62.929 -30.297 -6.361 -3.138 0.647  N19  A1H29 18 
A1H29 N23  N5  N 0 1 Y N N N N N 61.149 -66.898 -24.568 7.288  0.029  0.205  N23  A1H29 19 
A1H29 N24  N6  N 0 1 Y N N N N N 61.151 -66.301 -23.291 8.330  -0.549 0.692  N24  A1H29 20 
A1H29 N25  N7  N 0 1 Y N N N N N 60.140 -65.320 -23.285 8.263  -1.819 0.500  N25  A1H29 21 
A1H29 N8   N8  N 0 1 Y N N N N N 52.304 -64.860 -29.463 -2.754 -0.287 0.026  N8   A1H29 22 
A1H29 O4   O1  O 0 1 N N N N N N 54.608 -64.734 -28.751 -0.485 0.381  -0.306 O4   A1H29 23 
A1H29 O6   O2  O 0 1 N N N N N N 55.463 -67.926 -28.031 -0.424 3.839  0.451  O6   A1H29 24 
A1H29 O7   O3  O 0 1 N N N N N N 53.055 -67.935 -29.302 -2.816 2.982  0.276  O7   A1H29 25 
A1H29 S10  S1  S 0 1 N N N N N N 58.443 -65.944 -28.920 2.640  0.375  -0.889 S10  A1H29 26 
A1H29 H1   H1  H 0 1 N N N N N N 53.896 -66.566 -30.638 -2.276 1.543  1.677  H1   A1H29 27 
A1H29 H4   H2  H 0 1 N N N N N N 53.064 -64.433 -31.441 -1.417 -1.633 1.082  H4   A1H29 28 
A1H29 H16  H4  H 0 1 N N N N N N 49.022 -64.715 -26.315 -6.915 0.677  -1.531 H16  A1H29 29 
A1H29 H2   H5  H 0 1 N N N N N N 55.982 -67.242 -29.957 -0.108 2.323  1.836  H2   A1H29 30 
A1H29 H202 H6  H 0 0 N N N N N N 58.789 -64.667 -26.943 4.078  -0.493 0.836  H202 A1H29 31 
A1H29 H201 H7  H 0 0 N N N N N N 57.710 -66.074 -26.660 4.683  1.052  0.191  H201 A1H29 32 
A1H29 H211 H8  H 0 0 N N N N N N 59.573 -67.626 -26.839 4.718  -1.625 -1.275 H211 A1H29 33 
A1H29 H212 H9  H 0 0 N N N N N N 60.679 -66.313 -27.370 5.322  -0.080 -1.921 H212 A1H29 34 
A1H29 H26  H10 H 0 1 N N N N N N 58.756 -64.647 -24.824 6.753  -3.060 -0.466 H26  A1H29 35 
A1H29 H3   H11 H 0 1 N N N N N N 55.960 -65.688 -27.493 0.371  2.095  -1.142 H3   A1H29 36 
A1H29 H5   H12 H 0 1 N N N N N N 53.143 -65.854 -27.786 -2.115 1.204  -1.323 H5   A1H29 37 
A1H29 H91  H13 H 0 1 N N N N N N 56.817 -64.952 -30.333 2.201  2.202  0.617  H91  A1H29 38 
A1H29 H92  H14 H 0 1 N N N N N N 57.139 -63.964 -28.868 1.596  0.657  1.262  H92  A1H29 39 
A1H29 H191 H16 H 0 0 N N N N N N 47.295 -62.756 -29.847 -5.765 -3.740 1.119  H191 A1H29 40 
A1H29 H192 H17 H 0 0 N N N N N N 48.581 -62.060 -30.573 -7.297 -3.370 0.537  H192 A1H29 41 
A1H29 HO6  H19 H 0 1 N N N N N N 56.375 -68.006 -27.776 -0.949 4.426  1.013  HO6  A1H29 42 
A1H29 HO7  H20 H 0 1 N N N N N N 53.374 -68.683 -29.794 -2.903 3.715  0.901  HO7  A1H29 43 
A1H29 H6   H18 H 0 1 N N N N N N 59.894 -64.737 -22.511 8.928  -2.471 0.773  H6   A1H29 44 
# 
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 
A1H29 O7  C1   SING N N 1  
A1H29 C1  C5   SING N N 2  
A1H29 C1  C2   SING N N 3  
A1H29 N8  C5   SING N N 4  
A1H29 C5  O4   SING N N 5  
A1H29 N8  C14  SING Y N 6  
A1H29 C11 N8   SING Y N 7  
A1H29 C14 N13  DOUB Y N 8  
A1H29 N13 C12  SING Y N 9  
A1H29 C11 N15  DOUB Y N 10 
A1H29 C12 C11  SING Y N 11 
A1H29 N15 C16  SING Y N 12 
A1H29 C16 N17  DOUB Y N 13 
A1H29 N17 C18  SING Y N 14 
A1H29 N19 C18  SING N N 15 
A1H29 C18 C12  DOUB Y N 16 
A1H29 O4  C3   SING N N 17 
A1H29 C3  C2   SING N N 18 
A1H29 C9  C3   SING N N 19 
A1H29 C2  O6   SING N N 20 
A1H29 S10 C9   SING N N 21 
A1H29 C20 S10  SING N N 22 
A1H29 C21 C20  SING N N 23 
A1H29 C22 C21  SING N N 24 
A1H29 C22 C26  DOUB Y N 25 
A1H29 N23 C22  SING Y N 26 
A1H29 C26 N25  SING Y N 27 
A1H29 N25 N24  SING Y N 28 
A1H29 N24 N23  DOUB Y N 29 
A1H29 C1  H1   SING N N 30 
A1H29 C14 H4   SING N N 31 
A1H29 C16 H16  SING N N 32 
A1H29 C2  H2   SING N N 33 
A1H29 C20 H202 SING N N 34 
A1H29 C20 H201 SING N N 35 
A1H29 C21 H211 SING N N 36 
A1H29 C21 H212 SING N N 37 
A1H29 C26 H26  SING N N 38 
A1H29 C3  H3   SING N N 39 
A1H29 C5  H5   SING N N 40 
A1H29 C9  H91  SING N N 41 
A1H29 C9  H92  SING N N 42 
A1H29 N19 H191 SING N N 43 
A1H29 N19 H192 SING N N 44 
A1H29 O6  HO6  SING N N 45 
A1H29 O7  HO7  SING N N 46 
A1H29 N25 H6   SING N N 47 
# 
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 
A1H29 InChI            InChI                1.06  "InChI=1S/C14H18N8O3S/c15-12-9-13(17-5-16-12)22(6-18-9)14-11(24)10(23)8(25-14)4-26-2-1-7-3-19-21-20-7/h3,5-6,8,10-11,14,23-24H,1-2,4H2,(H2,15,16,17)(H,19,20,21)" 
A1H29 InChIKey         InChI                1.06  WYIUJTAPUMGPDU-UHFFFAOYSA-N                                                                                                                                       
A1H29 SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCc4c[nH]nn4)[C@H](O)[C@@H]3O"                                                                                                   
A1H29 SMILES           CACTVS               3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCc4c[nH]nn4)[CH](O)[CH]3O"                                                                                                         
A1H29 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(nn[nH]1)CCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O"                                                                                                 
A1H29 SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(nn[nH]1)CCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O"                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1H29 
_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~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[2-(1~{H}-1,2,3-triazol-4-yl)ethylsulfanylmethyl]oxolane-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 
A1H29 "Create component" 2024-02-01 PDBE 
A1H29 "Initial release"  2024-02-14 RCSB 
# 
