data_A1IVB
# 
_chem_comp.id                                    A1IVB 
_chem_comp.name                                  "[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-8-butylsulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H22 N5 O7 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-28 
_chem_comp.pdbx_modified_date                    2025-05-23 
_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                        435.393 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IVB 
_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        9HJ4 
_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 
A1IVB N1  N1  N 0 1 Y N N N N N 14.261 15.288 34.046 3.835  2.033  0.805  N1  A1IVB 1  
A1IVB N3  N2  N 0 1 N N N N N N 13.513 18.419 31.412 5.666  -1.618 1.163  N3  A1IVB 2  
A1IVB C4  C1  C 0 1 Y N N N N N 13.109 15.964 34.057 3.110  0.959  0.509  C4  A1IVB 3  
A1IVB C5  C2  C 0 1 Y N N N N N 15.076 15.742 33.091 5.086  1.911  1.195  C5  A1IVB 4  
A1IVB C6  C3  C 0 1 Y N N N N N 13.693 17.393 32.248 5.034  -0.391 1.038  C6  A1IVB 5  
A1IVB C7  C4  C 0 1 Y N N N N N 12.753 17.003 33.220 3.696  -0.312 0.618  C7  A1IVB 6  
A1IVB C8  C5  C 0 1 Y N N N N N 11.114 16.726 34.521 1.645  -0.601 -0.052 C8  A1IVB 7  
A1IVB C10 C6  C 0 1 N N N N N N 9.395  19.650 35.301 -0.488 -4.015 -0.937 C10 A1IVB 8  
A1IVB C13 C7  C 0 1 N N R N N N 12.435 15.338 37.349 0.529  1.906  -1.690 C13 A1IVB 9  
A1IVB N   N3  N 0 1 Y N N N N N 12.030 15.779 34.901 1.817  0.750  0.086  N   A1IVB 10 
A1IVB C   C8  C 0 1 N N S N N N 11.132 15.345 38.144 -0.901 2.499  -1.708 C   A1IVB 11 
A1IVB O   O1  O 0 1 N N N N N N 11.369 15.102 39.524 -0.853 3.915  -1.890 O   A1IVB 12 
A1IVB C1  C9  C 0 1 N N R N N N 10.386 14.175 37.535 -1.471 2.152  -0.319 C1  A1IVB 13 
A1IVB C11 C10 C 0 1 N N N N N N 9.017  20.920 34.561 -0.048 -5.480 -0.887 C11 A1IVB 14 
A1IVB C12 C11 C 0 1 N N N N N N 8.396  21.965 35.444 -1.213 -6.377 -1.311 C12 A1IVB 15 
A1IVB C2  C12 C 0 1 N N N N N N 8.898  14.168 37.774 -2.742 1.314  -0.472 C2  A1IVB 16 
A1IVB C3  C13 C 0 1 N N R N N N 11.989 14.801 35.980 0.811  1.783  -0.170 C3  A1IVB 17 
A1IVB C9  C14 C 0 1 N N N N N N 8.956  18.406 34.551 0.676  -3.118 -0.513 C9  A1IVB 18 
A1IVB N2  N4  N 0 1 Y N N N N N 14.862 16.720 32.206 5.680  0.737  1.313  N2  A1IVB 19 
A1IVB N4  N5  N 0 1 Y N N N N N 11.499 17.484 33.533 2.755  -1.222 0.263  N4  A1IVB 20 
A1IVB O1  O2  O 0 1 N N N N N N 8.368  12.961 37.207 -3.327 1.097  0.813  O1  A1IVB 21 
A1IVB O2  O3  O 0 1 N N N N N N 5.951  12.980 37.937 -4.972 0.100  2.605  O2  A1IVB 22 
A1IVB O3  O4  O 0 1 N N N N N N 7.651  11.956 39.440 -5.909 1.018  0.327  O3  A1IVB 23 
A1IVB O4  O5  O 0 1 N N N N N N 7.157  10.852 37.242 -4.525 -1.091 0.424  O4  A1IVB 24 
A1IVB O5  O6  O 0 1 N N N N N N 10.677 14.289 36.129 -0.467 1.395  0.378  O5  A1IVB 25 
A1IVB O6  O7  O 0 1 N N N N N N 13.380 14.425 37.898 1.459  2.798  -2.309 O6  A1IVB 26 
A1IVB P   P1  P 0 1 N N N N N N 7.213  12.155 38.010 -4.680 0.251  1.029  P   A1IVB 27 
A1IVB S   S1  S 0 1 N N N N N N 9.568  16.872 35.302 0.156  -1.385 -0.572 S   A1IVB 28 
A1IVB H8  H1  H 0 1 N N N N N N 14.329 18.536 30.847 5.184  -2.435 0.960  H8  A1IVB 29 
A1IVB H9  H2  H 0 1 N N N N N N 12.724 18.236 30.825 6.590  -1.660 1.454  H9  A1IVB 30 
A1IVB H7  H3  H 0 1 N N N N N N 16.037 15.253 33.025 5.648  2.803  1.428  H7  A1IVB 31 
A1IVB H13 H4  H 0 1 N N N N N N 8.913  19.658 36.290 -0.791 -3.761 -1.953 H13 A1IVB 32 
A1IVB H12 H5  H 0 1 N N N N N N 10.488 19.623 35.426 -1.328 -3.865 -0.259 H12 A1IVB 33 
A1IVB H3  H6  H 0 1 N N N N N N 12.841 16.356 37.254 0.551  0.928  -2.171 H3  A1IVB 34 
A1IVB H   H7  H 0 1 N N N N N N 10.584 16.284 37.977 -1.496 2.034  -2.493 H   A1IVB 35 
A1IVB H4  H8  H 0 1 N N N N N N 10.544 15.112 39.994 -0.449 4.192  -2.724 H4  A1IVB 36 
A1IVB H1  H9  H 0 1 N N N N N N 10.813 13.241 37.928 -1.694 3.068  0.229  H1  A1IVB 37 
A1IVB H14 H10 H 0 1 N N N N N N 9.926  21.342 34.107 0.792  -5.630 -1.565 H14 A1IVB 38 
A1IVB H15 H11 H 0 1 N N N N N N 8.298  20.661 33.769 0.255  -5.734 0.129  H15 A1IVB 39 
A1IVB H16 H12 H 0 1 N N N N N N 8.149  22.853 34.844 -0.899 -7.420 -1.276 H16 A1IVB 40 
A1IVB H17 H13 H 0 1 N N N N N N 7.479  21.563 35.898 -2.053 -6.227 -0.633 H17 A1IVB 41 
A1IVB H18 H14 H 0 1 N N N N N N 9.106  22.244 36.237 -1.516 -6.123 -2.327 H18 A1IVB 42 
A1IVB H5  H15 H 0 1 N N N N N N 8.437  15.042 37.291 -3.451 1.843  -1.109 H5  A1IVB 43 
A1IVB H6  H16 H 0 1 N N N N N N 8.692  14.196 38.854 -2.492 0.355  -0.925 H6  A1IVB 44 
A1IVB H2  H17 H 0 1 N N N N N N 12.664 13.973 35.719 1.131  2.740  0.242  H2  A1IVB 45 
A1IVB H10 H18 H 0 1 N N N N N N 7.857  18.375 34.537 0.979  -3.372 0.503  H10 A1IVB 46 
A1IVB H11 H19 H 0 1 N N N N N N 9.334  18.467 33.520 1.517  -3.268 -1.191 H11 A1IVB 47 
A1IVB H20 H20 H 0 1 N N N N N N 5.308  12.529 37.402 -5.775 -0.400 2.810  H20 A1IVB 48 
A1IVB H21 H21 H 0 1 N N N N N N 7.813  11.033 39.596 -6.069 1.906  0.674  H21 A1IVB 49 
A1IVB H19 H22 H 0 1 N N N N N N 13.669 14.740 38.747 1.270  2.977  -3.241 H19 A1IVB 50 
# 
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 
A1IVB N3  C6  SING N N 1  
A1IVB N2  C6  DOUB Y N 2  
A1IVB N2  C5  SING Y N 3  
A1IVB C6  C7  SING Y N 4  
A1IVB C5  N1  DOUB Y N 5  
A1IVB C7  N4  SING Y N 6  
A1IVB C7  C4  DOUB Y N 7  
A1IVB N4  C8  DOUB Y N 8  
A1IVB N1  C4  SING Y N 9  
A1IVB C4  N   SING Y N 10 
A1IVB C8  N   SING Y N 11 
A1IVB C8  S   SING N N 12 
A1IVB C9  C10 SING N N 13 
A1IVB C9  S   SING N N 14 
A1IVB C11 C10 SING N N 15 
A1IVB C11 C12 SING N N 16 
A1IVB N   C3  SING N N 17 
A1IVB C3  O5  SING N N 18 
A1IVB C3  C13 SING N N 19 
A1IVB O5  C1  SING N N 20 
A1IVB O1  C2  SING N N 21 
A1IVB O1  P   SING N N 22 
A1IVB O4  P   DOUB N N 23 
A1IVB C13 O6  SING N N 24 
A1IVB C13 C   SING N N 25 
A1IVB C1  C2  SING N N 26 
A1IVB C1  C   SING N N 27 
A1IVB O2  P   SING N N 28 
A1IVB P   O3  SING N N 29 
A1IVB C   O   SING N N 30 
A1IVB N3  H8  SING N N 31 
A1IVB N3  H9  SING N N 32 
A1IVB C5  H7  SING N N 33 
A1IVB C10 H13 SING N N 34 
A1IVB C10 H12 SING N N 35 
A1IVB C13 H3  SING N N 36 
A1IVB C   H   SING N N 37 
A1IVB O   H4  SING N N 38 
A1IVB C1  H1  SING N N 39 
A1IVB C11 H14 SING N N 40 
A1IVB C11 H15 SING N N 41 
A1IVB C12 H16 SING N N 42 
A1IVB C12 H17 SING N N 43 
A1IVB C12 H18 SING N N 44 
A1IVB C2  H5  SING N N 45 
A1IVB C2  H6  SING N N 46 
A1IVB C3  H2  SING N N 47 
A1IVB C9  H10 SING N N 48 
A1IVB C9  H11 SING N N 49 
A1IVB O2  H20 SING N N 50 
A1IVB O3  H21 SING N N 51 
A1IVB O6  H19 SING N N 52 
# 
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 
A1IVB InChI            InChI                1.06  "InChI=1S/C14H22N5O7PS/c1-2-3-4-28-14-18-8-11(15)16-6-17-12(8)19(14)13-10(21)9(20)7(26-13)5-25-27(22,23)24/h6-7,9-10,13,20-21H,2-5H2,1H3,(H2,15,16,17)(H2,22,23,24)/t7-,9-,10-,13-/m1/s1" 
A1IVB InChIKey         InChI                1.06  VFLYSLPYKLFYSL-QYVSTXNMSA-N                                                                                                                                                               
A1IVB SMILES_CANONICAL CACTVS               3.385 "CCCCSc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O"                                                                                                                       
A1IVB SMILES           CACTVS               3.385 "CCCCSc1nc2c(N)ncnc2n1[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O"                                                                                                                             
A1IVB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCSc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N"                                                                                                                       
A1IVB SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCSc1nc2c(ncnc2n1C3C(C(C(O3)COP(=O)(O)O)O)O)N"                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IVB 
_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})-5-(6-azanyl-8-butylsulfanyl-purin-9-yl)-3,4-bis(oxidanyl)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 
A1IVB "Create component" 2024-11-28 PDBE 
A1IVB "Initial release"  2025-05-28 RCSB 
# 
