data_OJI
# 
_chem_comp.id                                    OJI 
_chem_comp.name                                  "(2R,3R,4S,5R)-2-(2-azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-07 
_chem_comp.pdbx_modified_date                    2023-03-24 
_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                        267.241 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OJI 
_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        8I7N 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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.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 
OJI N1  N1  N 0 1 Y N N 106.297 83.431 94.160 -0.356 -0.729 -0.031 N1  OJI 1  
OJI C2  C1  C 0 1 N N R 106.757 84.765 93.713 0.809  0.095  -0.362 C2  OJI 2  
OJI C3  C2  C 0 1 N N S 108.280 86.257 94.932 2.730  1.217  0.562  C3  OJI 3  
OJI C4  C3  C 0 1 N N R 108.688 86.033 93.726 3.124  0.097  -0.420 C4  OJI 4  
OJI C5  C4  C 0 1 N N N 110.199 85.939 93.662 4.270  -0.730 0.166  C5  OJI 5  
OJI C6  C5  C 0 1 Y N N 105.409 82.657 93.486 -1.670 -0.343 -0.101 C6  OJI 6  
OJI O2  O1  O 0 1 N N N 106.146 86.959 94.585 0.500  2.182  0.893  O2  OJI 7  
OJI N2  N2  N 0 1 Y N N 106.059 81.617 95.299 -1.544 -2.449 0.601  N2  OJI 8  
OJI N3  N3  N 0 1 Y N N 104.712 82.812 92.330 -2.302 0.772  -0.444 N3  OJI 9  
OJI O4  O2  O 0 1 N N N 110.537 85.661 92.334 4.706  -1.691 -0.797 O4  OJI 10 
OJI N4  N4  N 0 1 Y N N 103.717 80.739 92.583 -4.367 -0.201 -0.028 N4  OJI 11 
OJI C7  C6  C 0 1 Y N N 106.683 82.785 95.249 -0.332 -2.023 0.400  C7  OJI 12 
OJI C8  C7  C 0 1 Y N N 105.250 81.503 94.210 -2.425 -1.461 0.305  C8  OJI 13 
OJI C1  C8  C 0 1 N N R 106.824 85.803 94.863 1.233  0.956  0.855  C1  OJI 14 
OJI C10 C9  C 0 1 Y N N 103.893 81.868 91.908 -3.623 0.832  -0.405 C10 OJI 15 
OJI C9  C10 C 0 1 Y N N 104.360 80.514 93.720 -3.816 -1.349 0.328  C9  OJI 16 
OJI N5  N5  N 0 1 N N N 103.157 82.066 90.676 -4.251 2.012  -0.770 N5  OJI 17 
OJI O1  O3  O 0 1 N N N 107.983 84.654 93.283 1.965  -0.733 -0.608 O1  OJI 18 
OJI O3  O4  O 0 1 N N N 108.259 87.736 95.163 2.905  2.499  -0.046 O3  OJI 19 
OJI H1  H1  H 0 1 N N N 106.077 85.146 92.937 0.597  0.728  -1.224 H1  OJI 20 
OJI H2  H2  H 0 1 N N N 108.829 85.727 95.724 3.319  1.146  1.477  H2  OJI 21 
OJI H3  H3  H 0 1 N N N 108.355 86.814 93.027 3.429  0.529  -1.373 H3  OJI 22 
OJI H4  H4  H 0 1 N N N 110.555 85.132 94.319 5.100  -0.071 0.422  H4  OJI 23 
OJI H5  H5  H 0 1 N N N 110.650 86.892 93.975 3.925  -1.245 1.063  H5  OJI 24 
OJI H6  H6  H 0 1 N N N 106.221 87.555 95.321 0.730  2.755  1.637  H6  OJI 25 
OJI H7  H7  H 0 1 N N N 111.481 85.595 92.254 5.433  -2.252 -0.493 H7  OJI 26 
OJI H8  H8  H 0 1 N N N 107.391 83.150 95.978 0.563  -2.609 0.550  H8  OJI 27 
OJI H9  H9  H 0 1 N N N 106.517 85.340 95.813 1.109  0.402  1.785  H9  OJI 28 
OJI H10 H10 H 0 1 N N N 104.209 79.593 94.264 -4.431 -2.182 0.634  H10 OJI 29 
OJI H11 H11 H 0 1 N N N 103.390 82.958 90.288 -3.723 2.776  -1.048 H11 OJI 30 
OJI H12 H12 H 0 1 N N N 103.397 81.346 90.025 -5.219 2.073  -0.747 H12 OJI 31 
OJI H13 H13 H 0 1 N N N 107.961 87.915 96.047 3.822  2.702  -0.279 H13 OJI 32 
# 
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 
OJI N5  C10 SING N N 1  
OJI C10 N3  DOUB Y N 2  
OJI C10 N4  SING Y N 3  
OJI N3  C6  SING Y N 4  
OJI O4  C5  SING N N 5  
OJI N4  C9  DOUB Y N 6  
OJI O1  C2  SING N N 7  
OJI O1  C4  SING N N 8  
OJI C6  N1  SING Y N 9  
OJI C6  C8  DOUB Y N 10 
OJI C5  C4  SING N N 11 
OJI C2  N1  SING N N 12 
OJI C2  C1  SING N N 13 
OJI C9  C8  SING Y N 14 
OJI C4  C3  SING N N 15 
OJI N1  C7  SING Y N 16 
OJI C8  N2  SING Y N 17 
OJI O2  C1  SING N N 18 
OJI C1  C3  SING N N 19 
OJI C3  O3  SING N N 20 
OJI C7  N2  DOUB Y N 21 
OJI C2  H1  SING N N 22 
OJI C3  H2  SING N N 23 
OJI C4  H3  SING N N 24 
OJI C5  H4  SING N N 25 
OJI C5  H5  SING N N 26 
OJI O2  H6  SING N N 27 
OJI O4  H7  SING N N 28 
OJI C7  H8  SING N N 29 
OJI C1  H9  SING N N 30 
OJI C9  H10 SING N N 31 
OJI N5  H11 SING N N 32 
OJI N5  H12 SING N N 33 
OJI O3  H13 SING N N 34 
# 
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 
OJI InChI            InChI                1.06  "InChI=1S/C10H13N5O4/c11-10-12-1-4-8(14-10)15(3-13-4)9-7(18)6(17)5(2-16)19-9/h1,3,5-7,9,16-18H,2H2,(H2,11,12,14)/t5-,6-,7-,9-/m1/s1" 
OJI InChIKey         InChI                1.06  JVOJULURLCZUDE-JXOAFFINSA-N                                                                                                          
OJI SMILES_CANONICAL CACTVS               3.385 "Nc1ncc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1"                                                                                  
OJI SMILES           CACTVS               3.385 "Nc1ncc2ncn([CH]3O[CH](CO)[CH](O)[CH]3O)c2n1"                                                                                        
OJI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c2c(nc(n1)N)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O"                                                                            
OJI SMILES           "OpenEye OEToolkits" 2.0.7 "c1c2c(nc(n1)N)n(cn2)C3C(C(C(O3)CO)O)O"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           OJI 
_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~{R})-2-(2-azanylpurin-9-yl)-5-(hydroxymethyl)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 
OJI "Create component" 2023-02-07 PDBJ 
OJI "Initial release"  2023-03-29 RCSB 
# 
