data_OHR
# 
_chem_comp.id                                    OHR 
_chem_comp.name                                  
;2'-deoxyadenosine 5'-diphosphoribose
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H23 N5 O13 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;[[(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate; [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5S)-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate; 2'-deoxy-ADPR
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-07 
_chem_comp.pdbx_modified_date                    2024-03-15 
_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                        543.316 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OHR 
_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        8AZI 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
OHR "C4'"  C1  C 0 1 N N R N N N -20.051 -6.484  8.292  -2.894 -1.863 1.117  "C4'"  OHR 1  
OHR "C1'"  C2  C 0 1 N N R N N N -21.735 -4.959  8.278  -4.597 -0.328 0.988  "C1'"  OHR 2  
OHR C8     C3  C 0 1 Y N N N N N -22.912 -4.369  6.225  -5.161 0.645  -1.271 C8     OHR 3  
OHR C5     C4  C 0 1 Y N N N N N -22.500 -2.216  6.231  -6.802 1.977  -0.782 C5     OHR 4  
OHR C2     C5  C 0 1 Y N N N N N -21.108 -0.709  8.013  -8.022 2.519  1.547  C2     OHR 5  
OHR C3D    C6  C 0 1 N N S N N N -18.572 -10.928 -0.336 7.431  1.827  -0.424 C3D    OHR 6  
OHR C4D    C7  C 0 1 N N R N N N -19.179 -11.135 0.785  6.079  1.317  0.111  C4D    OHR 7  
OHR C5D    C8  C 0 1 N N N N N N -18.339 -10.791 2.013  5.418  0.409  -0.928 C5D    OHR 8  
OHR "C5'"  C9  C 0 1 N N N N N N -19.530 -7.275  7.071  -1.849 -2.626 0.301  "C5'"  OHR 9  
OHR "C2'"  C10 C 0 1 N N N N N N -22.392 -6.329  8.325  -5.322 -1.677 1.190  "C2'"  OHR 10 
OHR "C3'"  C11 C 0 1 N N S N N N -21.465 -7.088  8.806  -4.176 -2.710 1.277  "C3'"  OHR 11 
OHR C6     C12 C 0 1 Y N N N N N -22.331 -0.818  6.077  -7.867 2.891  -0.726 C6     OHR 12 
OHR C4     C13 C 0 1 Y N N N N N -21.922 -2.787  7.333  -6.396 1.356  0.412  C4     OHR 13 
OHR C1D    C14 C 0 1 N N S N N N -20.057 -9.045  0.211  7.570  1.098  1.868  C1D    OHR 14 
OHR C2D    C15 C 0 1 N N R N N N -18.874 -9.435  -0.711 8.461  1.338  0.623  C2D    OHR 15 
OHR N9     N1  N 0 1 Y N N N N N -22.196 -4.107  7.314  -5.357 0.527  0.073  N9     OHR 16 
OHR N7     N2  N 0 1 Y N N N N N -23.106 -3.225  5.557  -6.010 1.496  -1.770 N7     OHR 17 
OHR N6     N3  N 0 1 N N N N N N -22.905 -0.116  4.947  -8.311 3.532  -1.869 N6     OHR 18 
OHR N1     N4  N 0 1 Y N N N N N -21.641 -0.110  6.967  -8.439 3.126  0.451  N1     OHR 19 
OHR N3     N5  N 0 1 Y N N N N N -21.229 -2.019  8.198  -7.029 1.655  1.542  N3     OHR 20 
OHR O3D    O1  O 0 1 N N N N N N -19.173 -11.823 -1.377 7.431  3.254  -0.501 O3D    OHR 21 
OHR O5D    O2  O 0 1 N N N N N N -19.168 -11.090 3.156  4.116  0.034  -0.475 O5D    OHR 22 
OHR O1B    O3  O 0 1 N N N N N N -17.203 -10.517 4.731  3.829  -2.188 -1.637 O1B    OHR 23 
OHR O2B    O4  O 0 1 N N N N N N -19.378 -11.103 5.781  2.714  -0.182 -2.688 O2B    OHR 24 
OHR O3A    O5  O 0 1 N N N N N N -19.042 -8.793  4.578  1.813  -1.235 -0.454 O3A    OHR 25 
OHR O1A    O6  O 0 1 N N N N N N -20.439 -6.744  4.058  0.347  -2.671 -1.923 O1A    OHR 26 
OHR O2A    O7  O 0 1 N N N N N N -21.656 -8.964  4.331  1.241  -3.718 0.193  O2A    OHR 27 
OHR "O5'"  O8  O 0 1 N N N N N N -20.652 -7.790  6.407  -0.633 -1.877 0.264  "O5'"  OHR 28 
OHR "O4'"  O9  O 0 1 N N N N N N -20.261 -5.266  7.974  -3.321 -0.678 0.410  "O4'"  OHR 29 
OHR "O3'"  O10 O 0 1 N N N N N N -21.460 -7.022  10.274 -4.188 -3.366 2.546  "O3'"  OHR 30 
OHR O4D    O11 O 0 1 N N N N N N -20.478 -10.120 0.784  6.347  0.572  1.311  O4D    OHR 31 
OHR O1D    O12 O 0 1 N N N N N N -21.081 -8.462  -0.546 7.323  2.325  2.558  O1D    OHR 32 
OHR O2D    O13 O 0 1 N N N N N N -19.244 -9.300  -1.995 9.441  2.346  0.884  O2D    OHR 33 
OHR PB     P1  P 0 1 N N N N N N -18.704 -10.407 4.616  3.133  -0.921 -1.320 PB     OHR 34 
OHR PA     P2  P 0 1 N N N N N N -20.520 -8.071  4.778  0.685  -2.382 -0.511 PA     OHR 35 
OHR "H'4"  H1  H 0 1 N N N N N N -19.326 -6.589  9.112  -2.491 -1.597 2.094  "H'4"  OHR 36 
OHR "H'1"  H2  H 0 1 N N N N N N -21.800 -4.499  9.275  -4.455 0.173  1.946  "H'1"  OHR 37 
OHR H5R2   H3  H 0 0 N N N N N N -23.276 -5.342  5.929  -4.410 0.115  -1.836 H5R2   OHR 38 
OHR H2     H4  H 0 1 N N N N N N -20.561 -0.122  8.736  -8.515 2.739  2.482  H2     OHR 39 
OHR "HR'3" H5  H 0 0 N N N N N N -17.484 -11.078 -0.285 7.644  1.393  -1.400 "HR'3" OHR 40 
OHR "HR'4" H6  H 0 0 N N N N N N -19.558 -12.163 0.883  5.426  2.161  0.334  "HR'4" OHR 41 
OHR H5R1   H7  H 0 0 N N N N N N -17.424 -11.401 2.034  5.333  0.942  -1.875 H5R1   OHR 42 
OHR H1     H8  H 0 1 N N N N N N -18.068 -9.725  2.005  6.025  -0.486 -1.067 H1     OHR 43 
OHR "H5'1" H9  H 0 0 N N N N N N -18.878 -8.096  7.403  -1.664 -3.596 0.763  "H5'1" OHR 44 
OHR "H5'2" H10 H 0 0 N N N N N N -18.968 -6.608  6.401  -2.217 -2.772 -0.715 "H5'2" OHR 45 
OHR "H'2"  H11 H 0 1 N N N N N N -23.274 -6.320  8.982  -5.898 -1.667 2.115  "H'2"  OHR 46 
OHR H3     H12 H 0 1 N N N N N N -22.688 -6.659  7.318  -5.968 -1.894 0.339  H3     OHR 47 
OHR "H'3"  H13 H 0 1 N N N N N N -21.539 -8.133  8.470  -4.256 -3.438 0.469  "H'3"  OHR 48 
OHR "HR'1" H14 H 0 0 N N N N N N -19.682 -8.318  0.947  8.032  0.370  2.536  "HR'1" OHR 49 
OHR "HR'2" H15 H 0 0 N N N N N N -17.999 -8.818  -0.460 8.935  0.412  0.299  "HR'2" OHR 50 
OHR H61    H16 H 0 1 N N N N N N -22.682 0.857   5.010  -7.885 3.352  -2.722 H61    OHR 51 
OHR H62    H17 H 0 1 N N N N N N -22.531 -0.489  4.098  -9.047 4.162  -1.818 H62    OHR 52 
OHR HOR3   H18 H 0 0 N N N N N N -18.994 -12.730 -1.157 8.259  3.630  -0.832 HOR3   OHR 53 
OHR HOB2   H19 H 0 0 N N N N N N -18.717 -11.472 6.355  2.252  0.657  -2.557 HOB2   OHR 54 
OHR HOA2   H20 H 0 0 N N N N N N -22.151 -8.529  3.646  1.483  -3.602 1.122  HOA2   OHR 55 
OHR "HO'3" H21 H 0 0 N N N N N N -22.278 -7.370  10.610 -4.971 -3.912 2.699  "HO'3" OHR 56 
OHR HOR1   H22 H 0 0 N N N N N N -21.802 -8.226  0.025  6.715  2.240  3.306  HOR1   OHR 57 
OHR HOR2   H23 H 0 0 N N N N N N -19.417 -8.385  -2.181 10.109 2.086  1.533  HOR2   OHR 58 
# 
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 
OHR O2D   C2D    SING N N 1  
OHR O3D   C3D    SING N N 2  
OHR C2D   C3D    SING N N 3  
OHR C2D   C1D    SING N N 4  
OHR O1D   C1D    SING N N 5  
OHR C3D   C4D    SING N N 6  
OHR C1D   O4D    SING N N 7  
OHR O4D   C4D    SING N N 8  
OHR C4D   C5D    SING N N 9  
OHR C5D   O5D    SING N N 10 
OHR O5D   PB     SING N N 11 
OHR O1A   PA     DOUB N N 12 
OHR O2A   PA     SING N N 13 
OHR O3A   PB     SING N N 14 
OHR O3A   PA     SING N N 15 
OHR PB    O1B    DOUB N N 16 
OHR PB    O2B    SING N N 17 
OHR PA    "O5'"  SING N N 18 
OHR N6    C6     SING N N 19 
OHR N7    C8     DOUB Y N 20 
OHR N7    C5     SING Y N 21 
OHR C6    C5     DOUB Y N 22 
OHR C6    N1     SING Y N 23 
OHR C8    N9     SING Y N 24 
OHR C5    C4     SING Y N 25 
OHR "O5'" "C5'"  SING N N 26 
OHR N1    C2     DOUB Y N 27 
OHR "C5'" "C4'"  SING N N 28 
OHR N9    C4     SING Y N 29 
OHR N9    "C1'"  SING N N 30 
OHR C4    N3     DOUB Y N 31 
OHR "O4'" "C1'"  SING N N 32 
OHR "O4'" "C4'"  SING N N 33 
OHR C2    N3     SING Y N 34 
OHR "C1'" "C2'"  SING N N 35 
OHR "C4'" "C3'"  SING N N 36 
OHR "C2'" "C3'"  SING N N 37 
OHR "C3'" "O3'"  SING N N 38 
OHR "C4'" "H'4"  SING N N 39 
OHR "C1'" "H'1"  SING N N 40 
OHR C8    H5R2   SING N N 41 
OHR C2    H2     SING N N 42 
OHR C3D   "HR'3" SING N N 43 
OHR C4D   "HR'4" SING N N 44 
OHR C5D   H5R1   SING N N 45 
OHR C5D   H1     SING N N 46 
OHR "C5'" "H5'1" SING N N 47 
OHR "C5'" "H5'2" SING N N 48 
OHR "C2'" "H'2"  SING N N 49 
OHR "C2'" H3     SING N N 50 
OHR "C3'" "H'3"  SING N N 51 
OHR C1D   "HR'1" SING N N 52 
OHR C2D   "HR'2" SING N N 53 
OHR N6    H61    SING N N 54 
OHR N6    H62    SING N N 55 
OHR O3D   HOR3   SING N N 56 
OHR O2B   HOB2   SING N N 57 
OHR O2A   HOA2   SING N N 58 
OHR "O3'" "HO'3" SING N N 59 
OHR O1D   HOR1   SING N N 60 
OHR O2D   HOR2   SING N N 61 
# 
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 
OHR InChI            InChI                1.06    "InChI=1S/C15H23N5O13P2/c16-13-10-14(18-4-17-13)20(5-19-10)9-1-6(21)7(31-9)2-29-34(25,26)33-35(27,28)30-3-8-11(22)12(23)15(24)32-8/h4-9,11-12,15,21-24H,1-3H2,(H,25,26)(H,27,28)(H2,16,17,18)/t6-,7+,8+,9+,11+,12+,15-/m0/s1" 
OHR InChIKey         InChI                1.06    QUQXNEJSUIYECI-KYMUXCIQSA-N                                                                                                                                                                                                   
OHR SMILES_CANONICAL CACTVS               3.385   "Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)O3"                                                                                                                           
OHR SMILES           CACTVS               3.385   "Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)O3"                                                                                                                                    
OHR SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)N"                                                                                                                         
OHR SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)N"                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           OHR 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "[[(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 OHR "[[(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate" PDB    ? 
2 OHR "[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5S)-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate"                      PDB    ? 
3 OHR "2'-deoxy-ADPR"                                                                                                                                                                        AUTHOR ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OHR "Create component" 2022-09-08 PDBE 
OHR "Initial release"  2024-03-20 RCSB 
# 
