data_T9R
# 
_chem_comp.id                                    T9R 
_chem_comp.name                                  "N-[(4-hydroxyphenyl)methyl]adenosine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 N5 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-07-20 
_chem_comp.pdbx_modified_date                    2023-01-06 
_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                        373.363 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T9R 
_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        8CXV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
T9R C12 C1  C 0 1 Y N N -29.942 2.851  7.232  -7.294 -1.209 0.413  C12 T9R 1  
T9R O1  O1  O 0 1 N N N -32.611 -0.865 15.521 4.071  -1.140 -0.573 O1  T9R 2  
T9R C13 C2  C 0 1 Y N N -29.186 1.692  7.323  -6.688 -0.527 1.457  C13 T9R 3  
T9R C14 C3  C 0 1 Y N N -28.616 1.334  8.532  -5.580 0.262  1.215  C14 T9R 4  
T9R C15 C4  C 0 1 N N N -33.344 -3.163 15.636 6.124  -2.250 0.147  C15 T9R 5  
T9R C16 C5  C 0 1 N N R -34.406 -0.278 14.139 3.984  0.668  0.955  C16 T9R 6  
T9R O2  O2  O 0 1 N N N -30.516 3.202  6.047  -8.387 -1.982 0.647  O2  T9R 7  
T9R O3  O3  O 0 1 N N N -34.255 -4.053 16.269 6.235  -3.033 -1.044 O3  T9R 8  
T9R O   O4  O 0 1 N N N -35.805 -0.517 16.143 6.411  0.924  1.101  O   T9R 9  
T9R C7  C6  C 0 1 Y N N -29.333 2.664  12.947 -1.410 1.007  -0.377 C7  T9R 10 
T9R C8  C7  C 0 1 N N N -28.166 1.712  10.981 -3.867 1.234  -0.329 C8  T9R 11 
T9R C9  C8  C 0 1 Y N N -28.784 2.116  9.665  -5.075 0.372  -0.068 C9  T9R 12 
T9R C10 C9  C 0 1 Y N N -29.540 3.275  9.558  -5.677 -0.307 -1.110 C10 T9R 13 
T9R C11 C10 C 0 1 Y N N -30.116 3.646  8.356  -6.785 -1.098 -0.873 C11 T9R 14 
T9R N4  N1  N 0 1 N N N -28.340 2.698  12.035 -2.652 0.428  -0.183 N4  T9R 15 
T9R N   N2  N 0 1 Y N N -32.102 0.680  13.861 1.961  -0.065 -0.260 N   T9R 16 
T9R C   C11 C 0 1 N N S -34.959 -1.205 15.229 5.353  -0.036 1.085  C   T9R 17 
T9R N1  N3  N 0 1 Y N N -30.723 0.676  12.083 0.037  -1.041 0.068  N1  T9R 18 
T9R C1  C12 C 0 1 N N R -33.699 -1.723 15.931 5.443  -0.919 -0.180 C1  T9R 19 
T9R N2  N4  N 0 1 Y N N -31.181 2.573  15.075 1.006  2.181  -0.777 N2  T9R 20 
T9R C2  C13 C 0 1 N N R -33.127 0.229  14.793 3.409  0.128  -0.373 C2  T9R 21 
T9R C3  C14 C 0 1 Y N N -31.756 0.115  12.660 1.325  -1.228 0.058  C3  T9R 22 
T9R C4  C15 C 0 1 Y N N -30.363 1.689  12.961 -0.234 0.249  -0.241 C4  T9R 23 
T9R C5  C16 C 0 1 Y N N -31.216 1.712  14.052 0.997  0.891  -0.455 C5  T9R 24 
T9R C6  C17 C 0 1 Y N N -30.188 3.455  14.936 -0.121 2.851  -0.893 C6  T9R 25 
T9R N3  N5  N 0 1 Y N N -29.283 3.552  13.957 -1.302 2.291  -0.701 N3  T9R 26 
T9R O4  O5  O 0 1 N N N -35.286 0.812  13.896 4.155  2.085  0.887  O4  T9R 27 
T9R H1  H1  H 0 1 N N N -29.042 1.070  6.452  -7.082 -0.612 2.459  H1  T9R 28 
T9R H2  H2  H 0 1 N N N -28.030 0.429  8.594  -5.108 0.794  2.028  H2  T9R 29 
T9R H3  H3  H 0 1 N N N -33.378 -3.326 14.549 5.530  -2.791 0.883  H3  T9R 30 
T9R H4  H4  H 0 1 N N N -32.328 -3.366 16.005 7.119  -2.059 0.550  H4  T9R 31 
T9R H5  H5  H 0 1 N N N -34.179 -0.846 13.224 3.336  0.400  1.789  H5  T9R 32 
T9R H6  H6  H 0 1 N N N -30.995 4.015  6.155  -9.227 -1.510 0.565  H6  T9R 33 
T9R H7  H7  H 0 1 N N N -34.012 -4.950 16.070 6.659  -3.892 -0.911 H7  T9R 34 
T9R H8  H8  H 0 1 N N N -36.125 -1.125 16.799 7.294  0.536  1.181  H8  T9R 35 
T9R H9  H9  H 0 1 N N N -28.629 0.769  11.307 -3.918 1.633  -1.342 H9  T9R 36 
T9R H10 H10 H 0 1 N N N -27.088 1.556  10.825 -3.845 2.056  0.386  H10 T9R 37 
T9R H11 H11 H 0 1 N N N -29.681 3.898  10.429 -5.281 -0.220 -2.111 H11 T9R 38 
T9R H12 H12 H 0 1 N N N -30.700 4.552  8.293  -7.255 -1.628 -1.688 H12 T9R 39 
T9R H13 H13 H 0 1 N N N -27.489 2.685  12.561 -2.718 -0.511 0.050  H13 T9R 40 
T9R H14 H14 H 0 1 N N N -35.488 -2.047 14.759 5.382  -0.653 1.984  H14 T9R 41 
T9R H15 H15 H 0 1 N N N -33.849 -1.621 17.016 5.986  -0.400 -0.970 H15 T9R 42 
T9R H16 H16 H 0 1 N N N -33.386 1.050  15.478 3.638  0.811  -1.191 H16 T9R 43 
T9R H17 H17 H 0 1 N N N -32.289 -0.719 12.228 1.817  -2.166 0.269  H17 T9R 44 
T9R H18 H18 H 0 1 N N N -30.105 4.191  15.722 -0.079 3.898  -1.155 H18 T9R 45 
T9R H19 H19 H 0 1 N N N -36.082 0.492  13.488 4.514  2.477  1.694  H19 T9R 46 
# 
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 
T9R O2  C12 SING N N 1  
T9R C12 C13 DOUB Y N 2  
T9R C12 C11 SING Y N 3  
T9R C13 C14 SING Y N 4  
T9R C11 C10 DOUB Y N 5  
T9R C14 C9  DOUB Y N 6  
T9R C10 C9  SING Y N 7  
T9R C9  C8  SING N N 8  
T9R C8  N4  SING N N 9  
T9R N4  C7  SING N N 10 
T9R N1  C3  DOUB Y N 11 
T9R N1  C4  SING Y N 12 
T9R C3  N   SING Y N 13 
T9R C7  C4  SING Y N 14 
T9R C7  N3  DOUB Y N 15 
T9R C4  C5  DOUB Y N 16 
T9R N   C5  SING Y N 17 
T9R N   C2  SING N N 18 
T9R O4  C16 SING N N 19 
T9R N3  C6  SING Y N 20 
T9R C5  N2  SING Y N 21 
T9R C16 C2  SING N N 22 
T9R C16 C   SING N N 23 
T9R C2  O1  SING N N 24 
T9R C6  N2  DOUB Y N 25 
T9R C   C1  SING N N 26 
T9R C   O   SING N N 27 
T9R O1  C1  SING N N 28 
T9R C15 C1  SING N N 29 
T9R C15 O3  SING N N 30 
T9R C13 H1  SING N N 31 
T9R C14 H2  SING N N 32 
T9R C15 H3  SING N N 33 
T9R C15 H4  SING N N 34 
T9R C16 H5  SING N N 35 
T9R O2  H6  SING N N 36 
T9R O3  H7  SING N N 37 
T9R O   H8  SING N N 38 
T9R C8  H9  SING N N 39 
T9R C8  H10 SING N N 40 
T9R C10 H11 SING N N 41 
T9R C11 H12 SING N N 42 
T9R N4  H13 SING N N 43 
T9R C   H14 SING N N 44 
T9R C1  H15 SING N N 45 
T9R C2  H16 SING N N 46 
T9R C3  H17 SING N N 47 
T9R C6  H18 SING N N 48 
T9R O4  H19 SING N N 49 
# 
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 
T9R SMILES           ACDLabs              12.01 "Oc1ccc(cc1)CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O"                                                                                                                                     
T9R InChI            InChI                1.06  "InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-1-3-10(24)4-2-9/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1" 
T9R InChIKey         InChI                1.06  UGVIXKXYLBAZND-LSCFUAHRSA-N                                                                                                                                                     
T9R SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(O)cc4)ncnc23"                                                                                                                  
T9R SMILES           CACTVS               3.385 "OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCc4ccc(O)cc4)ncnc23"                                                                                                                       
T9R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O"                                                                                                             
T9R SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O)O"                                                                                                                               
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
T9R "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(4-hydroxyphenyl)methyl]adenosine"                                                                       
T9R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]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 
T9R "Create component" 2022-07-20 RCSB 
T9R "Initial release"  2023-01-11 RCSB 
# 
