data_T9I
# 
_chem_comp.id                                    T9I 
_chem_comp.name                                  "N-[(1R)-2,3-dihydro-1H-inden-1-yl]adenosine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H21 N5 O4" 
_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                        383.401 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T9I 
_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        8CXX 
_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 
T9I C7  C1  C 0 1 Y N N -31.608 1.719  14.365 -0.728 0.500  0.291  C7  T9I 1  
T9I C5  C2  C 0 1 Y N N -32.149 0.172  12.915 -1.501 -0.898 -1.228 C5  T9I 2  
T9I C4  C3  C 0 1 N N R -33.459 0.157  15.095 -3.202 -0.018 0.415  C4  T9I 3  
T9I C3  C4  C 0 1 N N N -33.673 -3.158 16.406 -6.295 -1.697 -0.537 C3  T9I 4  
T9I C2  C5  C 0 1 N N R -34.002 -1.680 16.372 -5.365 -0.768 0.245  C2  T9I 5  
T9I C1  C6  C 0 1 N N R -34.747 -0.366 14.476 -3.961 1.166  -0.225 C1  T9I 6  
T9I C6  C7  C 0 1 Y N N -30.785 1.766  13.250 0.311  0.088  -0.560 C6  T9I 7  
T9I C10 C8  C 0 1 N N R -28.741 2.094  11.104 4.000  0.770  -0.879 C10 T9I 8  
T9I C18 C9  C 0 1 Y N N -29.242 2.713  7.519  6.901  -1.062 0.460  C18 T9I 9  
T9I C11 C10 C 0 1 N N N -27.332 1.767  10.571 4.853  0.720  -2.164 C11 T9I 10 
T9I C12 C11 C 0 1 N N N -27.641 1.379  9.115  6.265  0.429  -1.614 C12 T9I 11 
T9I C13 C12 C 0 1 Y N N -28.786 2.286  8.762  6.038  -0.294 -0.303 C13 T9I 12 
T9I C17 C13 C 0 1 Y N N -30.356 3.535  7.436  6.466  -1.633 1.640  C17 T9I 13 
T9I C14 C14 C 0 1 Y N N -29.443 2.697  9.912  4.735  -0.097 0.121  C14 T9I 14 
T9I C16 C15 C 0 1 Y N N -31.013 3.936  8.586  5.165  -1.434 2.064  C16 T9I 15 
T9I C15 C16 C 0 1 Y N N -30.559 3.524  9.829  4.302  -0.669 1.305  C15 T9I 16 
T9I N   N1  N 0 1 Y N N -32.471 0.672  14.150 -1.858 -0.135 -0.157 N   T9I 17 
T9I C   C17 C 0 1 N N S -35.267 -1.297 15.588 -5.417 0.661  -0.340 C   T9I 18 
T9I O   O1  O 0 1 N N N -36.212 -0.657 16.440 -6.294 1.486  0.430  O   T9I 19 
T9I C8  C18 C 0 1 Y N N -30.571 3.419  15.318 0.767  1.803  1.454  C8  T9I 20 
T9I C9  C19 C 0 1 Y N N -29.760 2.750  13.263 1.600  0.598  -0.329 C9  T9I 21 
T9I N1  N2  N 0 1 Y N N -31.147 0.786  12.335 -0.228 -0.766 -1.464 N1  T9I 22 
T9I N2  N3  N 0 1 Y N N -31.556 2.525  15.430 -0.456 1.351  1.276  N2  T9I 23 
T9I N3  N4  N 0 1 Y N N -29.688 3.575  14.327 1.775  1.444  0.680  N3  T9I 24 
T9I N4  N5  N 0 1 N N N -28.803 2.903  12.311 2.663  0.228  -1.135 N4  T9I 25 
T9I O1  O2  O 0 1 N N N -35.621 0.726  14.215 -3.895 2.318  0.618  O1  T9I 26 
T9I O2  O3  O 0 1 N N N -33.874 -3.776 15.141 -6.295 -2.992 0.068  O2  T9I 27 
T9I O3  O4  O 0 1 N N N -32.908 -0.951 15.772 -3.991 -1.183 0.087  O3  T9I 28 
T9I H1  H1  H 0 1 N N N -32.674 -0.655 12.460 -2.176 -1.520 -1.798 H1  T9I 29 
T9I H2  H2  H 0 1 N N N -33.716 0.947  15.816 -3.144 0.109  1.496  H2  T9I 30 
T9I H3  H3  H 0 1 N N N -34.319 -3.649 17.148 -7.307 -1.292 -0.526 H3  T9I 31 
T9I H4  H4  H 0 1 N N N -32.620 -3.281 16.698 -5.947 -1.778 -1.567 H4  T9I 32 
T9I H5  H5  H 0 1 N N N -34.133 -1.337 17.409 -5.641 -0.756 1.300  H5  T9I 33 
T9I H6  H6  H 0 1 N N N -34.529 -0.945 13.567 -3.556 1.390  -1.212 H6  T9I 34 
T9I H7  H7  H 0 1 N N N -29.231 1.133  11.317 3.928  1.793  -0.512 H7  T9I 35 
T9I H8  H8  H 0 1 N N N -28.729 2.405  6.620  7.918  -1.216 0.130  H8  T9I 36 
T9I H9  H9  H 0 1 N N N -26.877 0.931  11.122 4.519  -0.084 -2.820 H9  T9I 37 
T9I H10 H10 H 0 1 N N N -26.669 2.643  10.622 4.826  1.678  -2.684 H10 T9I 38 
T9I H11 H11 H 0 1 N N N -27.936 0.322  9.041  6.817  -0.207 -2.306 H11 T9I 39 
T9I H12 H12 H 0 1 N N N -26.774 1.564  8.464  6.805  1.361  -1.445 H12 T9I 40 
T9I H13 H13 H 0 1 N N N -30.712 3.863  6.471  7.143  -2.231 2.232  H13 T9I 41 
T9I H14 H14 H 0 1 N N N -31.883 4.572  8.515  4.824  -1.880 2.987  H14 T9I 42 
T9I H15 H15 H 0 1 N N N -31.068 3.843  10.727 3.285  -0.515 1.637  H15 T9I 43 
T9I H16 H16 H 0 1 N N N -35.699 -2.200 15.132 -5.731 0.636  -1.383 H16 T9I 44 
T9I H17 H17 H 0 1 N N N -36.503 -1.268 17.107 -7.221 1.214  0.394  H17 T9I 45 
T9I H18 H18 H 0 1 N N N -30.474 4.111  16.141 0.953  2.493  2.264  H18 T9I 46 
T9I H19 H19 H 0 1 N N N -27.929 2.768  12.777 2.523  -0.391 -1.869 H19 T9I 47 
T9I H20 H20 H 0 1 N N N -36.426 0.402  13.828 -4.355 3.091  0.264  H20 T9I 48 
T9I H21 H21 H 0 1 N N N -33.658 -4.699 15.201 -6.864 -3.634 -0.376 H21 T9I 49 
# 
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 
T9I C17 C18 DOUB Y N 1  
T9I C17 C16 SING Y N 2  
T9I C18 C13 SING Y N 3  
T9I C16 C15 DOUB Y N 4  
T9I C13 C12 SING N N 5  
T9I C13 C14 DOUB Y N 6  
T9I C12 C11 SING N N 7  
T9I C15 C14 SING Y N 8  
T9I C14 C10 SING N N 9  
T9I C11 C10 SING N N 10 
T9I C10 N4  SING N N 11 
T9I N4  C9  SING N N 12 
T9I N1  C5  DOUB Y N 13 
T9I N1  C6  SING Y N 14 
T9I C5  N   SING Y N 15 
T9I C6  C9  SING Y N 16 
T9I C6  C7  DOUB Y N 17 
T9I C9  N3  DOUB Y N 18 
T9I N   C7  SING Y N 19 
T9I N   C4  SING N N 20 
T9I O1  C1  SING N N 21 
T9I N3  C8  SING Y N 22 
T9I C7  N2  SING Y N 23 
T9I C1  C4  SING N N 24 
T9I C1  C   SING N N 25 
T9I C4  O3  SING N N 26 
T9I O2  C3  SING N N 27 
T9I C8  N2  DOUB Y N 28 
T9I C   C2  SING N N 29 
T9I C   O   SING N N 30 
T9I O3  C2  SING N N 31 
T9I C2  C3  SING N N 32 
T9I C5  H1  SING N N 33 
T9I C4  H2  SING N N 34 
T9I C3  H3  SING N N 35 
T9I C3  H4  SING N N 36 
T9I C2  H5  SING N N 37 
T9I C1  H6  SING N N 38 
T9I C10 H7  SING N N 39 
T9I C18 H8  SING N N 40 
T9I C11 H9  SING N N 41 
T9I C11 H10 SING N N 42 
T9I C12 H11 SING N N 43 
T9I C12 H12 SING N N 44 
T9I C17 H13 SING N N 45 
T9I C16 H14 SING N N 46 
T9I C15 H15 SING N N 47 
T9I C   H16 SING N N 48 
T9I O   H17 SING N N 49 
T9I C8  H18 SING N N 50 
T9I N4  H19 SING N N 51 
T9I O1  H20 SING N N 52 
T9I O2  H21 SING N N 53 
# 
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 
T9I SMILES           ACDLabs              12.01 "OCC1OC(n2cnc3c(NC4CCc5ccccc54)ncnc32)C(O)C1O"                                                                                                                                                
T9I InChI            InChI                1.06  "InChI=1S/C19H21N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,25-27H,5-7H2,(H,20,21,23)/t12-,13-,15-,16-,19-/m1/s1" 
T9I InChIKey         InChI                1.06  FSKMJUWPFLDDRS-BYMDKACISA-N                                                                                                                                                                   
T9I SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N[C@@H]4CCc5ccccc45)ncnc23"                                                                                                                          
T9I SMILES           CACTVS               3.385 "OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N[CH]4CCc5ccccc45)ncnc23"                                                                                                                                 
T9I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CC[C@H]2Nc3c4c(ncn3)n(cn4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O"                                                                                                                    
T9I SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CCC2Nc3c4c(ncn3)n(cn4)C5C(C(C(O5)CO)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 
T9I "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(1R)-2,3-dihydro-1H-inden-1-yl]adenosine"                                                                               
T9I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{R},4~{S},5~{R})-2-[6-[[(1~{R})-2,3-dihydro-1~{H}-inden-1-yl]amino]purin-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 
T9I "Create component" 2022-07-20 RCSB 
T9I "Initial release"  2023-01-11 RCSB 
# 
