data_Q8Y
# 
_chem_comp.id                                    Q8Y 
_chem_comp.name                                  "N-(3-phenylpropyl)adenosine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H23 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-01 
_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                        385.417 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q8Y 
_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        8CXZ 
_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 
Q8Y C4  C1  C 0 1 N N R -33.207 0.319  14.785 3.972   0.107  -0.333 C4  Q8Y 1  
Q8Y C5  C2  C 0 1 Y N N -31.778 0.171  12.697 1.926   -1.287 0.156  C5  Q8Y 2  
Q8Y C6  C3  C 0 1 Y N N -30.437 1.784  12.973 0.326   0.127  -0.222 C6  Q8Y 3  
Q8Y C3  C4  C 0 1 N N N -33.630 -3.039 15.891 6.749   -2.201 0.167  C3  Q8Y 4  
Q8Y C2  C5  C 0 1 N N R -33.888 -1.550 15.956 6.033   -0.888 -0.152 C2  Q8Y 5  
Q8Y C1  C6  C 0 1 N N R -34.515 -0.094 14.123 4.539   0.658  0.994  C1  Q8Y 6  
Q8Y C   C7  C 0 1 N N S -35.110 -1.057 15.166 5.926   -0.012 1.115  C   Q8Y 7  
Q8Y O1  O1  O 0 1 N N N -35.339 1.049  13.928 4.673   2.079  0.929  O1  Q8Y 8  
Q8Y O2  O2  O 0 1 N N N -34.121 -3.598 14.680 6.909   -2.961 -1.034 O2  Q8Y 9  
Q8Y N   N1  N 0 1 Y N N -32.172 0.768  13.864 2.530   -0.123 -0.218 N   Q8Y 10 
Q8Y O   O3  O 0 1 N N N -36.045 -0.418 16.029 6.959   0.976  1.130  O   Q8Y 11 
Q8Y C10 C8  C 0 1 N N N -28.224 1.866  10.973 -3.333  0.998  -0.371 C10 Q8Y 12 
Q8Y C11 C9  C 0 1 N N N -29.054 2.182  9.747  -4.535  0.104  -0.060 C11 Q8Y 13 
Q8Y C12 C10 C 0 1 N N N -28.946 1.105  8.673  -5.827  0.899  -0.260 C12 Q8Y 14 
Q8Y C13 C11 C 0 1 Y N N -29.801 1.375  7.459  -7.011  0.018  0.046  C13 Q8Y 15 
Q8Y C14 C12 C 0 1 Y N N -29.257 1.958  6.322  -7.518  -0.037 1.331  C14 Q8Y 16 
Q8Y C15 C13 C 0 1 Y N N -30.044 2.207  5.210  -8.603  -0.845 1.612  C15 Q8Y 17 
Q8Y C16 C14 C 0 1 Y N N -31.382 1.879  5.218  -9.183  -1.598 0.608  C16 Q8Y 18 
Q8Y C17 C15 C 0 1 Y N N -31.935 1.301  6.341  -8.677  -1.542 -0.677 C17 Q8Y 19 
Q8Y C18 C16 C 0 1 Y N N -31.151 1.050  7.455  -7.595  -0.730 -0.959 C18 Q8Y 20 
Q8Y C7  C17 C 0 1 Y N N -31.312 1.835  14.043 1.539   0.793  -0.464 C7  Q8Y 21 
Q8Y C8  C18 C 0 1 Y N N -30.336 3.613  14.901 0.366   2.697  -0.996 C8  Q8Y 22 
Q8Y C9  C19 C 0 1 Y N N -29.423 2.785  12.955 -0.871  0.841  -0.402 C9  Q8Y 23 
Q8Y N1  N2  N 0 1 Y N N -30.741 0.735  12.125 0.633   -1.140 0.147  N1  Q8Y 24 
Q8Y N2  N3  N 0 1 Y N N -31.321 2.720  15.038 1.512   2.066  -0.846 N2  Q8Y 25 
Q8Y N3  N4  N 0 1 Y N N -29.408 3.697  13.943 -0.799  2.113  -0.780 N3  Q8Y 26 
Q8Y N4  N5  N 0 1 N N N -28.434 2.831  12.040 -2.096  0.238  -0.179 N4  Q8Y 27 
Q8Y O3  O4  O 0 1 N N N -32.743 -0.843 15.436 4.665   -1.142 -0.541 O3  Q8Y 28 
Q8Y H1  H1  H 0 1 N N N -33.417 1.110  15.520 4.181   0.797  -1.151 H1  Q8Y 29 
Q8Y H2  H2  H 0 1 N N N -32.279 -0.691 12.282 2.444   -2.198 0.417  H2  Q8Y 30 
Q8Y H3  H3  H 0 1 N N N -34.132 -3.527 16.740 7.729   -1.986 0.593  H3  Q8Y 31 
Q8Y H4  H4  H 0 1 N N N -32.546 -3.218 15.954 6.159   -2.773 0.882  H4  Q8Y 32 
Q8Y H5  H5  H 0 1 N N N -34.033 -1.273 17.011 6.560   -0.351 -0.941 H5  Q8Y 33 
Q8Y H6  H6  H 0 1 N N N -34.319 -0.627 13.181 3.902   0.371  1.830  H6  Q8Y 34 
Q8Y H7  H7  H 0 1 N N N -35.575 -1.909 14.648 5.975   -0.630 2.012  H7  Q8Y 35 
Q8Y H8  H8  H 0 1 N N N -36.153 0.786  13.515 5.025   2.478  1.737  H8  Q8Y 36 
Q8Y H9  H9  H 0 1 N N N -33.945 -4.532 14.667 7.357   -3.808 -0.906 H9  Q8Y 37 
Q8Y H10 H10 H 0 1 N N N -36.384 -1.049 16.653 7.851   0.610  1.205  H10 Q8Y 38 
Q8Y H11 H11 H 0 1 N N N -28.500 0.866  11.340 -3.393  1.341  -1.404 H11 Q8Y 39 
Q8Y H12 H12 H 0 1 N N N -27.160 1.873  10.693 -3.338  1.859  0.298  H12 Q8Y 40 
Q8Y H13 H13 H 0 1 N N N -28.709 3.137  9.324  -4.531  -0.756 -0.729 H13 Q8Y 41 
Q8Y H14 H14 H 0 1 N N N -30.108 2.274  10.049 -4.476  -0.238 0.973  H14 Q8Y 42 
Q8Y H15 H15 H 0 1 N N N -29.257 0.145  9.111  -5.832  1.760  0.408  H15 Q8Y 43 
Q8Y H16 H16 H 0 1 N N N -27.896 1.039  8.351  -5.887  1.241  -1.293 H16 Q8Y 44 
Q8Y H17 H17 H 0 1 N N N -28.209 2.220  6.305  -7.065  0.551  2.116  H17 Q8Y 45 
Q8Y H18 H18 H 0 1 N N N -29.607 2.660  4.333  -8.998  -0.889 2.616  H18 Q8Y 46 
Q8Y H19 H19 H 0 1 N N N -31.994 2.073  4.350  -10.031 -2.230 0.828  H19 Q8Y 47 
Q8Y H20 H20 H 0 1 N N N -32.984 1.043  6.352  -9.130  -2.130 -1.462 H20 Q8Y 48 
Q8Y H21 H21 H 0 1 N N N -31.594 0.597  8.329  -7.200  -0.686 -1.964 H21 Q8Y 49 
Q8Y H22 H22 H 0 1 N N N -30.283 4.370  15.669 0.379   3.731  -1.306 H22 Q8Y 50 
Q8Y H23 H23 H 0 1 N N N -27.585 2.829  12.568 -2.136  -0.689 0.105  H23 Q8Y 51 
# 
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 
Q8Y C15 C16 DOUB Y N 1  
Q8Y C15 C14 SING Y N 2  
Q8Y C16 C17 SING Y N 3  
Q8Y C14 C13 DOUB Y N 4  
Q8Y C17 C18 DOUB Y N 5  
Q8Y C18 C13 SING Y N 6  
Q8Y C13 C12 SING N N 7  
Q8Y C12 C11 SING N N 8  
Q8Y C11 C10 SING N N 9  
Q8Y C10 N4  SING N N 10 
Q8Y N4  C9  SING N N 11 
Q8Y N1  C5  DOUB Y N 12 
Q8Y N1  C6  SING Y N 13 
Q8Y C5  N   SING Y N 14 
Q8Y C9  C6  SING Y N 15 
Q8Y C9  N3  DOUB Y N 16 
Q8Y C6  C7  DOUB Y N 17 
Q8Y N   C7  SING Y N 18 
Q8Y N   C4  SING N N 19 
Q8Y O1  C1  SING N N 20 
Q8Y N3  C8  SING Y N 21 
Q8Y C7  N2  SING Y N 22 
Q8Y C1  C4  SING N N 23 
Q8Y C1  C   SING N N 24 
Q8Y O2  C3  SING N N 25 
Q8Y C4  O3  SING N N 26 
Q8Y C8  N2  DOUB Y N 27 
Q8Y C   C2  SING N N 28 
Q8Y C   O   SING N N 29 
Q8Y O3  C2  SING N N 30 
Q8Y C3  C2  SING N N 31 
Q8Y C4  H1  SING N N 32 
Q8Y C5  H2  SING N N 33 
Q8Y C3  H3  SING N N 34 
Q8Y C3  H4  SING N N 35 
Q8Y C2  H5  SING N N 36 
Q8Y C1  H6  SING N N 37 
Q8Y C   H7  SING N N 38 
Q8Y O1  H8  SING N N 39 
Q8Y O2  H9  SING N N 40 
Q8Y O   H10 SING N N 41 
Q8Y C10 H11 SING N N 42 
Q8Y C10 H12 SING N N 43 
Q8Y C11 H13 SING N N 44 
Q8Y C11 H14 SING N N 45 
Q8Y C12 H15 SING N N 46 
Q8Y C12 H16 SING N N 47 
Q8Y C14 H17 SING N N 48 
Q8Y C15 H18 SING N N 49 
Q8Y C16 H19 SING N N 50 
Q8Y C17 H20 SING N N 51 
Q8Y C18 H21 SING N N 52 
Q8Y C8  H22 SING N N 53 
Q8Y N4  H23 SING N N 54 
# 
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 
Q8Y SMILES           ACDLabs              12.01 "OCC1OC(n2cnc3c(NCCCc4ccccc4)ncnc32)C(O)C1O"                                                                                                                                                
Q8Y InChI            InChI                1.03  "InChI=1S/C19H23N5O4/c25-9-13-15(26)16(27)19(28-13)24-11-23-14-17(21-10-22-18(14)24)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,25-27H,4,7-9H2,(H,20,21,22)/t13-,15-,16-,19-/m1/s1" 
Q8Y InChIKey         InChI                1.03  UBRRRMDHTZACMR-NVQRDWNXSA-N                                                                                                                                                                 
Q8Y SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCCCc4ccccc4)ncnc23"                                                                                                                               
Q8Y SMILES           CACTVS               3.385 "OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCCCc4ccccc4)ncnc23"                                                                                                                                    
Q8Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O"                                                                                                                        
Q8Y SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)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 
Q8Y "SYSTEMATIC NAME" ACDLabs              12.01 "N-(3-phenylpropyl)adenosine"                                                                       
Q8Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-(3-phenylpropylamino)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 
Q8Y "Create component" 2022-06-01 RCSB 
Q8Y "Initial release"  2023-01-11 RCSB 
# 
