data_HIY
# 
_chem_comp.id                                    HIY 
_chem_comp.name                                  "5'-S-[2-(phenylcarbamamido)ethyl]-5'-thioadenosine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H23 N7 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-01 
_chem_comp.pdbx_modified_date                    2024-04-12 
_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                        445.495 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HIY 
_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        8SHR 
_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.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 
HIY N1  N1  N 0 1 Y N N N N N 27.353 1.041   -4.540 -7.988 2.104  0.417  N1  HIY 1  
HIY C7  C1  C 0 1 N N N N N N 19.983 -2.434  -3.407 -0.433 -2.027 -0.470 C7  HIY 2  
HIY C8  C2  C 0 1 N N N N N N 19.348 -4.904  -2.252 2.298  -1.252 -0.456 C8  HIY 3  
HIY N2  N2  N 0 1 Y N N N N N 25.820 0.132   -2.920 -6.698 0.219  0.768  N2  HIY 4  
HIY C9  C3  C 0 1 N N N N N N 19.849 -5.216  -0.851 3.461  -0.610 0.304  C9  HIY 5  
HIY O1  O1  O 0 1 N N N N N N 18.492 -7.604  -0.397 5.860  0.373  1.046  O1  HIY 6  
HIY C1  C4  C 0 1 Y N N N N N 27.030 0.445   -3.390 -7.846 0.859  0.833  C1  HIY 7  
HIY C5  C5  C 0 1 N N R N N N 22.826 -0.502  -2.630 -3.724 -0.861 0.391  C5  HIY 8  
HIY C6  C6  C 0 1 N N S N N N 21.112 -2.069  -2.458 -1.766 -2.093 0.278  C6  HIY 9  
HIY N3  N3  N 0 1 Y N N N N N 23.813 1.339   -5.626 -4.491 2.500  -0.631 N3  HIY 10 
HIY C4  C7  C 0 1 Y N N N N N 22.943 0.842   -4.781 -3.665 1.505  -0.483 C4  HIY 11 
HIY C3  C8  C 0 1 Y N N N N N 25.033 1.134   -4.998 -5.717 2.139  -0.183 C3  HIY 12 
HIY O3  O2  O 0 1 N N N N N N 22.218 0.964   -0.800 -5.224 -2.513 -0.632 O3  HIY 13 
HIY C2  C9  C 0 1 Y N N N N N 24.857 0.497   -3.782 -5.618 0.814  0.273  C2  HIY 14 
HIY N4  N4  N 0 1 Y N N N N N 23.505 0.291   -3.659 -4.313 0.441  0.071  N4  HIY 15 
HIY C10 C10 C 0 1 N N N N N N 19.634 -7.629  -0.838 5.814  -0.103 -0.073 C10 HIY 16 
HIY N6  N5  N 0 1 N N N N N N 20.202 -8.759  -1.278 6.917  -0.112 -0.847 N6  HIY 17 
HIY C11 C11 C 0 1 Y N N N N N 19.627 -10.024 -1.257 8.089  0.511  -0.403 C11 HIY 18 
HIY C16 C12 C 0 1 Y N N N N N 18.921 -10.622 -0.235 8.420  0.490  0.945  C16 HIY 19 
HIY C15 C13 C 0 1 Y N N N N N 18.304 -11.846 -0.440 9.577  1.106  1.380  C15 HIY 20 
HIY C14 C14 C 0 1 Y N N N N N 18.304 -12.422 -1.686 10.406 1.742  0.475  C14 HIY 21 
HIY C13 C15 C 0 1 Y N N N N N 18.927 -11.779 -2.736 10.079 1.765  -0.869 C13 HIY 22 
HIY C12 C16 C 0 1 Y N N N N N 19.595 -10.590 -2.530 8.926  1.146  -1.311 C12 HIY 23 
HIY N5  N6  N 0 1 N N N N N N 20.409 -6.545  -0.963 4.660  -0.620 -0.538 N5  HIY 24 
HIY S   S1  S 0 1 N N N N N N 18.648 -3.257  -2.557 0.814  -1.239 0.586  S   HIY 25 
HIY O   O3  O 0 1 N N N N N N 22.213 -1.610  -3.258 -2.285 -0.767 0.470  O   HIY 26 
HIY C17 C17 C 0 1 N N S N N N 20.820 -0.959  -1.439 -2.799 -2.872 -0.561 C17 HIY 27 
HIY O2  O4  O 0 1 N N N N N N 21.102 -1.416  -0.114 -3.256 -4.023 0.152  O2  HIY 28 
HIY C18 C18 C 0 1 N N R N N N 21.709 0.214   -1.896 -3.957 -1.866 -0.766 C18 HIY 29 
HIY C   C19 C 0 1 Y N N N N N 26.361 1.415   -5.384 -6.964 2.780  -0.093 C   HIY 30 
HIY N   N7  N 0 1 N N N N N N 26.697 2.000   -6.536 -7.123 4.084  -0.527 N   HIY 31 
HIY H1  H1  H 0 1 N N N N N N 20.375 -3.103  -4.187 -0.108 -3.036 -0.725 H1  HIY 32 
HIY H2  H2  H 0 1 N N N N N N 19.597 -1.515  -3.872 -0.557 -1.444 -1.383 H2  HIY 33 
HIY H3  H3  H 0 1 N N N N N N 18.568 -5.641  -2.493 2.106  -0.688 -1.369 H3  HIY 34 
HIY H4  H4  H 0 1 N N N N N N 20.197 -5.031  -2.939 2.555  -2.280 -0.711 H4  HIY 35 
HIY H5  H5  H 0 1 N N N N N N 20.618 -4.493  -0.542 3.205  0.418  0.559  H5  HIY 36 
HIY H6  H6  H 0 1 N N N N N N 19.020 -5.201  -0.128 3.653  -1.173 1.217  H6  HIY 37 
HIY H7  H7  H 0 1 N N N N N N 27.861 0.180   -2.753 -8.705 0.346  1.242  H7  HIY 38 
HIY H8  H8  H 0 1 N N N N N N 23.565 -0.849  -1.892 -4.135 -1.248 1.324  H8  HIY 39 
HIY H9  H9  H 0 1 N N N N N N 21.409 -2.973  -1.907 -1.627 -2.583 1.241  H9  HIY 40 
HIY H10 H10 H 0 1 N N N N N N 21.877 0.865   -4.954 -2.621 1.520  -0.758 H10 HIY 41 
HIY H11 H11 H 0 1 N N N N N N 21.502 1.403   -0.356 -5.416 -3.151 -1.333 H11 HIY 42 
HIY H12 H12 H 0 1 N N N N N N 21.125 -8.686  -1.656 6.899  -0.551 -1.712 H12 HIY 43 
HIY H13 H13 H 0 1 N N N N N N 18.849 -10.136 0.727  7.773  -0.007 1.653  H13 HIY 44 
HIY H14 H14 H 0 1 N N N N N N 17.821 -12.349 0.385  9.835  1.090  2.429  H14 HIY 45 
HIY H15 H15 H 0 1 N N N N N N 17.819 -13.374 -1.844 11.310 2.224  0.817  H15 HIY 46 
HIY H16 H16 H 0 1 N N N N N N 18.891 -12.210 -3.726 10.730 2.260  -1.574 H16 HIY 47 
HIY H17 H17 H 0 1 N N N N N N 20.092 -10.099 -3.353 8.671  1.164  -2.360 H17 HIY 48 
HIY H18 H18 H 0 1 N N N N N N 21.388 -6.655  -1.136 4.623  -0.999 -1.430 H18 HIY 49 
HIY H19 H19 H 0 1 N N N N N N 19.765 -0.662  -1.526 -2.370 -3.164 -1.519 H19 HIY 50 
HIY H20 H20 H 0 1 N N N N N N 20.918 -0.721  0.507  -3.908 -4.550 -0.329 H20 HIY 51 
HIY H21 H21 H 0 1 N N N N N N 21.149 0.853   -2.594 -3.875 -1.370 -1.733 H21 HIY 52 
HIY H22 H22 H 0 1 N N N N N N 27.693 2.073   -6.595 -6.368 4.567  -0.898 H22 HIY 53 
HIY H23 H23 H 0 1 N N N N N N 26.357 1.451   -7.300 -7.989 4.516  -0.459 H23 HIY 54 
# 
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 
HIY N   C   SING N N 1  
HIY N3  C3  SING Y N 2  
HIY N3  C4  DOUB Y N 3  
HIY C   C3  DOUB Y N 4  
HIY C   N1  SING Y N 5  
HIY C3  C2  SING Y N 6  
HIY C4  N4  SING Y N 7  
HIY N1  C1  DOUB Y N 8  
HIY C2  N4  SING Y N 9  
HIY C2  N2  DOUB Y N 10 
HIY N4  C5  SING N N 11 
HIY C7  S   SING N N 12 
HIY C7  C6  SING N N 13 
HIY C1  N2  SING Y N 14 
HIY O   C5  SING N N 15 
HIY O   C6  SING N N 16 
HIY C13 C12 DOUB Y N 17 
HIY C13 C14 SING Y N 18 
HIY C5  C18 SING N N 19 
HIY S   C8  SING N N 20 
HIY C12 C11 SING Y N 21 
HIY C6  C17 SING N N 22 
HIY C8  C9  SING N N 23 
HIY C18 C17 SING N N 24 
HIY C18 O3  SING N N 25 
HIY C14 C15 DOUB Y N 26 
HIY C17 O2  SING N N 27 
HIY N6  C11 SING N N 28 
HIY N6  C10 SING N N 29 
HIY C11 C16 DOUB Y N 30 
HIY N5  C9  SING N N 31 
HIY N5  C10 SING N N 32 
HIY C10 O1  DOUB N N 33 
HIY C15 C16 SING Y N 34 
HIY C7  H1  SING N N 35 
HIY C7  H2  SING N N 36 
HIY C8  H3  SING N N 37 
HIY C8  H4  SING N N 38 
HIY C9  H5  SING N N 39 
HIY C9  H6  SING N N 40 
HIY C1  H7  SING N N 41 
HIY C5  H8  SING N N 42 
HIY C6  H9  SING N N 43 
HIY C4  H10 SING N N 44 
HIY O3  H11 SING N N 45 
HIY N6  H12 SING N N 46 
HIY C16 H13 SING N N 47 
HIY C15 H14 SING N N 48 
HIY C14 H15 SING N N 49 
HIY C13 H16 SING N N 50 
HIY C12 H17 SING N N 51 
HIY N5  H18 SING N N 52 
HIY C17 H19 SING N N 53 
HIY O2  H20 SING N N 54 
HIY C18 H21 SING N N 55 
HIY N   H22 SING N N 56 
HIY N   H23 SING N N 57 
# 
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 
HIY SMILES           ACDLabs              12.01 "Nc1ncnc2c1ncn2C1OC(CSCCNC(=O)Nc2ccccc2)C(O)C1O"                                                                                                                                                             
HIY InChI            InChI                1.06  "InChI=1S/C19H23N7O4S/c20-16-13-17(23-9-22-16)26(10-24-13)18-15(28)14(27)12(30-18)8-31-7-6-21-19(29)25-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,27-28H,6-8H2,(H2,20,22,23)(H2,21,25,29)/t12-,14-,15-,18-/m1/s1" 
HIY InChIKey         InChI                1.06  ZVEFVGBDFYZLDZ-SCFUHWHPSA-N                                                                                                                                                                                  
HIY SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCNC(=O)Nc4ccccc4)[C@@H](O)[C@H]3O"                                                                                                                                         
HIY SMILES           CACTVS               3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCNC(=O)Nc4ccccc4)[CH](O)[CH]3O"                                                                                                                                               
HIY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)NCCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O"                                                                                                                                       
HIY SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)NCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)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 
HIY "SYSTEMATIC NAME" ACDLabs              12.01 "5'-S-[2-(phenylcarbamamido)ethyl]-5'-thioadenosine"                                                                      
HIY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[2-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]ethyl]-3-phenyl-urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HIY "Create component" 2023-05-01 RCSB 
HIY "Initial release"  2024-04-17 RCSB 
# 
