data_A1H9S
# 
_chem_comp.id                                    A1H9S 
_chem_comp.name                                  "5-(2-phenylethylamino)pyrimidine-2,4-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H13 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-29 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        231.251 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H9S 
_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        9F4Q 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1H9S N1  N1  N 0 1 Y N N N N N -1.676 -10.006 30.091 2.983  -1.666 0.007  N1  A1H9S 1  
A1H9S N3  N2  N 0 1 Y N N N N N -3.267 -8.829  28.757 4.107  0.353  0.020  N3  A1H9S 2  
A1H9S C4  C1  C 0 1 N N N N N N -4.973 -12.891 28.385 -0.724 0.250  0.007  C4  A1H9S 3  
A1H9S C5  C2  C 0 1 N N N N N N -5.005 -14.011 29.418 -1.906 1.223  0.009  C5  A1H9S 4  
A1H9S C6  C3  C 0 1 Y N N N N N -5.713 -15.255 28.933 -3.196 0.445  0.002  C6  A1H9S 5  
A1H9S C7  C4  C 0 1 Y N N N N N -5.612 -15.674 27.618 -3.791 0.082  1.196  C7  A1H9S 6  
A1H9S C8  C5  C 0 1 Y N N N N N -6.268 -16.819 27.191 -4.976 -0.631 1.189  C8  A1H9S 7  
A1H9S C10 C6  C 0 1 Y N N N N N -7.153 -17.147 29.381 -4.972 -0.613 -1.205 C10 A1H9S 8  
A1H9S C1  C7  C 0 1 Y N N N N N -2.269 -8.902  29.638 4.106  -0.970 0.013  C1  A1H9S 9  
A1H9S C11 C8  C 0 1 Y N N N N N -6.479 -16.010 29.803 -3.788 0.100  -1.199 C11 A1H9S 10 
A1H9S C12 C9  C 0 1 Y N N N N N -3.730 -9.983  28.272 2.967  1.032  0.021  C12 A1H9S 11 
A1H9S C2  C10 C 0 1 Y N N N N N -2.129 -11.164 29.608 1.804  -1.058 0.006  C2  A1H9S 12 
A1H9S C3  C11 C 0 1 Y N N N N N -3.173 -11.203 28.699 1.758  0.327  0.014  C3  A1H9S 13 
A1H9S C9  C12 C 0 1 Y N N N N N -7.033 -17.554 28.071 -5.565 -0.981 -0.012 C9  A1H9S 14 
A1H9S N2  N3  N 0 1 N N N N N N -3.616 -12.417 28.208 0.531  1.006  0.014  N2  A1H9S 15 
A1H9S O1  O1  O 0 1 N N N N N N -1.801 -7.721  30.126 5.290  -1.630 0.014  O1  A1H9S 16 
A1H9S O2  O2  O 0 1 N N N N N N -4.749 -9.935  27.369 2.974  2.388  0.027  O2  A1H9S 17 
A1H9S H4  H1  H 0 1 N N N N N N -5.607 -12.060 28.729 -0.773 -0.382 0.893  H4  A1H9S 18 
A1H9S H5  H2  H 0 1 N N N N N N -5.354 -13.270 27.425 -0.768 -0.373 -0.887 H5  A1H9S 19 
A1H9S H7  H3  H 0 1 N N N N N N -3.969 -14.277 29.676 -1.862 1.846  0.902  H7  A1H9S 20 
A1H9S H6  H4  H 0 1 N N N N N N -5.523 -13.643 30.316 -1.857 1.855  -0.877 H6  A1H9S 21 
A1H9S H8  H5  H 0 1 N N N N N N -5.018 -15.105 26.919 -3.331 0.356  2.134  H8  A1H9S 22 
A1H9S H9  H6  H 0 1 N N N N N N -6.179 -17.137 26.163 -5.440 -0.915 2.122  H9  A1H9S 23 
A1H9S H11 H7  H 0 1 N N N N N N -7.765 -17.707 30.073 -5.435 -0.883 -2.143 H11 A1H9S 24 
A1H9S H12 H8  H 0 1 N N N N N N -6.554 -15.707 30.837 -3.326 0.388  -2.131 H12 A1H9S 25 
A1H9S H2  H9  H 0 1 N N N N N N -1.673 -12.088 29.932 0.891  -1.636 0.000  H2  A1H9S 26 
A1H9S H10 H10 H 0 1 N N N N N N -7.537 -18.447 27.734 -6.490 -1.538 -0.017 H10 A1H9S 27 
A1H9S H3  H11 H 0 1 N N N N N N -3.461 -12.388 27.221 0.513  1.976  0.019  H3  A1H9S 28 
A1H9S H1  H12 H 0 1 N N N N N N -1.095 -7.889  30.739 5.636  -1.817 -0.869 H1  A1H9S 29 
A1H9S H13 H13 H 0 1 N N N N N N -4.991 -9.030  27.212 2.978  2.786  -0.854 H13 A1H9S 30 
# 
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 
A1H9S O1  C1  SING N N 1  
A1H9S C1  N1  DOUB Y N 2  
A1H9S N1  C2  SING Y N 3  
A1H9S C2  C3  DOUB Y N 4  
A1H9S C3  N2  SING N N 5  
A1H9S N2  C4  SING N N 6  
A1H9S C4  C5  SING N N 7  
A1H9S C5  C6  SING N N 8  
A1H9S C6  C7  DOUB Y N 9  
A1H9S C7  C8  SING Y N 10 
A1H9S C8  C9  DOUB Y N 11 
A1H9S C9  C10 SING Y N 12 
A1H9S C10 C11 DOUB Y N 13 
A1H9S C3  C12 SING Y N 14 
A1H9S C12 O2  SING N N 15 
A1H9S C12 N3  DOUB Y N 16 
A1H9S C1  N3  SING Y N 17 
A1H9S C6  C11 SING Y N 18 
A1H9S C4  H4  SING N N 19 
A1H9S C4  H5  SING N N 20 
A1H9S C5  H7  SING N N 21 
A1H9S C5  H6  SING N N 22 
A1H9S C7  H8  SING N N 23 
A1H9S C8  H9  SING N N 24 
A1H9S C10 H11 SING N N 25 
A1H9S C11 H12 SING N N 26 
A1H9S C2  H2  SING N N 27 
A1H9S C9  H10 SING N N 28 
A1H9S N2  H3  SING N N 29 
A1H9S O1  H1  SING N N 30 
A1H9S O2  H13 SING N N 31 
# 
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 
A1H9S InChI            InChI                1.06  "InChI=1S/C12H13N3O2/c16-11-10(8-14-12(17)15-11)13-7-6-9-4-2-1-3-5-9/h1-5,8,13H,6-7H2,(H2,14,15,16,17)" 
A1H9S InChIKey         InChI                1.06  YTAWLGVMCALKQG-UHFFFAOYSA-N                                                                             
A1H9S SMILES_CANONICAL CACTVS               3.385 "Oc1ncc(NCCc2ccccc2)c(O)n1"                                                                             
A1H9S SMILES           CACTVS               3.385 "Oc1ncc(NCCc2ccccc2)c(O)n1"                                                                             
A1H9S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCNc2cnc(nc2O)O"                                                                             
A1H9S SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCNc2cnc(nc2O)O"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1H9S 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "5-(2-phenylethylamino)pyrimidine-2,4-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 
A1H9S "Create component" 2024-04-29 PDBE 
A1H9S "Initial release"  2024-05-08 RCSB 
# 
