data_U8I
# 
_chem_comp.id                                    U8I 
_chem_comp.name                                  "4-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H20 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-24 
_chem_comp.pdbx_modified_date                    2023-08-18 
_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                        348.398 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U8I 
_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        8JFC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
U8I C4  C1  C 0 1 Y N N 1.051  4.905  55.804 -4.151 -2.175 -0.887 C4  U8I 1  
U8I C14 C2  C 0 1 Y N N -5.246 7.641  61.356 3.423  1.411  -0.782 C14 U8I 2  
U8I C5  C3  C 0 1 Y N N 1.454  4.297  57.980 -2.518 -1.548 0.614  C5  U8I 3  
U8I C6  C4  C 0 1 Y N N 0.590  5.324  58.430 -3.021 -0.244 0.593  C6  U8I 4  
U8I C11 C5  C 0 1 Y N N -3.660 5.086  61.360 0.817  2.636  -0.773 C11 U8I 5  
U8I C7  C6  C 0 1 N N N 0.386  5.503  59.927 -2.386 0.840  1.425  C7  U8I 6  
U8I C8  C7  C 0 1 Y N N -1.034 5.340  60.437 -1.254 1.468  0.653  C8  U8I 7  
U8I C9  C8  C 0 1 Y N N -1.609 4.080  60.615 -1.468 2.634  -0.059 C9  U8I 8  
U8I C10 C9  C 0 1 Y N N -2.911 3.956  61.074 -0.434 3.217  -0.771 C10 U8I 9  
U8I C12 C10 C 0 1 Y N N -3.084 6.356  61.298 1.038  1.457  -0.062 C12 U8I 10 
U8I C13 C11 C 0 1 Y N N -3.866 7.590  61.570 2.379  0.825  -0.066 C13 U8I 11 
U8I N1  N1  N 0 1 Y N N 0.212  5.908  56.134 -4.648 -0.948 -0.926 N1  U8I 12 
U8I N2  N2  N 0 1 N N N 1.270  4.687  54.491 -4.735 -3.165 -1.658 N2  U8I 13 
U8I C3  C12 C 0 1 Y N N -0.009 6.119  57.446 -4.113 0.027  -0.207 C3  U8I 14 
U8I N3  N3  N 0 1 Y N N 1.676  4.090  56.667 -3.104 -2.477 -0.133 N3  U8I 15 
U8I C1  C13 C 0 1 N N N -0.345 8.585  57.484 -5.708 1.592  0.868  C1  U8I 16 
U8I C15 C14 C 0 1 Y N N -5.959 8.803  61.592 4.669  0.826  -0.787 C15 U8I 17 
U8I C16 C15 C 0 1 Y N N -5.324 9.915  62.139 4.887  -0.356 -0.073 C16 U8I 18 
U8I C17 C16 C 0 1 N N N -6.101 11.176 62.414 6.223  -0.985 -0.077 C17 U8I 19 
U8I C18 C17 C 0 1 Y N N -3.961 9.861  62.408 3.840  -0.942 0.643  C18 U8I 20 
U8I C19 C18 C 0 1 Y N N -3.248 8.708  62.137 2.596  -0.355 0.646  C19 U8I 21 
U8I C2  C19 C 0 1 N N N -0.962 7.244  57.749 -4.690 1.419  -0.261 C2  U8I 22 
U8I C20 C20 C 0 1 Y N N -1.790 6.459  60.780 -0.008 0.875  0.652  C20 U8I 23 
U8I N4  N4  N 0 1 N N N 2.102  3.477  58.823 -1.423 -1.866 1.401  N4  U8I 24 
U8I O1  O1  O 0 1 N N N -5.498 12.123 62.979 6.433  -2.124 0.611  O1  U8I 25 
U8I O2  O2  O 0 1 N N N -7.293 11.223 62.019 7.133  -0.475 -0.700 O2  U8I 26 
U8I H1  H1  H 0 1 N N N -5.763 6.761  61.002 3.253  2.322  -1.337 H1  U8I 27 
U8I H2  H2  H 0 1 N N N -4.700 4.983  61.634 1.624  3.092  -1.329 H2  U8I 28 
U8I H3  H3  H 0 1 N N N 1.014  4.761  60.442 -3.130 1.600  1.661  H3  U8I 29 
U8I H4  H4  H 0 1 N N N 0.723  6.516  60.192 -2.000 0.410  2.349  H4  U8I 30 
U8I H5  H5  H 0 1 N N N -1.034 3.193  60.393 -2.447 3.092  -0.060 H5  U8I 31 
U8I H6  H6  H 0 1 N N N -3.343 2.975  61.209 -0.607 4.127  -1.325 H6  U8I 32 
U8I H7  H7  H 0 1 N N N 0.743  5.344  53.951 -5.499 -2.956 -2.218 H7  U8I 33 
U8I H8  H8  H 0 1 N N N 2.244  4.798  54.293 -4.380 -4.068 -1.638 H8  U8I 34 
U8I H9  H9  H 0 1 N N N -1.072 9.376  57.717 -6.125 2.599  0.829  H9  U8I 35 
U8I H10 H10 H 0 1 N N N 0.547  8.709  58.115 -6.509 0.862  0.750  H10 U8I 36 
U8I H11 H11 H 0 1 N N N -0.057 8.653  56.425 -5.216 1.440  1.828  H11 U8I 37 
U8I H12 H12 H 0 1 N N N -7.011 8.848  61.351 5.477  1.280  -1.341 H12 U8I 38 
U8I H13 H13 H 0 1 N N N -3.459 10.720 62.829 4.008  -1.855 1.194  H13 U8I 39 
U8I H14 H14 H 0 1 N N N -2.194 8.670  62.368 1.786  -0.807 1.199  H14 U8I 40 
U8I H15 H15 H 0 1 N N N -1.856 7.133  57.118 -3.889 2.149  -0.143 H15 U8I 41 
U8I H16 H16 H 0 1 N N N -1.252 7.189  58.809 -5.182 1.571  -1.221 H16 U8I 42 
U8I H17 H17 H 0 1 N N N -1.361 7.440  60.641 0.158  -0.036 1.209  H17 U8I 43 
U8I H18 H18 H 0 1 N N N 2.658  2.831  58.299 -1.001 -1.182 1.944  H18 U8I 44 
U8I H19 H19 H 0 1 N N N 2.694  4.016  59.423 -1.080 -2.773 1.411  H19 U8I 45 
U8I H20 H20 H 0 1 N N N -6.081 12.869 63.057 7.324  -2.498 0.579  H20 U8I 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 
U8I N2  C4  SING N N 1  
U8I C4  N1  DOUB Y N 2  
U8I C4  N3  SING Y N 3  
U8I N1  C3  SING Y N 4  
U8I N3  C5  DOUB Y N 5  
U8I C3  C2  SING N N 6  
U8I C3  C6  DOUB Y N 7  
U8I C1  C2  SING N N 8  
U8I C5  C6  SING Y N 9  
U8I C5  N4  SING N N 10 
U8I C6  C7  SING N N 11 
U8I C7  C8  SING N N 12 
U8I C8  C9  DOUB Y N 13 
U8I C8  C20 SING Y N 14 
U8I C9  C10 SING Y N 15 
U8I C20 C12 DOUB Y N 16 
U8I C10 C11 DOUB Y N 17 
U8I C12 C11 SING Y N 18 
U8I C12 C13 SING N N 19 
U8I C14 C13 DOUB Y N 20 
U8I C14 C15 SING Y N 21 
U8I C13 C19 SING Y N 22 
U8I C15 C16 DOUB Y N 23 
U8I O2  C17 DOUB N N 24 
U8I C19 C18 DOUB Y N 25 
U8I C16 C18 SING Y N 26 
U8I C16 C17 SING N N 27 
U8I C17 O1  SING N N 28 
U8I C14 H1  SING N N 29 
U8I C11 H2  SING N N 30 
U8I C7  H3  SING N N 31 
U8I C7  H4  SING N N 32 
U8I C9  H5  SING N N 33 
U8I C10 H6  SING N N 34 
U8I N2  H7  SING N N 35 
U8I N2  H8  SING N N 36 
U8I C1  H9  SING N N 37 
U8I C1  H10 SING N N 38 
U8I C1  H11 SING N N 39 
U8I C15 H12 SING N N 40 
U8I C18 H13 SING N N 41 
U8I C19 H14 SING N N 42 
U8I C2  H15 SING N N 43 
U8I C2  H16 SING N N 44 
U8I C20 H17 SING N N 45 
U8I N4  H18 SING N N 46 
U8I N4  H19 SING N N 47 
U8I O1  H20 SING N N 48 
# 
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 
U8I InChI            InChI                1.06  "InChI=1S/C20H20N4O2/c1-2-17-16(18(21)24-20(22)23-17)11-12-4-3-5-15(10-12)13-6-8-14(9-7-13)19(25)26/h3-10H,2,11H2,1H3,(H,25,26)(H4,21,22,23,24)" 
U8I InChIKey         InChI                1.06  HYEFEHCIXMVHSP-UHFFFAOYSA-N                                                                                                                      
U8I SMILES_CANONICAL CACTVS               3.385 "CCc1nc(N)nc(N)c1Cc2cccc(c2)c3ccc(cc3)C(O)=O"                                                                                                    
U8I SMILES           CACTVS               3.385 "CCc1nc(N)nc(N)c1Cc2cccc(c2)c3ccc(cc3)C(O)=O"                                                                                                    
U8I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c(nc(n1)N)N)Cc2cccc(c2)c3ccc(cc3)C(=O)O"                                                                                                  
U8I SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1c(c(nc(n1)N)N)Cc2cccc(c2)c3ccc(cc3)C(=O)O"                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           U8I 
_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        "4-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
U8I "Create component" 2023-05-24 PDBJ 
U8I "Initial release"  2023-08-23 RCSB 
# 
