data_UVU
# 
_chem_comp.id                                    UVU 
_chem_comp.name                                  "3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H24 N8 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-14 
_chem_comp.pdbx_modified_date                    2024-01-05 
_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                        500.575 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UVU 
_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        8CJK 
_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_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 
UVU C4  C1  C 0 1 Y N N N N N -19.787 10.250 -17.778 -0.832 -2.413 0.668  C4  UVU 1  
UVU C5  C2  C 0 1 Y N N N N N -20.386 9.093  -17.398 -0.172 -1.918 -0.450 C5  UVU 2  
UVU C6  C3  C 0 1 N N N N N N -21.686 8.887  -17.699 0.383  -2.825 -1.378 C6  UVU 3  
UVU C8  C4  C 0 1 Y N N N N N -18.325 9.087  -16.770 -0.908 -0.254 0.773  C8  UVU 4  
UVU N1  N1  N 0 1 N N N N N N -22.359 9.863  -18.384 0.262  -4.150 -1.158 N1  UVU 5  
UVU N3  N2  N 0 1 N N N N N N -20.442 11.210 -18.450 -0.927 -3.785 0.835  N3  UVU 6  
UVU CAC C5  C 0 1 N N N N N N -20.921 -0.375 -21.274 8.625  2.937  1.671  CAC UVU 7  
UVU NBG N3  N 0 1 Y N N N N N -20.403 1.005  -21.066 7.720  2.148  0.832  NBG UVU 8  
UVU NAS N4  N 0 1 Y N N N N N -20.550 1.732  -19.960 6.321  2.229  0.829  NAS UVU 9  
UVU CAK C6  C 0 1 Y N N N N N -19.700 1.730  -21.943 8.089  1.220  -0.077 CAK UVU 10 
UVU CAJ C7  C 0 1 Y N N N N N -19.432 2.914  -21.380 6.968  0.718  -0.640 CAJ UVU 11 
UVU CAZ C8  C 0 1 Y N N N N N -19.974 2.914  -20.158 5.864  1.368  -0.055 CAZ UVU 12 
UVU CAY C9  C 0 1 Y N N N N N -19.903 3.916  -19.236 4.436  1.124  -0.379 CAY UVU 13 
UVU CAI C10 C 0 1 Y N N N N N -20.278 3.676  -17.914 3.438  1.840  0.278  CAI UVU 14 
UVU CAG C11 C 0 1 Y N N N N N -20.206 4.663  -16.930 2.112  1.610  -0.026 CAG UVU 15 
UVU CAH C12 C 0 1 Y N N N N N -19.433 5.201  -19.536 4.089  0.182  -1.345 CAH UVU 16 
UVU CAF C13 C 0 1 Y N N N N N -19.349 6.181  -18.534 2.759  -0.041 -1.642 CAF UVU 17 
UVU CAW C14 C 0 1 Y N N N N N -19.714 5.948  -17.203 1.772  0.669  -0.982 CAW UVU 18 
UVU CAP C15 C 0 1 N N N N N N -19.632 6.957  -16.165 0.322  0.421  -1.310 CAP UVU 19 
UVU N7  N5  N 0 1 Y N N N N N -19.452 8.359  -16.754 -0.236 -0.542 -0.358 N7  UVU 20 
UVU O6  O1  O 0 1 N N N N N N -22.336 7.874  -17.386 0.965  -2.415 -2.366 O6  UVU 21 
UVU C2  C16 C 0 1 N N N N N N -21.729 11.030 -18.758 -0.379 -4.616 -0.072 C2  UVU 22 
UVU O2  O2  O 0 1 N N N N N N -22.355 11.881 -19.385 -0.474 -5.817 0.091  O2  UVU 23 
UVU CAN C17 C 0 1 N N N N N N -19.751 12.464 -18.835 -1.617 -4.333 2.006  CAN UVU 24 
UVU CAA C18 C 0 1 N N N N N N -19.945 13.544 -17.752 -3.099 -4.526 1.681  CAA UVU 25 
UVU N9  N6  N 0 1 Y N N N N N -18.522 10.247 -17.371 -1.257 -1.362 1.374  N9  UVU 26 
UVU CAO C19 C 0 1 N N N N N N -16.982 8.717  -16.123 -1.212 1.136  1.271  CAO UVU 27 
UVU CAX C20 C 0 1 Y N N N N N -15.927 8.135  -17.027 -2.597 1.536  0.829  CAX UVU 28 
UVU NAQ N7  N 0 1 Y N N N N N -14.695 7.925  -16.554 -3.048 1.533  -0.433 NAQ UVU 29 
UVU CBD C21 C 0 1 Y N N N N N -13.999 7.388  -17.543 -4.296 1.940  -0.441 CBD UVU 30 
UVU SAU S1  S 0 1 Y N N N N N -12.403 6.835  -17.842 -5.697 2.276  -1.469 SAU UVU 31 
UVU CAV C22 C 0 1 Y N N N N N -12.835 6.402  -19.418 -6.735 2.776  -0.122 CAV UVU 32 
UVU CAB C23 C 0 1 N N N N N N -11.839 5.775  -20.416 -8.168 3.235  -0.198 CAB UVU 33 
UVU CAL C24 C 0 1 Y N N N N N -14.131 6.694  -19.670 -5.989 2.661  0.963  CAL UVU 34 
UVU NBJ N8  N 0 1 Y N N N N N -14.800 7.246  -18.628 -4.692 2.221  0.830  NBJ UVU 35 
UVU CAM C25 C 0 1 Y N N N N N -16.021 7.712  -18.291 -3.590 1.950  1.634  CAM UVU 36 
UVU H1  H1  H 0 1 N N N N N N -23.322 9.727  -18.616 0.642  -4.777 -1.793 H1  UVU 37 
UVU H2  H2  H 0 1 N N N N N N -21.449 -0.709 -20.369 8.806  2.408  2.607  H2  UVU 38 
UVU H3  H3  H 0 1 N N N N N N -21.616 -0.381 -22.127 9.569  3.084  1.148  H3  UVU 39 
UVU H4  H4  H 0 1 N N N N N N -20.081 -1.055 -21.480 8.172  3.905  1.883  H4  UVU 40 
UVU H5  H5  H 0 1 N N N N N N -19.401 1.415  -22.932 9.102  0.928  -0.311 H5  UVU 41 
UVU H6  H6  H 0 1 N N N N N N -18.878 3.724  -21.831 6.926  -0.043 -1.405 H6  UVU 42 
UVU H7  H7  H 0 1 N N N N N N -20.636 2.694  -17.643 3.701  2.574  1.026  H7  UVU 43 
UVU H8  H8  H 0 1 N N N N N N -20.539 4.431  -15.929 1.337  2.164  0.483  H8  UVU 44 
UVU H9  H9  H 0 1 N N N N N N -19.133 5.440  -20.546 4.858  -0.372 -1.861 H9  UVU 45 
UVU H10 H10 H 0 1 N N N N N N -18.985 7.162  -18.803 2.489  -0.771 -2.391 H10 UVU 46 
UVU H11 H11 H 0 1 N N N N N N -20.558 6.935  -15.572 -0.230 1.359  -1.245 H11 UVU 47 
UVU H12 H12 H 0 1 N N N N N N -18.775 6.731  -15.514 0.242  0.022  -2.321 H12 UVU 48 
UVU H13 H13 H 0 1 N N N N N N -18.676 12.262 -18.956 -1.175 -5.293 2.271  H13 UVU 49 
UVU H14 H14 H 0 1 N N N N N N -20.165 12.828 -19.787 -1.516 -3.643 2.843  H14 UVU 50 
UVU H15 H15 H 0 1 N N N N N N -19.426 14.465 -18.055 -3.612 -4.934 2.552  H15 UVU 51 
UVU H16 H16 H 0 1 N N N N N N -21.018 13.751 -17.629 -3.541 -3.566 1.415  H16 UVU 52 
UVU H17 H17 H 0 1 N N N N N N -19.529 13.186 -16.799 -3.201 -5.217 0.843  H17 UVU 53 
UVU H18 H18 H 0 1 N N N N N N -17.186 7.980  -15.333 -1.160 1.151  2.360  H18 UVU 54 
UVU H19 H19 H 0 1 N N N N N N -16.567 9.631  -15.673 -0.484 1.836  0.862  H19 UVU 55 
UVU H20 H20 H 0 1 N N N N N N -10.855 5.670  -19.936 -8.500 3.221  -1.236 H20 UVU 56 
UVU H21 H21 H 0 1 N N N N N N -12.204 4.784  -20.724 -8.795 2.568  0.393  H21 UVU 57 
UVU H22 H22 H 0 1 N N N N N N -11.748 6.424  -21.300 -8.246 4.249  0.194  H22 UVU 58 
UVU H23 H23 H 0 1 N N N N N N -14.596 6.503  -20.626 -6.390 2.907  1.935  H23 UVU 59 
UVU H24 H24 H 0 1 N N N N N N -16.900 7.738  -18.918 -3.541 2.054  2.707  H24 UVU 60 
# 
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 
UVU CAK CAJ DOUB Y N 1  
UVU CAK NBG SING Y N 2  
UVU CAJ CAZ SING Y N 3  
UVU CAC NBG SING N N 4  
UVU NBG NAS SING Y N 5  
UVU CAB CAV SING N N 6  
UVU CAZ NAS DOUB Y N 7  
UVU CAZ CAY SING N N 8  
UVU CAL CAV DOUB Y N 9  
UVU CAL NBJ SING Y N 10 
UVU CAH CAY DOUB Y N 11 
UVU CAH CAF SING Y N 12 
UVU CAV SAU SING Y N 13 
UVU O2  C2  DOUB N N 14 
UVU CAY CAI SING Y N 15 
UVU CAN N3  SING N N 16 
UVU CAN CAA SING N N 17 
UVU C2  N3  SING N N 18 
UVU C2  N1  SING N N 19 
UVU NBJ CAM SING Y N 20 
UVU NBJ CBD SING Y N 21 
UVU CAF CAW DOUB Y N 22 
UVU N3  C4  SING N N 23 
UVU N1  C6  SING N N 24 
UVU CAM CAX DOUB Y N 25 
UVU CAI CAG DOUB Y N 26 
UVU SAU CBD SING Y N 27 
UVU C4  C5  DOUB Y N 28 
UVU C4  N9  SING Y N 29 
UVU C6  C5  SING N N 30 
UVU C6  O6  DOUB N N 31 
UVU CBD NAQ DOUB Y N 32 
UVU C5  N7  SING Y N 33 
UVU N9  C8  DOUB Y N 34 
UVU CAW CAG SING Y N 35 
UVU CAW CAP SING N N 36 
UVU CAX NAQ SING Y N 37 
UVU CAX CAO SING N N 38 
UVU C8  N7  SING Y N 39 
UVU C8  CAO SING N N 40 
UVU N7  CAP SING N N 41 
UVU N1  H1  SING N N 42 
UVU CAC H2  SING N N 43 
UVU CAC H3  SING N N 44 
UVU CAC H4  SING N N 45 
UVU CAK H5  SING N N 46 
UVU CAJ H6  SING N N 47 
UVU CAI H7  SING N N 48 
UVU CAG H8  SING N N 49 
UVU CAH H9  SING N N 50 
UVU CAF H10 SING N N 51 
UVU CAP H11 SING N N 52 
UVU CAP H12 SING N N 53 
UVU CAN H13 SING N N 54 
UVU CAN H14 SING N N 55 
UVU CAA H15 SING N N 56 
UVU CAA H16 SING N N 57 
UVU CAA H17 SING N N 58 
UVU CAO H18 SING N N 59 
UVU CAO H19 SING N N 60 
UVU CAB H20 SING N N 61 
UVU CAB H21 SING N N 62 
UVU CAB H22 SING N N 63 
UVU CAL H23 SING N N 64 
UVU CAM H24 SING N N 65 
# 
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 
UVU InChI            InChI                1.06  "InChI=1S/C25H24N8O2S/c1-4-32-22-21(23(34)28-24(32)35)33(13-16-5-7-17(8-6-16)19-9-10-30(3)29-19)20(27-22)11-18-14-31-12-15(2)36-25(31)26-18/h5-10,12,14H,4,11,13H2,1-3H3,(H,28,34,35)" 
UVU InChIKey         InChI                1.06  RLVQMIFZROVBAO-UHFFFAOYSA-N                                                                                                                                                            
UVU SMILES_CANONICAL CACTVS               3.385 "CCN1C(=O)NC(=O)c2n(Cc3ccc(cc3)c4ccn(C)n4)c(Cc5cn6cc(C)sc6n5)nc12"                                                                                                                     
UVU SMILES           CACTVS               3.385 "CCN1C(=O)NC(=O)c2n(Cc3ccc(cc3)c4ccn(C)n4)c(Cc5cn6cc(C)sc6n5)nc12"                                                                                                                     
UVU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1c2c(n(c(n2)Cc3cn4cc(sc4n3)C)Cc5ccc(cc5)c6ccn(n6)C)C(=O)NC1=O"                                                                                                                     
UVU SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1c2c(n(c(n2)Cc3cn4cc(sc4n3)C)Cc5ccc(cc5)c6ccn(n6)C)C(=O)NC1=O"                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           UVU 
_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        "3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UVU "Create component" 2023-02-14 PDBE 
UVU "Initial release"  2024-01-10 RCSB 
# 
