data_JXI
# 
_chem_comp.id                                    JXI 
_chem_comp.name                                  "1-methyl-6-[(E)-2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethen-1-yl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-02 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        332.359 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JXI 
_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        5SJ4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
JXI C1  C1  C 0 1 Y N N N N N 32.093 -48.840 -8.117  4.797  -0.204 -0.003 C1  JXI 1  
JXI C2  C2  C 0 1 Y N N N N N 32.012 -49.868 -7.165  6.008  0.485  0.001  C2  JXI 2  
JXI C3  C3  C 0 1 Y N N N N N 32.851 -49.796 -6.030  7.198  -0.215 0.006  C3  JXI 3  
JXI C4  C4  C 0 1 Y N N N N N 33.740 -48.731 -5.817  7.188  -1.599 0.006  C4  JXI 4  
JXI C5  C5  C 0 1 Y N N N N N 33.823 -47.729 -6.772  5.989  -2.287 0.002  C5  JXI 5  
JXI C6  C6  C 0 1 Y N N N N N 33.030 -47.796 -7.920  4.794  -1.597 -0.002 C6  JXI 6  
JXI C7  C7  C 0 1 Y N N N N N 31.344 -48.885 -9.338  3.515  0.544  -0.002 C7  JXI 7  
JXI C8  C8  C 0 1 Y N N N N N 30.503 -49.918 -9.827  3.380  1.902  -0.003 C8  JXI 8  
JXI N9  N1  N 0 1 Y N N N N N 29.969 -49.493 -11.037 2.044  2.170  -0.002 N9  JXI 9  
JXI C10 C9  C 0 1 Y N N N N N 30.649 -48.258 -11.301 1.391  0.967  -0.001 C10 JXI 10 
JXI N11 N2  N 0 1 Y N N N N N 31.491 -47.897 -10.296 2.289  0.003  -0.006 N11 JXI 11 
JXI C12 C10 C 0 1 N N N N N N 30.435 -47.548 -12.561 -0.063 0.783  -0.000 C12 JXI 12 
JXI C13 C11 C 0 1 N N N N N N 28.947 -50.147 -11.798 1.423  3.497  -0.003 C13 JXI 13 
JXI C14 C12 C 0 1 N N N N N N 29.562 -46.376 -12.557 -0.586 -0.463 0.001  C14 JXI 14 
JXI C15 C13 C 0 1 N N N N N N 29.029 -45.741 -13.800 -2.037 -0.647 0.002  C15 JXI 15 
JXI N16 N3  N 0 1 N N N N N N 30.004 -45.259 -14.529 -2.809 0.419  0.002  N16 JXI 16 
JXI N17 N4  N 0 1 N N N N N N 27.610 -45.674 -14.008 -2.539 -1.923 -0.002 N17 JXI 17 
JXI C18 C14 C 0 1 N N N N N N 27.041 -44.947 -15.080 -3.877 -2.126 -0.002 C18 JXI 18 
JXI O19 O1  O 0 1 N N N N N N 25.814 -44.811 -15.207 -4.344 -3.252 -0.006 O19 JXI 19 
JXI C20 C15 C 0 1 Y N N N N N 29.428 -44.663 -15.609 -4.142 0.323  0.002  C20 JXI 20 
JXI C21 C16 C 0 1 Y N N N N N 28.061 -44.397 -15.894 -4.744 -0.948 0.003  C21 JXI 21 
JXI C22 C17 C 0 1 Y N N N N N 28.083 -43.475 -16.935 -6.137 -0.750 0.003  C22 JXI 22 
JXI N23 N5  N 0 1 Y N N N N N 29.340 -43.252 -17.306 -6.370 0.534  0.003  N23 JXI 23 
JXI N24 N6  N 0 1 Y N N N N N 30.133 -44.041 -16.557 -5.156 1.231  0.002  N24 JXI 24 
JXI C25 C18 C 0 1 N N N N N N 31.551 -44.225 -16.595 -5.003 2.688  0.002  C25 JXI 25 
JXI H1  H1  H 0 1 N N N N N N 31.327 -50.692 -7.296  6.017  1.565  -0.000 H1  JXI 26 
JXI H2  H2  H 0 1 N N N N N N 32.806 -50.590 -5.299  8.137  0.318  0.009  H2  JXI 27 
JXI H3  H3  H 0 1 N N N N N N 34.348 -48.693 -4.925  8.121  -2.143 0.009  H3  JXI 28 
JXI H4  H4  H 0 1 N N N N N N 34.499 -46.899 -6.629  5.988  -3.367 0.003  H4  JXI 29 
JXI H5  H5  H 0 1 N N N N N N 33.134 -47.032 -8.677  3.858  -2.136 -0.005 H5  JXI 30 
JXI H6  H6  H 0 1 N N N N N N 30.312 -50.865 -9.345  4.181  2.627  -0.004 H6  JXI 31 
JXI H7  H7  H 0 1 N N N N N N 30.910 -47.881 -13.472 -0.716 1.643  -0.000 H7  JXI 32 
JXI H8  H8  H 0 1 N N N N N N 28.656 -51.081 -11.295 1.268  3.825  -1.031 H8  JXI 33 
JXI H9  H9  H 0 1 N N N N N N 28.071 -49.486 -11.880 0.464  3.449  0.512  H9  JXI 34 
JXI H10 H10 H 0 1 N N N N N N 29.329 -50.376 -12.804 2.076  4.203  0.510  H10 JXI 35 
JXI H11 H11 H 0 1 N N N N N N 29.288 -45.946 -11.605 0.067  -1.324 0.001  H11 JXI 36 
JXI H12 H12 H 0 1 N N N N N N 27.005 -46.157 -13.375 -1.934 -2.681 -0.006 H12 JXI 37 
JXI H13 H13 H 0 1 N N N N N N 27.212 -43.011 -17.375 -6.885 -1.528 0.003  H13 JXI 38 
JXI H14 H14 H 0 1 N N N N N N 31.983 -43.590 -17.383 -4.965 3.050  1.029  H14 JXI 39 
JXI H15 H15 H 0 1 N N N N N N 31.983 -43.947 -15.622 -4.080 2.957  -0.512 H15 JXI 40 
JXI H16 H16 H 0 1 N N N N N N 31.778 -45.280 -16.809 -5.850 3.142  -0.512 H16 JXI 41 
# 
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 
JXI N23 C22 DOUB Y N 1  
JXI N23 N24 SING Y N 2  
JXI C22 C21 SING Y N 3  
JXI C25 N24 SING N N 4  
JXI N24 C20 SING Y N 5  
JXI C21 C20 DOUB Y N 6  
JXI C21 C18 SING N N 7  
JXI C20 N16 SING N N 8  
JXI O19 C18 DOUB N N 9  
JXI C18 N17 SING N N 10 
JXI N16 C15 DOUB N N 11 
JXI N17 C15 SING N N 12 
JXI C15 C14 SING N N 13 
JXI C12 C14 DOUB N E 14 
JXI C12 C10 SING N N 15 
JXI C13 N9  SING N N 16 
JXI C10 N9  SING Y N 17 
JXI C10 N11 DOUB Y N 18 
JXI N9  C8  SING Y N 19 
JXI N11 C7  SING Y N 20 
JXI C8  C7  DOUB Y N 21 
JXI C7  C1  SING N N 22 
JXI C1  C6  DOUB Y N 23 
JXI C1  C2  SING Y N 24 
JXI C6  C5  SING Y N 25 
JXI C2  C3  DOUB Y N 26 
JXI C5  C4  DOUB Y N 27 
JXI C3  C4  SING Y N 28 
JXI C2  H1  SING N N 29 
JXI C3  H2  SING N N 30 
JXI C4  H3  SING N N 31 
JXI C5  H4  SING N N 32 
JXI C6  H5  SING N N 33 
JXI C8  H6  SING N N 34 
JXI C12 H7  SING N N 35 
JXI C13 H8  SING N N 36 
JXI C13 H9  SING N N 37 
JXI C13 H10 SING N N 38 
JXI C14 H11 SING N N 39 
JXI N17 H12 SING N N 40 
JXI C22 H13 SING N N 41 
JXI C25 H14 SING N N 42 
JXI C25 H15 SING N N 43 
JXI C25 H16 SING N N 44 
# 
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 
JXI SMILES           ACDLabs              14.52   "Cn1cc(nc1/C=C/C1=Nc2c(cnn2C)C(=O)N1)c1ccccc1"                                                                                      
JXI InChI            InChI                1.06    "InChI=1S/C18H16N6O/c1-23-11-14(12-6-4-3-5-7-12)20-16(23)9-8-15-21-17-13(18(25)22-15)10-19-24(17)2/h3-11H,1-2H3,(H,21,22,25)/b9-8+" 
JXI InChIKey         InChI                1.06    QWEVUBZNBIDEBQ-CMDGGOBGSA-N                                                                                                         
JXI SMILES_CANONICAL CACTVS               3.385   "Cn1cc(nc1\C=C\C2=Nc3n(C)ncc3C(=O)N2)c4ccccc4"                                                                                      
JXI SMILES           CACTVS               3.385   "Cn1cc(nc1C=CC2=Nc3n(C)ncc3C(=O)N2)c4ccccc4"                                                                                        
JXI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(nc1/C=C/C2=Nc3c(cnn3C)C(=O)N2)c4ccccc4"                                                                                      
JXI SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(nc1C=CC2=Nc3c(cnn3C)C(=O)N2)c4ccccc4"                                                                                        
# 
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 
JXI "SYSTEMATIC NAME" ACDLabs              14.52   "1-methyl-6-[(E)-2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethen-1-yl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one" 
JXI "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-methyl-6-[(~{E})-2-(1-methyl-4-phenyl-imidazol-2-yl)ethenyl]-5~{H}-pyrazolo[3,4-d]pyrimidin-4-one"             
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JXI "Create component"   2022-02-02 RCSB 
JXI "Initial release"    2022-10-12 RCSB 
JXI "Other modification" 2025-07-25 RCSB 
# 
