data_JCR
# 
_chem_comp.id                                    JCR 
_chem_comp.name                                  "8-(1~{H}-benzimidazol-2-ylmethyl)-3-ethyl-7-(phenylmethyl)purine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H20 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-26 
_chem_comp.pdbx_modified_date                    2022-09-02 
_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                        400.433 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JCR 
_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        7ZIH 
_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.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 
JCR C4  C1  C 0 1 Y N N -19.610 10.753 -17.584 1.346  -1.535 -0.356 C4  JCR 1  
JCR C5  C2  C 0 1 Y N N -20.248 9.644  -17.157 1.592  -0.534 0.576  C5  JCR 2  
JCR C6  C3  C 0 1 N N N -21.556 9.477  -17.422 2.609  -0.722 1.536  C6  JCR 3  
JCR C8  C4  C 0 1 Y N N -18.197 9.540  -16.573 -0.039 0.078  -0.757 C8  JCR 4  
JCR N1  N1  N 0 1 N N N -22.225 10.464 -18.119 3.319  -1.869 1.527  N1  JCR 5  
JCR N3  N2  N 0 1 N N N -20.249 11.721 -18.267 2.106  -2.692 -0.309 N3  JCR 6  
JCR CAI C5  C 0 1 Y N N -19.311 6.705  -18.158 0.845  3.656  -0.588 CAI JCR 7  
JCR CAE C6  C 0 1 Y N N -19.324 5.620  -19.038 1.618  4.619  -1.208 CAE JCR 8  
JCR CAD C7  C 0 1 Y N N -19.569 4.327  -18.576 2.964  4.723  -0.908 CAD JCR 9  
JCR CAF C8  C 0 1 Y N N -19.819 4.119  -17.225 3.535  3.865  0.013  CAF JCR 10 
JCR CAJ C9  C 0 1 Y N N -19.810 5.203  -16.345 2.761  2.902  0.633  CAJ JCR 11 
JCR CAT C10 C 0 1 Y N N -19.549 6.494  -16.798 1.416  2.798  0.333  CAT JCR 12 
JCR CAO C11 C 0 1 N N N -19.564 7.548  -15.867 0.571  1.752  1.013  CAO JCR 13 
JCR N7  N3  N 0 1 Y N N -19.346 8.884  -16.513 0.697  0.480  0.297  N7  JCR 14 
JCR O6  O1  O 0 1 N N N -22.213 8.491  -17.057 2.843  0.141  2.362  O6  JCR 15 
JCR C2  C12 C 0 1 N N N -21.546 11.590 -18.544 3.071  -2.830 0.620  C2  JCR 16 
JCR O2  O2  O 0 1 N N N -22.134 12.459 -19.175 3.728  -3.852 0.645  O2  JCR 17 
JCR CAM C13 C 0 1 N N N -19.526 12.940 -18.716 1.863  -3.766 -1.276 CAM JCR 18 
JCR CAA C14 C 0 1 N N N -19.683 14.057 -17.663 2.737  -3.547 -2.512 CAA JCR 19 
JCR N9  N4  N 0 1 Y N N -18.337 10.685 -17.214 0.350  -1.112 -1.138 N9  JCR 20 
JCR CAN C15 C 0 1 N N N -16.898 9.049  -15.954 -1.142 0.878  -1.401 CAN JCR 21 
JCR CAU C16 C 0 1 Y N N -15.806 8.894  -16.996 -2.469 0.463  -0.820 CAU JCR 22 
JCR NAP N5  N 0 1 Y N N -14.525 8.767  -16.671 -3.362 1.307  -0.236 NAP JCR 23 
JCR CAY C17 C 0 1 Y N N -13.842 8.673  -17.806 -4.443 0.547  0.164  CAY JCR 24 
JCR CAK C18 C 0 1 Y N N -12.524 8.540  -18.017 -5.642 0.833  0.803  CAK JCR 25 
JCR CAG C19 C 0 1 Y N N -12.022 8.454  -19.311 -6.535 -0.184 1.066  CAG JCR 26 
JCR CAH C20 C 0 1 Y N N -12.931 8.509  -20.361 -6.243 -1.489 0.698  CAH JCR 27 
JCR CAL C21 C 0 1 Y N N -14.289 8.647  -20.081 -5.068 -1.789 0.069  CAL JCR 28 
JCR CAZ C22 C 0 1 Y N N -14.723 8.731  -18.824 -4.147 -0.775 -0.208 CAZ JCR 29 
JCR NAS N6  N 0 1 Y N N -15.956 8.864  -18.321 -2.930 -0.754 -0.809 NAS JCR 30 
JCR H1  H1  H 0 1 N N N -23.200 10.364 -18.316 4.019  -2.003 2.185  H1  JCR 31 
JCR H2  H2  H 0 1 N N N -19.118 7.701  -18.527 -0.207 3.577  -0.819 H2  JCR 32 
JCR H3  H3  H 0 1 N N N -19.142 5.785  -20.090 1.172  5.289  -1.928 H3  JCR 33 
JCR H4  H4  H 0 1 N N N -19.564 3.494  -19.263 3.569  5.475  -1.393 H4  JCR 34 
JCR H5  H5  H 0 1 N N N -20.019 3.123  -16.857 4.586  3.947  0.247  H5  JCR 35 
JCR H6  H6  H 0 1 N N N -20.009 5.038  -15.296 3.207  2.232  1.352  H6  JCR 36 
JCR H7  H7  H 0 1 N N N -20.539 7.556  -15.358 0.909  1.625  2.042  H7  JCR 37 
JCR H8  H8  H 0 1 N N N -18.767 7.378  -15.128 -0.472 2.069  1.010  H8  JCR 38 
JCR H9  H9  H 0 1 N N N -18.459 12.706 -18.844 2.110  -4.726 -0.822 H9  JCR 39 
JCR H10 H10 H 0 1 N N N -19.944 13.280 -19.675 0.813  -3.762 -1.567 H10 JCR 40 
JCR H11 H11 H 0 1 N N N -19.147 14.957 -17.999 2.557  -4.346 -3.231 H11 JCR 41 
JCR H12 H12 H 0 1 N N N -20.750 14.293 -17.535 2.490  -2.587 -2.966 H12 JCR 42 
JCR H13 H13 H 0 1 N N N -19.265 13.718 -16.704 3.788  -3.551 -2.220 H13 JCR 43 
JCR H14 H14 H 0 1 N N N -17.076 8.074  -15.476 -0.978 1.939  -1.213 H14 JCR 44 
JCR H15 H15 H 0 1 N N N -16.567 9.774  -15.196 -1.143 0.696  -2.476 H15 JCR 45 
JCR H16 H16 H 0 1 N N N -14.146 8.746  -15.746 -3.258 2.264  -0.122 H16 JCR 46 
JCR H17 H17 H 0 1 N N N -11.848 8.499  -17.176 -5.874 1.848  1.092  H17 JCR 47 
JCR H18 H18 H 0 1 N N N -10.963 8.348  -19.494 -7.468 0.037  1.563  H18 JCR 48 
JCR H19 H19 H 0 1 N N N -12.588 8.445  -21.383 -6.951 -2.276 0.911  H19 JCR 49 
JCR H20 H20 H 0 1 N N N -14.999 8.686  -20.894 -4.850 -2.809 -0.213 H20 JCR 50 
# 
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 
JCR CAH CAL DOUB Y N 1  
JCR CAH CAG SING Y N 2  
JCR CAL CAZ SING Y N 3  
JCR CAG CAK DOUB Y N 4  
JCR O2  C2  DOUB N N 5  
JCR CAE CAD DOUB Y N 6  
JCR CAE CAI SING Y N 7  
JCR CAZ NAS SING Y N 8  
JCR CAZ CAY DOUB Y N 9  
JCR CAM N3  SING N N 10 
JCR CAM CAA SING N N 11 
JCR CAD CAF SING Y N 12 
JCR C2  N3  SING N N 13 
JCR C2  N1  SING N N 14 
JCR NAS CAU DOUB Y N 15 
JCR N3  C4  SING N N 16 
JCR CAI CAT DOUB Y N 17 
JCR N1  C6  SING N N 18 
JCR CAK CAY SING Y N 19 
JCR CAY NAP SING Y N 20 
JCR C4  N9  SING Y N 21 
JCR C4  C5  DOUB Y N 22 
JCR C6  C5  SING N N 23 
JCR C6  O6  DOUB N N 24 
JCR CAF CAJ DOUB Y N 25 
JCR N9  C8  DOUB Y N 26 
JCR C5  N7  SING Y N 27 
JCR CAU NAP SING Y N 28 
JCR CAU CAN SING N N 29 
JCR CAT CAJ SING Y N 30 
JCR CAT CAO SING N N 31 
JCR C8  N7  SING Y N 32 
JCR C8  CAN SING N N 33 
JCR N7  CAO SING N N 34 
JCR N1  H1  SING N N 35 
JCR CAI H2  SING N N 36 
JCR CAE H3  SING N N 37 
JCR CAD H4  SING N N 38 
JCR CAF H5  SING N N 39 
JCR CAJ H6  SING N N 40 
JCR CAO H7  SING N N 41 
JCR CAO H8  SING N N 42 
JCR CAM H9  SING N N 43 
JCR CAM H10 SING N N 44 
JCR CAA H11 SING N N 45 
JCR CAA H12 SING N N 46 
JCR CAA H13 SING N N 47 
JCR CAN H14 SING N N 48 
JCR CAN H15 SING N N 49 
JCR NAP H16 SING N N 50 
JCR CAK H17 SING N N 51 
JCR CAG H18 SING N N 52 
JCR CAH H19 SING N N 53 
JCR CAL H20 SING N N 54 
# 
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 
JCR InChI            InChI                1.06  "InChI=1S/C22H20N6O2/c1-2-27-20-19(21(29)26-22(27)30)28(13-14-8-4-3-5-9-14)18(25-20)12-17-23-15-10-6-7-11-16(15)24-17/h3-11H,2,12-13H2,1H3,(H,23,24)(H,26,29,30)" 
JCR InChIKey         InChI                1.06  KRRLVHYAVVYHJV-UHFFFAOYSA-N                                                                                                                                       
JCR SMILES_CANONICAL CACTVS               3.385 "CCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5ccccc5n4)nc12"                                                                                                           
JCR SMILES           CACTVS               3.385 "CCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5ccccc5n4)nc12"                                                                                                           
JCR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1c2c(n(c(n2)Cc3[nH]c4ccccc4n3)Cc5ccccc5)C(=O)NC1=O"                                                                                                           
JCR SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1c2c(n(c(n2)Cc3[nH]c4ccccc4n3)Cc5ccccc5)C(=O)NC1=O"                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           JCR 
_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        "8-(1~{H}-benzimidazol-2-ylmethyl)-3-ethyl-7-(phenylmethyl)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 
JCR "Create component"  2022-04-26 PDBE 
JCR "Modify descriptor" 2022-08-22 RCSB 
JCR "Initial release"   2022-09-07 RCSB 
# 
