data_IVW
# 
_chem_comp.id                                    IVW 
_chem_comp.name                                  "8-(1~{H}-benzimidazol-2-ylmethyl)-3-cyclopropyl-7-(phenylmethyl)purine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 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                     2022-04-14 
_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                        412.444 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IVW 
_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        7ZIJ 
_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 
IVW C4  C1  C 0 1 Y N N -19.528 10.186 -17.522 1.285  1.504  0.298  C4  IVW 1  
IVW C5  C2  C 0 1 Y N N -20.113 9.052  -17.102 1.612  0.482  -0.584 C5  IVW 2  
IVW C6  C3  C 0 1 N N N -21.409 8.829  -17.345 2.636  0.694  -1.533 C6  IVW 3  
IVW C8  C4  C 0 1 Y N N -18.048 9.007  -16.529 -0.004 -0.175 0.743  C8  IVW 4  
IVW N1  N1  N 0 1 N N N -22.137 9.762  -18.029 3.273  1.884  -1.560 N1  IVW 5  
IVW N3  N2  N 0 1 N N N -20.219 11.131 -18.187 1.972  2.704  0.216  N3  IVW 6  
IVW CAH C5  C 0 1 Y N N -19.659 4.630  -16.312 3.023  -2.865 -0.602 CAH IVW 7  
IVW CAD C6  C 0 1 Y N N -19.714 3.567  -17.212 3.888  -3.729 0.042  CAD IVW 8  
IVW CAC C7  C 0 1 Y N N -19.484 3.800  -18.565 3.418  -4.556 1.046  CAC IVW 9  
IVW CAE C8  C 0 1 Y N N -19.206 5.094  -19.009 2.084  -4.518 1.405  CAE IVW 10 
IVW CAI C9  C 0 1 Y N N -19.150 6.159  -18.110 1.219  -3.652 0.761  CAI IVW 11 
IVW CAT C10 C 0 1 Y N N -19.377 5.929  -16.756 1.689  -2.822 -0.239 CAT IVW 12 
IVW CAO C11 C 0 1 N N N -19.333 6.972  -15.825 0.747  -1.880 -0.942 CAO IVW 13 
IVW N7  N3  N 0 1 Y N N -19.177 8.312  -16.483 0.777  -0.574 -0.280 N7  IVW 14 
IVW O6  O1  O 0 1 N N N -22.009 7.815  -16.983 2.942  -0.186 -2.317 O6  IVW 15 
IVW C2  C12 C 0 1 N N N -21.514 10.922 -18.445 2.945  2.864  -0.700 C2  IVW 16 
IVW O2  O2  O 0 1 N N N -22.184 11.741 -19.059 3.538  3.924  -0.757 O2  IVW 17 
IVW CBC C13 C 0 1 N N N -19.572 12.401 -18.663 1.641  3.800  1.130  CBC IVW 18 
IVW CAL C14 C 0 1 N N N -18.679 13.165 -17.685 0.792  3.464  2.357  CAL IVW 19 
IVW CAM C15 C 0 1 N N N -20.071 13.689 -17.967 0.181  4.250  1.195  CAM IVW 20 
IVW N9  N4  N 0 1 Y N N -18.244 10.149 -17.162 0.300  1.052  1.079  N9  IVW 21 
IVW CAN C16 C 0 1 N N N -16.703 8.589  -15.939 -1.068 -1.016 1.400  CAN IVW 22 
IVW CAU C17 C 0 1 Y N N -15.594 8.553  -17.003 -2.406 -0.714 0.775  CAU IVW 23 
IVW NAP N5  N 0 1 Y N N -14.291 8.436  -16.732 -3.223 -1.636 0.198  NAP IVW 24 
IVW CAY C18 C 0 1 Y N N -13.646 8.439  -17.898 -4.343 -0.967 -0.253 CAY IVW 25 
IVW CAJ C19 C 0 1 Y N N -12.337 8.350  -18.171 -5.503 -1.356 -0.909 CAJ IVW 26 
IVW CAF C20 C 0 1 Y N N -11.874 8.372  -19.484 -6.457 -0.414 -1.227 CAF IVW 27 
IVW CAG C21 C 0 1 Y N N -12.825 8.487  -20.496 -6.266 0.920  -0.895 CAG IVW 28 
IVW CAK C22 C 0 1 Y N N -14.177 8.581  -20.157 -5.131 1.322  -0.249 CAK IVW 29 
IVW CAZ C23 C 0 1 Y N N -14.559 8.547  -18.878 -4.150 0.384  0.083  CAZ IVW 30 
IVW NAR N6  N 0 1 Y N N -15.769 8.616  -18.320 -2.949 0.467  0.712  NAR IVW 31 
IVW H1  H1  H 0 1 N N N -23.105 9.607  -18.225 3.977  2.034  -2.210 H1  IVW 32 
IVW H2  H2  H 0 1 N N N -19.836 4.451  -15.262 3.389  -2.219 -1.387 H2  IVW 33 
IVW H3  H3  H 0 1 N N N -19.934 2.569  -16.862 4.930  -3.759 -0.238 H3  IVW 34 
IVW H4  H4  H 0 1 N N N -19.521 2.982  -19.269 4.094  -5.231 1.549  H4  IVW 35 
IVW H5  H5  H 0 1 N N N -19.032 5.272  -20.060 1.717  -5.164 2.189  H5  IVW 36 
IVW H6  H6  H 0 1 N N N -18.932 7.156  -18.462 0.176  -3.623 1.041  H6  IVW 37 
IVW H7  H7  H 0 1 N N N -20.267 6.969  -15.245 1.054  -1.767 -1.982 H7  IVW 38 
IVW H8  H8  H 0 1 N N N -18.481 6.808  -15.149 -0.265 -2.283 -0.904 H8  IVW 39 
IVW H9  H9  H 0 1 N N N -19.326 12.479 -19.732 2.409  4.566  1.243  H9  IVW 40 
IVW H10 H10 H 0 1 N N N -18.447 12.730 -16.702 0.478  2.428  2.484  H10 IVW 41 
IVW H11 H11 H 0 1 N N N -17.802 13.713 -18.059 1.000  4.009  3.278  H11 IVW 42 
IVW H12 H12 H 0 1 N N N -20.204 14.613 -18.549 -0.013 5.311  1.352  H12 IVW 43 
IVW H13 H13 H 0 1 N N N -20.849 13.629 -17.192 -0.535 3.731  0.558  H13 IVW 44 
IVW H14 H14 H 0 1 N N N -16.805 7.586  -15.498 -0.834 -2.072 1.263  H14 IVW 45 
IVW H15 H15 H 0 1 N N N -16.420 9.307  -15.155 -1.106 -0.788 2.465  H15 IVW 46 
IVW H16 H16 H 0 1 N N N -13.877 8.360  -15.825 -3.050 -2.587 0.118  H16 IVW 47 
IVW H17 H17 H 0 1 N N N -11.630 8.260  -17.360 -5.656 -2.393 -1.170 H17 IVW 48 
IVW H18 H18 H 0 1 N N N -10.820 8.303  -19.709 -7.359 -0.715 -1.738 H18 IVW 49 
IVW H19 H19 H 0 1 N N N -12.520 8.503  -21.532 -7.021 1.648  -1.150 H19 IVW 50 
IVW H20 H20 H 0 1 N N N -14.919 8.682  -20.935 -4.992 2.362  0.004  H20 IVW 51 
# 
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 
IVW CAG CAK DOUB Y N 1  
IVW CAG CAF SING Y N 2  
IVW CAK CAZ SING Y N 3  
IVW CAF CAJ DOUB Y N 4  
IVW O2  C2  DOUB N N 5  
IVW CAE CAC DOUB Y N 6  
IVW CAE CAI SING Y N 7  
IVW CAZ NAR SING Y N 8  
IVW CAZ CAY DOUB Y N 9  
IVW CBC N3  SING N N 10 
IVW CBC CAM SING N N 11 
IVW CBC CAL SING N N 12 
IVW CAC CAD SING Y N 13 
IVW C2  N3  SING N N 14 
IVW C2  N1  SING N N 15 
IVW NAR CAU DOUB Y N 16 
IVW N3  C4  SING N N 17 
IVW CAJ CAY SING Y N 18 
IVW CAI CAT DOUB Y N 19 
IVW N1  C6  SING N N 20 
IVW CAM CAL SING N N 21 
IVW CAY NAP SING Y N 22 
IVW C4  N9  SING Y N 23 
IVW C4  C5  DOUB Y N 24 
IVW C6  C5  SING N N 25 
IVW C6  O6  DOUB N N 26 
IVW CAD CAH DOUB Y N 27 
IVW N9  C8  DOUB Y N 28 
IVW C5  N7  SING Y N 29 
IVW CAU NAP SING Y N 30 
IVW CAU CAN SING N N 31 
IVW CAT CAH SING Y N 32 
IVW CAT CAO SING N N 33 
IVW C8  N7  SING Y N 34 
IVW C8  CAN SING N N 35 
IVW N7  CAO SING N N 36 
IVW N1  H1  SING N N 37 
IVW CAH H2  SING N N 38 
IVW CAD H3  SING N N 39 
IVW CAC H4  SING N N 40 
IVW CAE H5  SING N N 41 
IVW CAI H6  SING N N 42 
IVW CAO H7  SING N N 43 
IVW CAO H8  SING N N 44 
IVW CBC H9  SING N N 45 
IVW CAL H10 SING N N 46 
IVW CAL H11 SING N N 47 
IVW CAM H12 SING N N 48 
IVW CAM H13 SING N N 49 
IVW CAN H14 SING N N 50 
IVW CAN H15 SING N N 51 
IVW NAP H16 SING N N 52 
IVW CAJ H17 SING N N 53 
IVW CAF H18 SING N N 54 
IVW CAG H19 SING N N 55 
IVW CAK H20 SING N N 56 
# 
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 
IVW InChI            InChI                1.06  "InChI=1S/C23H20N6O2/c30-22-20-21(29(15-10-11-15)23(31)27-22)26-19(28(20)13-14-6-2-1-3-7-14)12-18-24-16-8-4-5-9-17(16)25-18/h1-9,15H,10-13H2,(H,24,25)(H,27,30,31)" 
IVW InChIKey         InChI                1.06  GLUWCNQLKSIYKQ-UHFFFAOYSA-N                                                                                                                                         
IVW SMILES_CANONICAL CACTVS               3.385 "O=C1NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5ccccc5n4)nc2N1C6CC6"                                                                                                            
IVW SMILES           CACTVS               3.385 "O=C1NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5ccccc5n4)nc2N1C6CC6"                                                                                                            
IVW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Cn2c(nc3c2C(=O)NC(=O)N3C4CC4)Cc5[nH]c6ccccc6n5"                                                                                                          
IVW SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Cn2c(nc3c2C(=O)NC(=O)N3C4CC4)Cc5[nH]c6ccccc6n5"                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           IVW 
_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-cyclopropyl-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 
IVW "Create component"  2022-04-14 PDBE 
IVW "Modify descriptor" 2022-08-22 RCSB 
IVW "Initial release"   2022-09-07 RCSB 
# 
