data_DD0
# 
_chem_comp.id                                    DD0 
_chem_comp.name                                  "2-azanyl-6-[(1~{S},7~{S})-2,2-bis(fluoranyl)-7-oxidanyl-cycloheptyl]-4-methoxy-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 F2 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-12-14 
_chem_comp.pdbx_modified_date                    2022-10-14 
_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                        328.315 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DD0 
_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        7QI8 
_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 
DD0 N1  N1  N 0 1 Y N N 15.969 -5.291 24.450 4.055  -0.434 0.159  N1  DD0 1  
DD0 C2  C1  C 0 1 Y N N 15.008 -4.461 24.102 3.203  0.560  -0.061 C2  DD0 2  
DD0 C3  C2  C 0 1 Y N N 16.020 -6.476 23.798 3.624  -1.672 0.355  C3  DD0 3  
DD0 C4  C3  C 0 1 Y N N 14.172 -6.000 22.487 1.424  -1.051 0.128  C4  DD0 4  
DD0 C6  C4  C 0 1 N N N 12.917 -4.080 22.557 0.629  1.094  -0.293 C6  DD0 5  
DD0 C8  C5  C 0 1 N N S 11.064 -4.558 20.978 -1.854 0.813  -0.378 C8  DD0 6  
DD0 C11 C6  C 0 1 N N N 8.885  -4.615 18.379 -4.463 -1.247 -0.682 C11 DD0 7  
DD0 C1  C7  C 0 1 N N N 16.044 -2.667 25.259 5.063  2.023  -0.221 C1  DD0 8  
DD0 O1  O1  O 0 1 N N N 14.876 -3.267 24.705 3.649  1.821  -0.261 O1  DD0 9  
DD0 N2  N2  N 0 1 Y N N 15.151 -6.860 22.822 2.330  -1.979 0.340  N2  DD0 10 
DD0 C5  C8  C 0 1 Y N N 14.088 -4.795 23.105 1.826  0.273  -0.084 C5  DD0 11 
DD0 O2  O2  O 0 1 N N N 12.487 -2.964 22.840 0.637  2.292  -0.504 O2  DD0 12 
DD0 N3  N3  N 0 1 N N N 12.326 -4.916 21.669 -0.479 0.335  -0.219 N3  DD0 13 
DD0 C7  C9  C 0 1 N N N 13.074 -6.155 21.459 -0.081 -1.053 0.047  C7  DD0 14 
DD0 C9  C10 C 0 1 N N S 11.220 -4.679 19.446 -2.522 0.033  -1.526 C9  DD0 15 
DD0 O3  O3  O 0 1 N N N 11.183 -6.048 19.053 -1.585 -0.108 -2.596 O3  DD0 16 
DD0 C10 C11 C 0 1 N N N 10.173 -3.879 18.672 -2.981 -1.336 -1.101 C10 DD0 17 
DD0 C12 C12 C 0 1 N N N 8.385  -5.538 19.475 -4.628 -0.723 0.665  C12 DD0 18 
DD0 C13 C13 C 0 1 N N N 8.543  -4.957 20.877 -4.089 0.715  0.807  C13 DD0 19 
DD0 C14 C14 C 0 1 N N N 9.851  -5.293 21.578 -2.594 0.653  0.963  C14 DD0 20 
DD0 F1  F1  F 0 1 N N N 9.718  -4.890 22.861 -2.187 1.673  1.830  F1  DD0 21 
DD0 F2  F2  F 0 1 N N N 10.033 -6.649 21.598 -2.249 -0.580 1.526  F2  DD0 22 
DD0 N4  N4  N 0 1 N N N 17.002 -7.332 24.147 4.546  -2.673 0.581  N4  DD0 23 
DD0 H1  H1  H 0 1 N N N 10.894 -3.490 21.177 -1.829 1.871  -0.642 H1  DD0 24 
DD0 H2  H2  H 0 1 N N N 8.104  -3.864 18.188 -4.989 -0.597 -1.381 H2  DD0 25 
DD0 H3  H3  H 0 1 N N N 9.041  -5.220 17.474 -4.903 -2.243 -0.730 H3  DD0 26 
DD0 H4  H4  H 0 1 N N N 15.780 -1.701 25.715 5.285  3.075  -0.395 H4  DD0 27 
DD0 H5  H5  H 0 1 N N N 16.468 -3.331 26.027 5.445  1.728  0.756  H5  DD0 28 
DD0 H6  H6  H 0 1 N N N 16.786 -2.506 24.463 5.538  1.418  -0.994 H6  DD0 29 
DD0 H7  H7  H 0 1 N N N 12.454 -7.041 21.659 -0.412 -1.700 -0.766 H7  DD0 30 
DD0 H8  H8  H 0 1 N N N 13.480 -6.215 20.439 -0.507 -1.390 0.992  H8  DD0 31 
DD0 H9  H9  H 0 1 N N N 12.206 -4.265 19.187 -3.382 0.598  -1.883 H9  DD0 32 
DD0 H10 H10 H 0 1 N N N 11.837 -6.535 19.540 -1.930 -0.590 -3.360 H10 DD0 33 
DD0 H11 H11 H 0 1 N N N 10.617 -3.576 17.712 -2.382 -1.677 -0.257 H11 DD0 34 
DD0 H12 H12 H 0 1 N N N 9.926  -2.983 19.261 -2.877 -2.032 -1.934 H12 DD0 35 
DD0 H13 H13 H 0 1 N N N 7.318  -5.741 19.300 -5.688 -0.730 0.920  H13 DD0 36 
DD0 H14 H14 H 0 1 N N N 8.951  -6.480 19.422 -4.095 -1.369 1.363  H14 DD0 37 
DD0 H15 H15 H 0 1 N N N 8.470  -3.862 20.801 -4.341 1.290  -0.085 H15 DD0 38 
DD0 H16 H16 H 0 1 N N N 7.718  -5.337 21.497 -4.530 1.187  1.685  H16 DD0 39 
DD0 H17 H17 H 0 1 N N N 16.930 -8.165 23.598 5.494  -2.465 0.595  H17 DD0 40 
DD0 H18 H18 H 0 1 N N N 17.891 -6.903 23.986 4.247  -3.584 0.725  H18 DD0 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 
DD0 C11 C10 SING N N 1  
DD0 C11 C12 SING N N 2  
DD0 C10 C9  SING N N 3  
DD0 O3  C9  SING N N 4  
DD0 C9  C8  SING N N 5  
DD0 C12 C13 SING N N 6  
DD0 C13 C14 SING N N 7  
DD0 C8  C14 SING N N 8  
DD0 C8  N3  SING N N 9  
DD0 C7  N3  SING N N 10 
DD0 C7  C4  SING N N 11 
DD0 C14 F2  SING N N 12 
DD0 C14 F1  SING N N 13 
DD0 N3  C6  SING N N 14 
DD0 C4  N2  DOUB Y N 15 
DD0 C4  C5  SING Y N 16 
DD0 C6  O2  DOUB N N 17 
DD0 C6  C5  SING N N 18 
DD0 N2  C3  SING Y N 19 
DD0 C5  C2  DOUB Y N 20 
DD0 C3  N4  SING N N 21 
DD0 C3  N1  DOUB Y N 22 
DD0 C2  N1  SING Y N 23 
DD0 C2  O1  SING N N 24 
DD0 O1  C1  SING N N 25 
DD0 C8  H1  SING N N 26 
DD0 C11 H2  SING N N 27 
DD0 C11 H3  SING N N 28 
DD0 C1  H4  SING N N 29 
DD0 C1  H5  SING N N 30 
DD0 C1  H6  SING N N 31 
DD0 C7  H7  SING N N 32 
DD0 C7  H8  SING N N 33 
DD0 C9  H9  SING N N 34 
DD0 O3  H10 SING N N 35 
DD0 C10 H11 SING N N 36 
DD0 C10 H12 SING N N 37 
DD0 C12 H13 SING N N 38 
DD0 C12 H14 SING N N 39 
DD0 C13 H15 SING N N 40 
DD0 C13 H16 SING N N 41 
DD0 N4  H17 SING N N 42 
DD0 N4  H18 SING N N 43 
# 
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 
DD0 InChI            InChI                1.06  "InChI=1S/C14H18F2N4O3/c1-23-11-9-7(18-13(17)19-11)6-20(12(9)22)10-8(21)4-2-3-5-14(10,15)16/h8,10,21H,2-6H2,1H3,(H2,17,18,19)/t8-,10-/m0/s1" 
DD0 InChIKey         InChI                1.06  VWSRMVWRUFUXMB-WPRPVWTQSA-N                                                                                                                  
DD0 SMILES_CANONICAL CACTVS               3.385 "COc1nc(N)nc2CN([C@H]3[C@@H](O)CCCCC3(F)F)C(=O)c12"                                                                                          
DD0 SMILES           CACTVS               3.385 "COc1nc(N)nc2CN([CH]3[CH](O)CCCCC3(F)F)C(=O)c12"                                                                                             
DD0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1c2c(nc(n1)N)CN(C2=O)[C@H]3[C@H](CCCCC3(F)F)O"                                                                                           
DD0 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1c2c(nc(n1)N)CN(C2=O)C3C(CCCCC3(F)F)O"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           DD0 
_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        "2-azanyl-6-[(1~{S},7~{S})-2,2-bis(fluoranyl)-7-oxidanyl-cycloheptyl]-4-methoxy-7~{H}-pyrrolo[3,4-d]pyrimidin-5-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 
DD0 "Create component"  2021-12-14 PDBE 
DD0 "Modify descriptor" 2022-08-22 RCSB 
DD0 "Initial release"   2022-10-19 RCSB 
# 
