data_DVF
# 
_chem_comp.id                                    DVF 
_chem_comp.name                                  "5-methyl-2-(2-propan-2-ylphenyl)-~{N}-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H23 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-12-20 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        357.452 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DVF 
_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        7QIE 
_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 
DVF C1  C1  C 0 1 N N N 16.676 -26.562 64.939 -3.903 -0.148 1.232  C1  DVF 1  
DVF C2  C2  C 0 1 N N N 16.296 -28.050 64.934 -5.125 -0.954 0.787  C2  DVF 2  
DVF C3  C3  C 0 1 Y N N 16.368 -25.883 63.614 -3.701 1.015  0.295  C3  DVF 3  
DVF C7  C4  C 0 1 Y N N 14.783 -25.314 61.890 -4.452 3.095  -0.623 C7  DVF 4  
DVF C8  C5  C 0 1 Y N N 15.065 -25.857 63.131 -4.637 2.028  0.237  C8  DVF 5  
DVF C9  C6  C 0 1 Y N N 18.770 -25.191 63.362 -1.552 -0.009 -0.448 C9  DVF 6  
DVF C10 C7  C 0 1 Y N N 20.077 -24.426 65.090 0.674  -0.614 -0.251 C10 DVF 7  
DVF C11 C8  C 0 1 N N N 18.938 -23.798 67.176 2.373  1.143  0.094  C11 DVF 8  
DVF C12 C9  C 0 1 Y N N 18.609 -24.922 68.118 3.871  1.258  0.218  C12 DVF 9  
DVF C13 C10 C 0 1 Y N N 19.205 -26.162 68.020 4.627  1.568  -0.897 C13 DVF 10 
DVF C14 C11 C 0 1 Y N N 18.764 -27.175 68.853 6.004  1.672  -0.772 C14 DVF 11 
DVF C15 C12 C 0 1 Y N N 17.752 -26.931 69.745 6.571  1.458  0.475  C15 DVF 12 
DVF C16 C13 C 0 1 Y N N 17.225 -25.671 69.788 5.751  1.152  1.544  C16 DVF 13 
DVF C19 C14 C 0 1 Y N N 23.217 -25.066 63.279 0.102  -4.192 -0.425 C19 DVF 14 
DVF C20 C15 C 0 1 Y N N 22.264 -25.515 62.436 -1.152 -3.719 -0.544 C20 DVF 15 
DVF C21 C16 C 0 1 Y N N 21.023 -25.261 63.057 -1.067 -2.263 -0.489 C21 DVF 16 
DVF C   C17 C 0 1 N N N 16.016 -25.849 66.114 -4.127 0.375  2.652  C   DVF 17 
DVF C6  C18 C 0 1 Y N N 15.801 -24.825 61.107 -3.330 3.155  -1.429 C6  DVF 18 
DVF C5  C19 C 0 1 Y N N 17.109 -24.857 61.564 -2.384 2.152  -1.375 C5  DVF 19 
DVF C4  C20 C 0 1 Y N N 17.403 -25.348 62.838 -2.565 1.073  -0.510 C4  DVF 20 
DVF N4  N1  N 0 1 Y N N 19.795 -25.518 62.569 -1.954 -1.266 -0.536 N4  DVF 21 
DVF N   N2  N 0 1 Y N N 18.859 -24.679 64.589 -0.271 0.317  -0.312 N   DVF 22 
DVF C17 C21 C 0 1 Y N N 21.269 -24.682 64.300 0.298  -1.961 -0.334 C17 DVF 23 
DVF N3  N3  N 0 1 Y N N 22.645 -24.556 64.417 0.980  -3.155 -0.299 N3  DVF 24 
DVF C18 C22 C 0 1 N N N 23.415 -24.020 65.529 2.430  -3.293 -0.148 C18 DVF 25 
DVF N1  N4  N 0 1 N N N 20.124 -24.023 66.372 2.006  -0.260 -0.109 N1  DVF 26 
DVF N2  N5  N 0 1 Y N N 17.641 -24.662 69.004 4.444  1.066  1.390  N2  DVF 27 
DVF H1  H1  H 0 1 N N N 17.764 -26.505 65.091 -3.020 -0.786 1.214  H1  DVF 28 
DVF H2  H2  H 0 1 N N N 16.538 -28.494 65.911 -6.008 -0.315 0.804  H2  DVF 29 
DVF H3  H3  H 0 1 N N N 15.218 -28.152 64.741 -4.966 -1.326 -0.225 H3  DVF 30 
DVF H4  H4  H 0 1 N N N 16.860 -28.570 64.146 -5.272 -1.795 1.464  H4  DVF 31 
DVF H5  H5  H 0 1 N N N 13.763 -25.274 61.537 -5.188 3.885  -0.665 H5  DVF 32 
DVF H6  H6  H 0 1 N N N 14.265 -26.265 63.730 -5.516 1.986  0.863  H6  DVF 33 
DVF H7  H7  H 0 1 N N N 19.092 -22.885 67.769 1.904  1.513  1.005  H7  DVF 34 
DVF H8  H8  H 0 1 N N N 18.084 -23.655 66.498 2.033  1.735  -0.756 H8  DVF 35 
DVF H9  H9  H 0 1 N N N 19.998 -26.338 67.309 4.151  1.727  -1.853 H9  DVF 36 
DVF H10 H10 H 0 1 N N N 19.216 -28.155 68.801 6.620  1.912  -1.626 H10 DVF 37 
DVF H11 H11 H 0 1 N N N 17.382 -27.711 70.394 7.641  1.531  0.608  H11 DVF 38 
DVF H12 H12 H 0 1 N N N 16.429 -25.475 70.492 6.186  0.984  2.519  H12 DVF 39 
DVF H13 H13 H 0 1 N N N 24.279 -25.103 63.086 0.374  -5.237 -0.429 H13 DVF 40 
DVF H14 H14 H 0 1 N N N 22.421 -25.979 61.473 -2.052 -4.305 -0.659 H14 DVF 41 
DVF H15 H15 H 0 1 N N N 16.265 -26.373 67.048 -3.256 0.949  2.969  H15 DVF 42 
DVF H16 H16 H 0 1 N N N 16.381 -24.813 66.166 -5.010 1.014  2.670  H16 DVF 43 
DVF H17 H17 H 0 1 N N N 14.925 -25.846 65.975 -4.273 -0.466 3.330  H17 DVF 44 
DVF H18 H18 H 0 1 N N N 15.581 -24.415 60.133 -3.191 3.991  -2.099 H18 DVF 45 
DVF H19 H19 H 0 1 N N N 17.907 -24.500 60.930 -1.508 2.199  -2.005 H19 DVF 46 
DVF H20 H20 H 0 1 N N N 22.730 -23.675 66.317 2.909  -3.183 -1.121 H20 DVF 47 
DVF H21 H21 H 0 1 N N N 24.072 -24.805 65.932 2.800  -2.521 0.527  H21 DVF 48 
DVF H22 H22 H 0 1 N N N 24.026 -23.175 65.178 2.661  -4.276 0.262  H22 DVF 49 
DVF H23 H23 H 0 1 N N N 20.659 -24.714 66.858 2.696  -0.942 -0.145 H23 DVF 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 
DVF C6  C5  DOUB Y N 1  
DVF C6  C7  SING Y N 2  
DVF C5  C4  SING Y N 3  
DVF C7  C8  DOUB Y N 4  
DVF C20 C21 SING Y N 5  
DVF C20 C19 DOUB Y N 6  
DVF N4  C21 DOUB Y N 7  
DVF N4  C9  SING Y N 8  
DVF C4  C9  SING N N 9  
DVF C4  C3  DOUB Y N 10 
DVF C21 C17 SING Y N 11 
DVF C8  C3  SING Y N 12 
DVF C19 N3  SING Y N 13 
DVF C9  N   DOUB Y N 14 
DVF C3  C1  SING N N 15 
DVF C17 N3  SING Y N 16 
DVF C17 C10 DOUB Y N 17 
DVF N3  C18 SING N N 18 
DVF N   C10 SING Y N 19 
DVF C2  C1  SING N N 20 
DVF C1  C   SING N N 21 
DVF C10 N1  SING N N 22 
DVF N1  C11 SING N N 23 
DVF C11 C12 SING N N 24 
DVF C13 C12 DOUB Y N 25 
DVF C13 C14 SING Y N 26 
DVF C12 N2  SING Y N 27 
DVF C14 C15 DOUB Y N 28 
DVF N2  C16 DOUB Y N 29 
DVF C15 C16 SING Y N 30 
DVF C1  H1  SING N N 31 
DVF C2  H2  SING N N 32 
DVF C2  H3  SING N N 33 
DVF C2  H4  SING N N 34 
DVF C7  H5  SING N N 35 
DVF C8  H6  SING N N 36 
DVF C11 H7  SING N N 37 
DVF C11 H8  SING N N 38 
DVF C13 H9  SING N N 39 
DVF C14 H10 SING N N 40 
DVF C15 H11 SING N N 41 
DVF C16 H12 SING N N 42 
DVF C19 H13 SING N N 43 
DVF C20 H14 SING N N 44 
DVF C   H15 SING N N 45 
DVF C   H16 SING N N 46 
DVF C   H17 SING N N 47 
DVF C6  H18 SING N N 48 
DVF C5  H19 SING N N 49 
DVF C18 H20 SING N N 50 
DVF C18 H21 SING N N 51 
DVF C18 H22 SING N N 52 
DVF N1  H23 SING N N 53 
# 
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 
DVF InChI            InChI                1.06  "InChI=1S/C22H23N5/c1-15(2)17-9-4-5-10-18(17)21-25-19-11-13-27(3)20(19)22(26-21)24-14-16-8-6-7-12-23-16/h4-13,15H,14H2,1-3H3,(H,24,25,26)" 
DVF InChIKey         InChI                1.06  XIEZMAUGHWKZDR-UHFFFAOYSA-N                                                                                                                
DVF SMILES_CANONICAL CACTVS               3.385 "CC(C)c1ccccc1c2nc(NCc3ccccn3)c4n(C)ccc4n2"                                                                                                
DVF SMILES           CACTVS               3.385 "CC(C)c1ccccc1c2nc(NCc3ccccn3)c4n(C)ccc4n2"                                                                                                
DVF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)c1ccccc1c2nc3ccn(c3c(n2)NCc4ccccn4)C"                                                                                                
DVF SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)c1ccccc1c2nc3ccn(c3c(n2)NCc4ccccn4)C"                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           DVF 
_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        "5-methyl-2-(2-propan-2-ylphenyl)-~{N}-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DVF "Create component"  2021-12-20 PDBE 
DVF "Initial release"   2022-05-18 RCSB 
DVF "Modify descriptor" 2022-08-22 RCSB 
# 
