data_FU7 # _chem_comp.id FU7 _chem_comp.name "2-amino-4-{2,4-dichloro-6-[2-(1H-pyrazol-1-yl)ethoxy]phenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 Cl2 F2 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-21 _chem_comp.pdbx_modified_date 2011-06-04 _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 512.340 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FU7 _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 3R4P _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 FU7 C1 C1 C 0 1 Y N N 13.798 -1.069 51.667 -2.433 -1.281 0.036 C1 FU7 1 FU7 F1 F1 F 0 1 N N N 17.649 -7.776 54.326 6.953 -1.363 1.006 F1 FU7 2 FU7 N1 N1 N 0 1 N N N 16.320 -4.778 51.502 2.098 -0.788 0.264 N1 FU7 3 FU7 O1 O1 O 0 1 N N N 15.189 -6.459 52.608 2.742 0.651 1.829 O1 FU7 4 FU7 CL1 CL1 CL 0 0 N N N 12.820 -0.764 49.078 -3.216 -3.802 0.684 CL1 FU7 5 FU7 C2 C2 C 0 1 Y N N 13.568 -1.172 53.099 -2.543 0.113 0.085 C2 FU7 6 FU7 F2 F2 F 0 1 N N N 19.361 -8.200 53.049 6.849 0.338 -0.516 F2 FU7 7 FU7 N2 N2 N 0 1 Y N N 17.652 -1.748 49.919 0.588 -3.086 -2.221 N2 FU7 8 FU7 O2 O2 O 0 1 N N N 14.718 -1.276 53.867 -1.661 0.890 -0.595 O2 FU7 9 FU7 CL2 CL2 CL 0 0 N N N 9.543 -1.016 53.353 -5.718 0.644 2.452 CL2 FU7 10 FU7 C3 C3 C 0 1 Y N N 12.235 -1.150 53.610 -3.555 0.697 0.829 C3 FU7 11 FU7 N3 N3 N 0 1 Y N N 15.785 -0.246 50.439 -1.653 -2.795 -1.719 N3 FU7 12 FU7 C4 C4 C 0 1 Y N N 11.144 -1.016 52.726 -4.453 -0.095 1.521 C4 FU7 13 FU7 N4 N4 N 0 1 N N N 17.688 0.523 49.241 -1.032 -4.265 -3.423 N4 FU7 14 FU7 C5 C5 C 0 1 Y N N 11.345 -0.883 51.333 -4.347 -1.475 1.476 C5 FU7 15 FU7 N5 N5 N 0 1 N N N 17.239 -6.946 51.666 4.352 -0.314 0.641 N5 FU7 16 FU7 C6 C6 C 0 1 Y N N 12.659 -0.899 50.804 -3.344 -2.072 0.738 C6 FU7 17 FU7 N6 N6 N 0 1 Y N N 16.933 -2.394 55.240 -0.935 4.460 -1.226 N6 FU7 18 FU7 C7 C7 C 0 1 Y N N 15.732 -2.556 51.149 -0.016 -1.613 -0.515 C7 FU7 19 FU7 N7 N7 N 0 1 Y N N 16.785 -3.699 55.536 -2.106 5.168 -1.525 N7 FU7 20 FU7 C8 C8 C 0 1 N N N 15.256 -3.819 51.768 0.648 -0.691 0.471 C8 FU7 21 FU7 C9 C9 C 0 1 N N N 17.434 -4.162 50.739 2.307 -1.744 -0.829 C9 FU7 22 FU7 C10 C10 C 0 1 Y N N 16.973 -2.731 50.558 0.953 -2.226 -1.281 C10 FU7 23 FU7 C11 C11 C 0 1 Y N N 17.029 -0.512 49.880 -0.692 -3.361 -2.431 C11 FU7 24 FU7 C12 C12 C 0 1 Y N N 15.146 -1.273 51.070 -1.358 -1.915 -0.762 C12 FU7 25 FU7 C13 C13 C 0 1 N N N 16.187 -6.088 51.966 3.053 -0.122 0.943 C13 FU7 26 FU7 C14 C14 C 0 1 N N N 14.638 -1.376 55.295 -1.835 2.305 -0.499 C14 FU7 27 FU7 C15 C15 C 0 1 N N N 16.059 -1.416 55.850 -0.757 3.009 -1.325 C15 FU7 28 FU7 C16 C16 C 0 1 Y N N 17.949 -2.140 54.361 0.001 5.350 -0.836 C16 FU7 29 FU7 C17 C17 C 0 1 Y N N 18.497 -3.358 54.064 -0.555 6.582 -0.886 C17 FU7 30 FU7 C18 C18 C 0 1 Y N N 17.743 -4.282 54.813 -1.879 6.440 -1.316 C18 FU7 31 FU7 C19 C19 C 0 1 N N N 17.224 -8.348 52.091 5.390 0.410 1.379 C19 FU7 32 FU7 C20 C20 C 0 1 N N N 18.088 -8.566 53.315 6.767 0.014 0.843 C20 FU7 33 FU7 C21 C21 C 0 1 N N N 18.077 -10.003 53.789 7.851 0.769 1.614 C21 FU7 34 FU7 H3 H3 H 0 1 N N N 12.062 -1.236 54.673 -3.642 1.773 0.869 H3 FU7 35 FU7 HN4 HN4 H 0 1 N N N 18.563 0.193 48.887 -0.338 -4.687 -3.953 HN4 FU7 36 FU7 HN4A HN4A H 0 0 N N N 17.127 0.858 48.484 -1.964 -4.476 -3.588 HN4A FU7 37 FU7 H5 H5 H 0 1 N N N 10.498 -0.769 50.673 -5.052 -2.087 2.019 H5 FU7 38 FU7 HN5 HN5 H 0 1 N N N 18.022 -6.599 51.150 4.600 -0.930 -0.066 HN5 FU7 39 FU7 H8 H8 H 0 1 N N N 14.305 -4.146 51.322 0.399 -0.995 1.488 H8 FU7 40 FU7 H9 H9 H 0 1 N N N 18.384 -4.216 51.291 2.820 -1.253 -1.656 H9 FU7 41 FU7 H14 H14 H 0 1 N N N 14.101 -0.506 55.702 -2.820 2.577 -0.879 H14 FU7 42 FU7 H14A H14A H 0 0 N N N 14.100 -2.293 55.577 -1.752 2.611 0.544 H14A FU7 43 FU7 H15 H15 H 0 1 N N N 15.991 -1.654 56.922 -0.840 2.703 -2.367 H15 FU7 44 FU7 H15A H15A H 0 0 N N N 16.507 -0.424 55.689 0.228 2.737 -0.944 H15A FU7 45 FU7 H16 H16 H 0 1 N N N 18.256 -1.177 53.980 1.013 5.120 -0.537 H16 FU7 46 FU7 H17 H17 H 0 1 N N N 19.325 -3.565 53.402 -0.066 7.511 -0.633 H17 FU7 47 FU7 H18 H18 H 0 1 N N N 17.921 -5.347 54.803 -2.588 7.242 -1.458 H18 FU7 48 FU7 H19 H19 H 0 1 N N N 16.190 -8.634 52.332 5.246 1.482 1.252 H19 FU7 49 FU7 H19A H19A H 0 0 N N N 17.608 -8.971 51.270 5.326 0.157 2.438 H19A FU7 50 FU7 H21 H21 H 0 1 N N N 17.044 -10.309 54.008 7.707 1.842 1.487 H21 FU7 51 FU7 H21A H21A H 0 0 N N N 18.493 -10.651 53.004 7.787 0.517 2.672 H21A FU7 52 FU7 H21B H21B H 0 0 N N N 18.687 -10.093 54.700 8.833 0.487 1.232 H21B FU7 53 FU7 H20 H20 H 0 1 N N N 15.094 -3.695 52.849 0.318 0.334 0.300 H20 FU7 54 FU7 H211 H211 H 0 0 N N N 17.591 -4.664 49.773 2.901 -2.586 -0.474 H211 FU7 55 # 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 FU7 C1 C2 SING Y N 1 FU7 N1 C8 SING N N 2 FU7 N1 C13 SING N N 3 FU7 CL1 C6 SING N N 4 FU7 C2 C3 DOUB Y N 5 FU7 C2 O2 SING N N 6 FU7 F2 C20 SING N N 7 FU7 N2 C10 SING Y N 8 FU7 O2 C14 SING N N 9 FU7 C3 H3 SING N N 10 FU7 N3 C12 DOUB Y N 11 FU7 C4 CL2 SING N N 12 FU7 C4 C3 SING Y N 13 FU7 N4 C11 SING N N 14 FU7 N4 HN4 SING N N 15 FU7 N4 HN4A SING N N 16 FU7 C5 C4 DOUB Y N 17 FU7 C5 H5 SING N N 18 FU7 N5 C13 SING N N 19 FU7 N5 C19 SING N N 20 FU7 N5 HN5 SING N N 21 FU7 C6 C1 DOUB Y N 22 FU7 C6 C5 SING Y N 23 FU7 N6 N7 SING Y N 24 FU7 N6 C15 SING N N 25 FU7 C7 C8 SING N N 26 FU7 C8 H8 SING N N 27 FU7 C9 N1 SING N N 28 FU7 C9 H9 SING N N 29 FU7 C10 C7 DOUB Y N 30 FU7 C10 C9 SING N N 31 FU7 C11 N2 DOUB Y N 32 FU7 C11 N3 SING Y N 33 FU7 C12 C1 SING Y N 34 FU7 C12 C7 SING Y N 35 FU7 C13 O1 DOUB N N 36 FU7 C14 C15 SING N N 37 FU7 C14 H14 SING N N 38 FU7 C14 H14A SING N N 39 FU7 C15 H15 SING N N 40 FU7 C15 H15A SING N N 41 FU7 C16 N6 SING Y N 42 FU7 C16 H16 SING N N 43 FU7 C17 C16 DOUB Y N 44 FU7 C17 C18 SING Y N 45 FU7 C17 H17 SING N N 46 FU7 C18 N7 DOUB Y N 47 FU7 C18 H18 SING N N 48 FU7 C19 C20 SING N N 49 FU7 C19 H19 SING N N 50 FU7 C19 H19A SING N N 51 FU7 C20 F1 SING N N 52 FU7 C20 C21 SING N N 53 FU7 C21 H21 SING N N 54 FU7 C21 H21A SING N N 55 FU7 C21 H21B SING N N 56 FU7 C8 H20 SING N N 57 FU7 C9 H211 SING N N 58 # 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 FU7 SMILES ACDLabs 12.01 "FC(F)(C)CNC(=O)N4Cc1c(nc(nc1c3c(OCCn2nccc2)cc(Cl)cc3Cl)N)C4" FU7 SMILES_CANONICAL CACTVS 3.370 "CC(F)(F)CNC(=O)N1Cc2nc(N)nc(c2C1)c3c(Cl)cc(Cl)cc3OCCn4cccn4" FU7 SMILES CACTVS 3.370 "CC(F)(F)CNC(=O)N1Cc2nc(N)nc(c2C1)c3c(Cl)cc(Cl)cc3OCCn4cccn4" FU7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(CNC(=O)N1Cc2c(nc(nc2c3c(cc(cc3Cl)Cl)OCCn4cccn4)N)C1)(F)F" FU7 SMILES "OpenEye OEToolkits" 1.7.0 "CC(CNC(=O)N1Cc2c(nc(nc2c3c(cc(cc3Cl)Cl)OCCn4cccn4)N)C1)(F)F" FU7 InChI InChI 1.03 "InChI=1S/C21H21Cl2F2N7O2/c1-21(24,25)11-27-20(33)31-9-13-15(10-31)29-19(26)30-18(13)17-14(23)7-12(22)8-16(17)34-6-5-32-4-2-3-28-32/h2-4,7-8H,5-6,9-11H2,1H3,(H,27,33)(H2,26,29,30)" FU7 InChIKey InChI 1.03 RIVRSBWWXQQZLY-UHFFFAOYSA-N # 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 FU7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-4-{2,4-dichloro-6-[2-(1H-pyrazol-1-yl)ethoxy]phenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide" FU7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-azanyl-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FU7 "Create component" 2011-03-21 RCSB FU7 "Modify aromatic_flag" 2011-06-04 RCSB FU7 "Modify descriptor" 2011-06-04 RCSB #