data_LGQ # _chem_comp.id LGQ _chem_comp.name "6-phenyl-~{N}3-[4-(trifluoromethyl)phenyl]-1~{H}-pyrazolo[3,4-d]pyrimidine-3,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 F3 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-15 _chem_comp.pdbx_modified_date 2019-08-30 _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 370.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LGQ _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 6SK5 _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 LGQ N1 N1 N 0 1 N N N 32.783 53.690 115.701 -1.061 -1.078 -0.062 N1 LGQ 1 LGQ N3 N2 N 0 1 Y N N 34.076 50.655 114.755 0.933 1.881 -0.286 N3 LGQ 2 LGQ C4 C1 C 0 1 Y N N 30.832 55.054 115.789 -2.799 0.497 0.508 C4 LGQ 3 LGQ C5 C2 C 0 1 Y N N 29.296 55.055 114.003 -5.088 -0.024 0.035 C5 LGQ 4 LGQ C6 C3 C 0 1 Y N N 29.677 55.508 115.228 -4.135 0.845 0.535 C6 LGQ 5 LGQ C7 C4 C 0 1 Y N N 33.476 52.639 115.110 -0.081 -0.085 -0.126 C7 LGQ 6 LGQ C8 C5 C 0 1 Y N N 34.418 52.688 114.145 1.362 -0.291 -0.060 C8 LGQ 7 LGQ C10 C6 C 0 1 Y N N 34.970 53.699 113.443 2.200 -1.411 0.081 C10 LGQ 8 LGQ C13 C7 C 0 1 Y N N 37.613 50.428 111.102 6.324 -0.964 0.165 C13 LGQ 9 LGQ C15 C8 C 0 1 Y N N 38.664 50.109 110.293 7.695 -0.814 0.188 C15 LGQ 10 LGQ C17 C9 C 0 1 Y N N 39.519 51.087 109.860 8.258 0.444 0.073 C17 LGQ 11 LGQ C1 C10 C 0 1 Y N N 31.215 53.689 113.889 -3.372 -1.595 -0.529 C1 LGQ 12 LGQ C2 C11 C 0 1 Y N N 31.605 54.145 115.122 -2.412 -0.725 -0.028 C2 LGQ 13 LGQ N2 N3 N 0 1 Y N N 33.309 51.365 115.431 -0.289 1.199 -0.263 N2 LGQ 14 LGQ C3 C12 C 0 1 Y N N 30.056 54.148 113.332 -4.707 -1.243 -0.494 C3 LGQ 15 LGQ N4 N4 N 0 1 Y N N 35.949 53.384 112.536 3.514 -1.220 0.102 N4 LGQ 16 LGQ N5 N5 N 0 1 Y N N 35.749 51.076 113.072 3.279 1.082 -0.124 N5 LGQ 17 LGQ N6 N6 N 0 1 N N N 34.566 55.009 113.631 1.669 -2.681 0.194 N6 LGQ 18 LGQ C9 C13 C 0 1 Y N N 34.787 51.427 113.958 1.952 0.985 -0.163 C9 LGQ 19 LGQ C11 C14 C 0 1 Y N N 36.346 52.081 112.369 4.031 0.000 -0.006 C11 LGQ 20 LGQ C12 C15 C 0 1 Y N N 37.421 51.729 111.482 5.505 0.155 0.025 C12 LGQ 21 LGQ C14 C16 C 0 1 Y N N 38.264 52.708 111.048 6.077 1.422 -0.086 C14 LGQ 22 LGQ C16 C17 C 0 1 Y N N 39.318 52.390 110.234 7.451 1.559 -0.067 C16 LGQ 23 LGQ C18 C18 C 0 1 N N N 28.044 55.563 113.404 -6.545 0.360 0.067 C18 LGQ 24 LGQ F1 F1 F 0 1 N N N 27.559 54.671 112.513 -7.328 -0.794 0.182 F1 LGQ 25 LGQ F2 F2 F 0 1 N N N 28.307 56.737 112.778 -6.783 1.196 1.163 F2 LGQ 26 LGQ F3 F3 F 0 1 N N N 27.137 55.757 114.380 -6.876 1.032 -1.114 F3 LGQ 27 LGQ HN1 H1 H 0 1 N N N 33.130 54.115 116.537 -0.803 -2.013 -0.046 HN1 LGQ 28 LGQ H1 H2 H 0 1 N N N 34.142 49.659 114.808 1.038 2.841 -0.379 H1 LGQ 29 LGQ H2 H3 H 0 1 N N N 31.137 55.412 116.761 -2.055 1.176 0.898 H2 LGQ 30 LGQ H3 H4 H 0 1 N N N 29.065 56.226 115.754 -4.436 1.797 0.947 H3 LGQ 31 LGQ H4 H5 H 0 1 N N N 36.936 49.658 111.441 5.885 -1.947 0.251 H4 LGQ 32 LGQ H5 H6 H 0 1 N N N 38.822 49.083 109.994 8.330 -1.681 0.297 H5 LGQ 33 LGQ H6 H7 H 0 1 N N N 40.353 50.831 109.223 9.332 0.557 0.092 H6 LGQ 34 LGQ H7 H8 H 0 1 N N N 31.822 52.969 113.360 -3.075 -2.546 -0.947 H7 LGQ 35 LGQ H8 H9 H 0 1 N N N 29.743 53.792 112.361 -5.454 -1.919 -0.884 H8 LGQ 36 LGQ H9 H10 H 0 1 N N N 35.088 55.610 113.026 0.707 -2.808 0.177 H9 LGQ 37 LGQ H10 H11 H 0 1 N N N 33.592 55.091 113.421 2.257 -3.446 0.291 H10 LGQ 38 LGQ H11 H12 H 0 1 N N N 38.101 53.733 111.346 5.448 2.292 -0.195 H11 LGQ 39 LGQ H12 H13 H 0 1 N N N 39.988 53.163 109.888 7.895 2.539 -0.156 H12 LGQ 40 # # 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 LGQ C17 C16 DOUB Y N 1 LGQ C17 C15 SING Y N 2 LGQ C16 C14 SING Y N 3 LGQ C15 C13 DOUB Y N 4 LGQ C14 C12 DOUB Y N 5 LGQ C13 C12 SING Y N 6 LGQ C12 C11 SING N N 7 LGQ C11 N4 DOUB Y N 8 LGQ C11 N5 SING Y N 9 LGQ F1 C18 SING N N 10 LGQ N4 C10 SING Y N 11 LGQ F2 C18 SING N N 12 LGQ N5 C9 DOUB Y N 13 LGQ C3 C1 DOUB Y N 14 LGQ C3 C5 SING Y N 15 LGQ C18 C5 SING N N 16 LGQ C18 F3 SING N N 17 LGQ C10 N6 SING N N 18 LGQ C10 C8 DOUB Y N 19 LGQ C1 C2 SING Y N 20 LGQ C9 C8 SING Y N 21 LGQ C9 N3 SING Y N 22 LGQ C5 C6 DOUB Y N 23 LGQ C8 C7 SING Y N 24 LGQ N3 N2 SING Y N 25 LGQ C7 N2 DOUB Y N 26 LGQ C7 N1 SING N N 27 LGQ C2 N1 SING N N 28 LGQ C2 C4 DOUB Y N 29 LGQ C6 C4 SING Y N 30 LGQ N1 HN1 SING N N 31 LGQ N3 H1 SING N N 32 LGQ C4 H2 SING N N 33 LGQ C6 H3 SING N N 34 LGQ C13 H4 SING N N 35 LGQ C15 H5 SING N N 36 LGQ C17 H6 SING N N 37 LGQ C1 H7 SING N N 38 LGQ C3 H8 SING N N 39 LGQ N6 H9 SING N N 40 LGQ N6 H10 SING N N 41 LGQ C14 H11 SING N N 42 LGQ C16 H12 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 LGQ InChI InChI 1.03 "InChI=1S/C18H13F3N6/c19-18(20,21)11-6-8-12(9-7-11)23-16-13-14(22)24-15(25-17(13)27-26-16)10-4-2-1-3-5-10/h1-9H,(H4,22,23,24,25,26,27)" LGQ InChIKey InChI 1.03 HYUDDHSPJFCULQ-UHFFFAOYSA-N LGQ SMILES_CANONICAL CACTVS 3.385 "Nc1nc(nc2[nH]nc(Nc3ccc(cc3)C(F)(F)F)c12)c4ccccc4" LGQ SMILES CACTVS 3.385 "Nc1nc(nc2[nH]nc(Nc3ccc(cc3)C(F)(F)F)c12)c4ccccc4" LGQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2nc(c3c(n2)[nH]nc3Nc4ccc(cc4)C(F)(F)F)N" LGQ SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2nc(c3c(n2)[nH]nc3Nc4ccc(cc4)C(F)(F)F)N" # _pdbx_chem_comp_identifier.comp_id LGQ _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 "6-phenyl-~{N}3-[4-(trifluoromethyl)phenyl]-1~{H}-pyrazolo[3,4-d]pyrimidine-3,4-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LGQ "Create component" 2019-08-15 PDBE LGQ "Initial release" 2019-09-04 RCSB ##