data_FKV # _chem_comp.id FKV _chem_comp.name "3-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 F6 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-06 _chem_comp.pdbx_modified_date 2018-09-14 _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 406.282 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FKV _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 6CYB _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 FKV C2 C1 C 0 1 Y N N 32.813 -6.865 14.382 1.880 0.785 -0.309 C2 FKV 1 FKV C3 C2 C 0 1 N N S 29.753 -4.931 14.268 -0.552 -0.957 1.723 C3 FKV 2 FKV C5 C3 C 0 1 Y N N 29.816 -3.061 16.001 -2.142 0.743 0.803 C5 FKV 3 FKV C7 C4 C 0 1 Y N N 30.731 -0.889 15.478 -4.266 0.106 -0.102 C7 FKV 4 FKV C9 C5 C 0 1 Y N N 30.664 -2.630 13.809 -2.786 -1.563 0.770 C9 FKV 5 FKV C10 C6 C 0 1 N N N 31.148 0.480 15.913 -5.576 0.482 -0.743 C10 FKV 6 FKV C11 C7 C 0 1 N N N 28.825 -5.745 15.169 -0.431 -0.262 3.080 C11 FKV 7 FKV C12 C8 C 0 1 N N N 33.859 -7.586 15.186 2.504 2.000 -0.945 C12 FKV 8 FKV C13 C9 C 0 1 N N N 34.987 -6.716 15.602 3.554 2.588 0.000 C13 FKV 9 FKV C15 C10 C 0 1 N N N 31.562 -6.479 10.513 2.745 -3.250 -0.300 C15 FKV 10 FKV O1 O1 O 0 1 N N N 34.333 -8.147 11.923 4.229 -0.518 -1.804 O1 FKV 11 FKV C14 C11 C 0 1 N N N 33.284 -7.499 11.856 3.453 -1.179 -1.138 C14 FKV 12 FKV C1 C12 C 0 1 Y N N 32.611 -6.901 12.983 2.338 -0.542 -0.432 C1 FKV 13 FKV N2 N1 N 0 1 N N N 32.683 -7.250 10.623 3.599 -2.518 -1.034 N2 FKV 14 FKV O O2 O 0 1 N N N 31.116 -6.267 9.321 2.914 -4.452 -0.233 O FKV 15 FKV N3 N2 N 0 1 N N N 30.931 -5.925 11.527 1.711 -2.705 0.362 N3 FKV 16 FKV C C13 C 0 1 Y N N 31.453 -6.136 12.746 1.479 -1.347 0.316 C FKV 17 FKV N1 N3 N 0 1 Y N N 31.014 -5.691 13.948 0.553 -0.537 0.858 N1 FKV 18 FKV N N4 N 0 1 Y N N 31.866 -6.122 14.947 0.823 0.778 0.456 N FKV 19 FKV F5 F1 F 0 1 N N N 35.531 -6.076 14.586 2.945 2.953 1.205 F5 FKV 20 FKV F4 F2 F 0 1 N N N 35.960 -7.436 16.156 4.544 1.631 0.250 F4 FKV 21 FKV F3 F3 F 0 1 N N N 34.607 -5.790 16.497 4.134 3.716 -0.590 F3 FKV 22 FKV C4 C14 C 0 1 Y N N 30.076 -3.513 14.710 -1.863 -0.582 1.081 C4 FKV 23 FKV C8 C15 C 0 1 Y N N 30.988 -1.336 14.188 -3.984 -1.219 0.171 C8 FKV 24 FKV F2 F4 F 0 1 N N N 30.293 1.392 15.593 -5.950 1.763 -0.324 F2 FKV 25 FKV F1 F5 F 0 1 N N N 31.265 0.572 17.231 -5.435 0.469 -2.135 F1 FKV 26 FKV F F6 F 0 1 N N N 32.312 0.872 15.375 -6.561 -0.438 -0.365 F FKV 27 FKV C6 C16 C 0 1 Y N N 30.130 -1.763 16.379 -3.344 1.087 0.214 C6 FKV 28 FKV H1 H1 H 0 1 N N N 29.218 -4.827 13.313 -0.513 -2.038 1.863 H1 FKV 29 FKV H2 H2 H 0 1 N N N 29.364 -3.730 16.718 -1.422 1.510 1.049 H2 FKV 30 FKV H3 H3 H 0 1 N N N 30.871 -2.957 12.801 -2.566 -2.598 0.983 H3 FKV 31 FKV H4 H4 H 0 1 N N N 27.917 -5.162 15.383 -1.254 -0.575 3.724 H4 FKV 32 FKV H5 H5 H 0 1 N N N 28.549 -6.681 14.661 0.517 -0.533 3.544 H5 FKV 33 FKV H6 H6 H 0 1 N N N 29.341 -5.978 16.112 -0.471 0.818 2.940 H6 FKV 34 FKV H7 H7 H 0 1 N N N 33.383 -7.996 16.089 2.979 1.715 -1.884 H7 FKV 35 FKV H8 H8 H 0 1 N N N 34.260 -8.410 14.577 1.733 2.745 -1.139 H8 FKV 36 FKV H9 H9 H 0 1 N N N 33.084 -7.647 9.797 4.332 -2.957 -1.494 H9 FKV 37 FKV H10 H10 H 0 1 N N N 30.106 -5.376 11.396 1.120 -3.274 0.880 H10 FKV 38 FKV H11 H11 H 0 1 N N N 31.445 -0.668 13.473 -4.705 -1.986 -0.072 H11 FKV 39 FKV H12 H12 H 0 1 N N N 29.906 -1.428 17.381 -3.564 2.123 0.001 H12 FKV 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 FKV O C15 DOUB N N 1 FKV C15 N2 SING N N 2 FKV C15 N3 SING N N 3 FKV N2 C14 SING N N 4 FKV N3 C SING N N 5 FKV C14 O1 DOUB N N 6 FKV C14 C1 SING N N 7 FKV C C1 DOUB Y N 8 FKV C N1 SING Y N 9 FKV C1 C2 SING Y N 10 FKV C9 C8 DOUB Y N 11 FKV C9 C4 SING Y N 12 FKV N1 C3 SING N N 13 FKV N1 N SING Y N 14 FKV C8 C7 SING Y N 15 FKV C3 C4 SING N N 16 FKV C3 C11 SING N N 17 FKV C2 N DOUB Y N 18 FKV C2 C12 SING N N 19 FKV F5 C13 SING N N 20 FKV C4 C5 DOUB Y N 21 FKV C12 C13 SING N N 22 FKV F C10 SING N N 23 FKV C7 C10 SING N N 24 FKV C7 C6 DOUB Y N 25 FKV F2 C10 SING N N 26 FKV C13 F4 SING N N 27 FKV C13 F3 SING N N 28 FKV C10 F1 SING N N 29 FKV C5 C6 SING Y N 30 FKV C3 H1 SING N N 31 FKV C5 H2 SING N N 32 FKV C9 H3 SING N N 33 FKV C11 H4 SING N N 34 FKV C11 H5 SING N N 35 FKV C11 H6 SING N N 36 FKV C12 H7 SING N N 37 FKV C12 H8 SING N N 38 FKV N2 H9 SING N N 39 FKV N3 H10 SING N N 40 FKV C8 H11 SING N N 41 FKV C6 H12 SING N N 42 # 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 FKV SMILES ACDLabs 12.01 "c2(nn(C(c1ccc(C(F)(F)F)cc1)C)c3c2C(=O)NC(N3)=O)CC(F)(F)F" FKV InChI InChI 1.03 "InChI=1S/C16H12F6N4O2/c1-7(8-2-4-9(5-3-8)16(20,21)22)26-12-11(13(27)24-14(28)23-12)10(25-26)6-15(17,18)19/h2-5,7H,6H2,1H3,(H2,23,24,27,28)/t7-/m0/s1" FKV InChIKey InChI 1.03 OQMRFLKHFNZIRH-ZETCQYMHSA-N FKV SMILES_CANONICAL CACTVS 3.385 "C[C@H](n1nc(CC(F)(F)F)c2C(=O)NC(=O)Nc12)c3ccc(cc3)C(F)(F)F" FKV SMILES CACTVS 3.385 "C[CH](n1nc(CC(F)(F)F)c2C(=O)NC(=O)Nc12)c3ccc(cc3)C(F)(F)F" FKV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](c1ccc(cc1)C(F)(F)F)n2c3c(c(n2)CC(F)(F)F)C(=O)NC(=O)N3" FKV SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccc(cc1)C(F)(F)F)n2c3c(c(n2)CC(F)(F)F)C(=O)NC(=O)N3" # 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 FKV "SYSTEMATIC NAME" ACDLabs 12.01 "3-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione" FKV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[(1~{S})-1-[4-(trifluoromethyl)phenyl]ethyl]-3-[2,2,2-tris(fluoranyl)ethyl]-7~{H}-pyrazolo[3,4-d]pyrimidine-4,6-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 FKV "Create component" 2018-04-06 RCSB FKV "Initial release" 2018-09-19 RCSB #