data_6Y8 # _chem_comp.id 6Y8 _chem_comp.name "(6~{R})-5-(5-fluoranyl-2-methoxy-pyrimidin-4-yl)-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 F N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-22 _chem_comp.pdbx_modified_date 2016-09-16 _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 431.484 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6Y8 _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 5KYJ _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 6Y8 C10 C1 C 0 1 Y N N 6.261 46.332 -26.533 4.157 -0.437 2.738 C10 6Y8 1 6Y8 C12 C2 C 0 1 Y N N 6.623 42.349 -23.876 0.069 -1.214 1.749 C12 6Y8 2 6Y8 C13 C3 C 0 1 Y N N 6.175 42.097 -22.609 -1.082 -1.399 1.067 C13 6Y8 3 6Y8 C15 C4 C 0 1 Y N N 5.617 41.224 -19.160 -3.699 -0.031 0.130 C15 6Y8 4 6Y8 C19 C5 C 0 1 N N N 4.226 42.261 -14.950 -3.700 4.521 -0.948 C19 6Y8 5 6Y8 F F1 F 0 1 N N N 6.368 38.892 -19.668 -5.254 -0.785 1.780 F 6Y8 6 6Y8 C16 C6 C 0 1 Y N N 6.067 39.860 -18.794 -4.727 0.217 1.044 C16 6Y8 7 6Y8 C17 C7 C 0 1 Y N N 6.148 39.550 -17.460 -5.191 1.512 1.176 C17 6Y8 8 6Y8 N3 N1 N 0 1 Y N N 5.859 40.470 -16.553 -4.652 2.472 0.438 N3 6Y8 9 6Y8 C18 C8 C 0 1 Y N N 5.476 41.701 -16.895 -3.680 2.207 -0.419 C18 6Y8 10 6Y8 O2 O1 O 0 1 N N N 5.222 42.574 -15.898 -3.155 3.217 -1.154 O2 6Y8 11 6Y8 N4 N2 N 0 1 Y N N 5.367 42.096 -18.169 -3.206 0.982 -0.576 N4 6Y8 12 6Y8 N2 N3 N 0 1 N N N 5.543 41.704 -20.463 -3.197 -1.313 -0.034 N2 6Y8 13 6Y8 C3 C9 C 0 1 N N R 5.186 43.116 -20.699 -2.120 -1.335 -1.049 C3 6Y8 14 6Y8 C1 C10 C 0 1 N N N 3.676 43.272 -20.641 -2.097 -2.687 -1.766 C1 6Y8 15 6Y8 C2 C11 C 0 1 N N N 3.298 44.748 -20.761 -3.468 -2.955 -2.391 C2 6Y8 16 6Y8 C C12 C 0 1 N N N 2.930 42.429 -21.675 -1.032 -2.664 -2.864 C 6Y8 17 6Y8 C14 C13 C 0 1 N N N 6.014 40.973 -21.656 -2.537 -1.786 1.204 C14 6Y8 18 6Y8 C4 C14 C 0 1 Y N N 5.702 43.321 -22.046 -0.831 -1.128 -0.286 C4 6Y8 19 6Y8 N1 N4 N 0 1 Y N N 6.436 43.677 -24.029 1.017 -0.833 0.862 N1 6Y8 20 6Y8 N N5 N 0 1 Y N N 5.839 44.313 -22.931 0.427 -0.793 -0.408 N 6Y8 21 6Y8 C5 C15 C 0 1 Y N N 6.699 44.355 -25.172 2.355 -0.539 1.160 C5 6Y8 22 6Y8 C11 C16 C 0 1 Y N N 6.088 45.587 -25.393 2.839 -0.727 2.448 C11 6Y8 23 6Y8 C9 C17 C 0 1 Y N N 7.065 45.847 -27.533 4.995 0.045 1.748 C9 6Y8 24 6Y8 C7 C18 C 0 1 Y N N 7.694 44.629 -27.374 4.514 0.239 0.467 C7 6Y8 25 6Y8 C6 C19 C 0 1 Y N N 7.507 43.894 -26.213 3.196 -0.049 0.170 C6 6Y8 26 6Y8 S S1 S 0 1 N N N 8.617 44.119 -28.566 5.584 0.855 -0.790 S 6Y8 27 6Y8 O O2 O 0 1 N N N 7.940 44.468 -29.768 4.711 1.495 -1.711 O 6Y8 28 6Y8 O1 O3 O 0 1 N N N 8.858 42.716 -28.384 6.570 1.594 -0.081 O1 6Y8 29 6Y8 C8 C20 C 0 1 N N N 10.060 44.938 -28.533 6.314 -0.631 -1.533 C8 6Y8 30 6Y8 H1 H1 H 0 1 N N N 5.770 47.288 -26.641 4.534 -0.583 3.739 H1 6Y8 31 6Y8 H2 H2 H 0 1 N N N 7.032 41.648 -24.589 0.207 -1.342 2.813 H2 6Y8 32 6Y8 H3 H3 H 0 1 N N N 4.151 43.075 -14.214 -4.765 4.511 -1.181 H3 6Y8 33 6Y8 H4 H4 H 0 1 N N N 3.260 42.138 -15.461 -3.559 4.813 0.093 H4 6Y8 34 6Y8 H5 H5 H 0 1 N N N 4.491 41.325 -14.436 -3.192 5.234 -1.597 H5 6Y8 35 6Y8 H6 H6 H 0 1 N N N 6.446 38.559 -17.151 -5.985 1.740 1.873 H6 6Y8 36 6Y8 H7 H7 H 0 1 N N N 5.675 43.780 -19.971 -2.265 -0.530 -1.770 H7 6Y8 37 6Y8 H8 H8 H 0 1 N N N 3.350 42.932 -19.647 -1.864 -3.474 -1.049 H8 6Y8 38 6Y8 H9 H9 H 0 1 N N N 3.848 45.330 -20.007 -3.701 -2.168 -3.108 H9 6Y8 39 6Y8 H10 H10 H 0 1 N N N 3.557 45.112 -21.766 -3.452 -3.918 -2.901 H10 6Y8 40 6Y8 H11 H11 H 0 1 N N N 2.217 44.864 -20.597 -4.227 -2.971 -1.609 H11 6Y8 41 6Y8 H12 H12 H 0 1 N N N 3.220 41.373 -21.567 -0.045 -2.563 -2.411 H12 6Y8 42 6Y8 H13 H13 H 0 1 N N N 1.846 42.529 -21.517 -1.077 -3.593 -3.433 H13 6Y8 43 6Y8 H14 H14 H 0 1 N N N 3.187 42.778 -22.686 -1.214 -1.821 -3.530 H14 6Y8 44 6Y8 H15 H15 H 0 1 N N N 5.268 40.245 -22.008 -2.632 -2.869 1.290 H15 6Y8 45 6Y8 H16 H16 H 0 1 N N N 6.968 40.459 -21.468 -2.976 -1.298 2.074 H16 6Y8 46 6Y8 H17 H17 H 0 1 N N N 5.440 45.979 -24.623 2.185 -1.101 3.222 H17 6Y8 47 6Y8 H18 H18 H 0 1 N N N 7.205 46.416 -28.440 6.025 0.271 1.977 H18 6Y8 48 6Y8 H19 H19 H 0 1 N N N 8.000 42.939 -26.111 2.822 0.103 -0.831 H19 6Y8 49 6Y8 H20 H20 H 0 1 N N N 10.605 44.685 -27.611 6.859 -1.187 -0.770 H20 6Y8 50 6Y8 H21 H21 H 0 1 N N N 10.664 44.651 -29.406 5.522 -1.257 -1.943 H21 6Y8 51 6Y8 H22 H22 H 0 1 N N N 9.868 46.021 -28.560 6.998 -0.340 -2.330 H22 6Y8 52 # 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 6Y8 O S DOUB N N 1 6Y8 S C8 SING N N 2 6Y8 S O1 DOUB N N 3 6Y8 S C7 SING N N 4 6Y8 C9 C7 DOUB Y N 5 6Y8 C9 C10 SING Y N 6 6Y8 C7 C6 SING Y N 7 6Y8 C10 C11 DOUB Y N 8 6Y8 C6 C5 DOUB Y N 9 6Y8 C11 C5 SING Y N 10 6Y8 C5 N1 SING N N 11 6Y8 N1 C12 SING Y N 12 6Y8 N1 N SING Y N 13 6Y8 C12 C13 DOUB Y N 14 6Y8 N C4 DOUB Y N 15 6Y8 C13 C4 SING Y N 16 6Y8 C13 C14 SING N N 17 6Y8 C4 C3 SING N N 18 6Y8 C C1 SING N N 19 6Y8 C14 N2 SING N N 20 6Y8 C2 C1 SING N N 21 6Y8 C3 C1 SING N N 22 6Y8 C3 N2 SING N N 23 6Y8 N2 C15 SING N N 24 6Y8 F C16 SING N N 25 6Y8 C15 C16 DOUB Y N 26 6Y8 C15 N4 SING Y N 27 6Y8 C16 C17 SING Y N 28 6Y8 N4 C18 DOUB Y N 29 6Y8 C17 N3 DOUB Y N 30 6Y8 C18 N3 SING Y N 31 6Y8 C18 O2 SING N N 32 6Y8 O2 C19 SING N N 33 6Y8 C10 H1 SING N N 34 6Y8 C12 H2 SING N N 35 6Y8 C19 H3 SING N N 36 6Y8 C19 H4 SING N N 37 6Y8 C19 H5 SING N N 38 6Y8 C17 H6 SING N N 39 6Y8 C3 H7 SING N N 40 6Y8 C1 H8 SING N N 41 6Y8 C2 H9 SING N N 42 6Y8 C2 H10 SING N N 43 6Y8 C2 H11 SING N N 44 6Y8 C H12 SING N N 45 6Y8 C H13 SING N N 46 6Y8 C H14 SING N N 47 6Y8 C14 H15 SING N N 48 6Y8 C14 H16 SING N N 49 6Y8 C11 H17 SING N N 50 6Y8 C9 H18 SING N N 51 6Y8 C6 H19 SING N N 52 6Y8 C8 H20 SING N N 53 6Y8 C8 H21 SING N N 54 6Y8 C8 H22 SING N N 55 # 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 6Y8 InChI InChI 1.03 "InChI=1S/C20H22FN5O3S/c1-12(2)18-17-13(10-25(18)19-16(21)9-22-20(23-19)29-3)11-26(24-17)14-6-5-7-15(8-14)30(4,27)28/h5-9,11-12,18H,10H2,1-4H3/t18-/m1/s1" 6Y8 InChIKey InChI 1.03 HDDKTNCZLILPNB-GOSISDBHSA-N 6Y8 SMILES_CANONICAL CACTVS 3.385 "COc1ncc(F)c(n1)N2Cc3cn(nc3[C@H]2C(C)C)c4cccc(c4)[S](C)(=O)=O" 6Y8 SMILES CACTVS 3.385 "COc1ncc(F)c(n1)N2Cc3cn(nc3[CH]2C(C)C)c4cccc(c4)[S](C)(=O)=O" 6Y8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C)[C@@H]1c2c(cn(n2)c3cccc(c3)S(=O)(=O)C)CN1c4c(cnc(n4)OC)F" 6Y8 SMILES "OpenEye OEToolkits" 2.0.5 "CC(C)C1c2c(cn(n2)c3cccc(c3)S(=O)(=O)C)CN1c4c(cnc(n4)OC)F" # 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 6Y8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(6~{R})-5-(5-fluoranyl-2-methoxy-pyrimidin-4-yl)-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6Y8 "Create component" 2016-07-22 RCSB 6Y8 "Initial release" 2016-09-21 RCSB #