data_6Y4 # _chem_comp.id 6Y4 _chem_comp.name "[2-[(6~{R})-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 F3 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 2016-07-21 _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 481.491 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6Y4 _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 5KYA _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 6Y4 N4 N1 N 0 1 Y N N -6.206 -6.166 23.617 -2.457 0.983 -0.010 N4 6Y4 1 6Y4 C8 C1 C 0 1 Y N N -6.420 -7.492 23.433 -1.460 1.891 0.084 C8 6Y4 2 6Y4 N3 N2 N 0 1 N N N -5.115 -8.055 20.106 1.737 0.179 -0.754 N3 6Y4 3 6Y4 C5 C2 C 0 1 Y N N -4.626 -7.481 16.629 4.292 -1.641 0.927 C5 6Y4 4 6Y4 C4 C3 C 0 1 Y N N -5.110 -8.372 18.787 2.979 -0.157 -0.245 C4 6Y4 5 6Y4 C3 C4 C 0 1 Y N N -5.595 -9.652 17.008 5.205 0.366 0.022 C3 6Y4 6 6Y4 C6 C5 C 0 1 N N N -5.656 -8.882 21.211 1.213 1.404 -0.109 C6 6Y4 7 6Y4 C7 C6 C 0 1 Y N N -5.883 -7.752 22.179 -0.289 1.235 -0.068 C7 6Y4 8 6Y4 C2 C7 C 0 1 Y N N -5.095 -8.630 16.045 5.384 -0.809 0.735 C2 6Y4 9 6Y4 C1 C8 C 0 1 N N N -5.064 -8.771 14.539 6.736 -1.175 1.289 C1 6Y4 10 6Y4 N2 N3 N 0 1 Y N N -4.660 -7.401 17.960 3.118 -1.290 0.427 N2 6Y4 11 6Y4 N1 N4 N 0 1 Y N N -5.598 -9.519 18.356 4.002 0.663 -0.441 N1 6Y4 12 6Y4 C9 C9 C 0 1 Y N N -5.346 -6.523 21.696 -0.577 -0.124 -0.261 C9 6Y4 13 6Y4 C14 C10 C 0 1 Y N N -6.571 -5.479 24.695 -3.830 1.250 0.091 C14 6Y4 14 6Y4 C13 C11 C 0 1 N N N -2.492 -7.273 21.573 1.987 -2.536 -1.793 C13 6Y4 15 6Y4 O3 O1 O 0 1 N N N -10.092 -5.343 27.571 -8.453 -0.268 -0.322 O3 6Y4 16 6Y4 C15 C12 C 0 1 Y N N -7.439 -6.009 25.626 -4.745 0.206 0.085 C15 6Y4 17 6Y4 C12 C13 C 0 1 N N N -2.879 -5.032 20.440 -0.413 -2.932 -1.224 C12 6Y4 18 6Y4 C11 C14 C 0 1 N N N -3.205 -6.536 20.424 0.628 -1.868 -1.576 C11 6Y4 19 6Y4 C10 C15 C 0 1 N N R -4.729 -6.676 20.409 0.733 -0.859 -0.430 C10 6Y4 20 6Y4 C16 C16 C 0 1 Y N N -7.833 -5.360 26.793 -6.096 0.472 0.184 C16 6Y4 21 6Y4 C17 C17 C 0 1 N N N -9.256 -7.590 27.398 -7.448 -1.297 1.925 C17 6Y4 22 6Y4 C21 C18 C 0 1 N N N -6.101 -10.915 16.509 6.363 1.303 -0.206 C21 6Y4 23 6Y4 C20 C19 C 0 1 Y N N -6.116 -4.195 24.962 -4.277 2.560 0.202 C20 6Y4 24 6Y4 C19 C20 C 0 1 Y N N -6.479 -3.523 26.114 -5.629 2.820 0.301 C19 6Y4 25 6Y4 C18 C21 C 0 1 Y N N -7.345 -4.085 27.046 -6.538 1.779 0.289 C18 6Y4 26 6Y4 F3 F1 F 0 1 N N N -5.093 -11.450 15.835 6.947 1.630 1.023 F3 6Y4 27 6Y4 F1 F2 F 0 1 N N N -7.155 -10.624 15.762 7.312 0.681 -1.023 F1 6Y4 28 6Y4 F2 F3 F 0 1 N N N -6.375 -11.579 17.619 5.903 2.469 -0.828 F2 6Y4 29 6Y4 O1 O2 O 0 1 N N N -3.825 -8.202 14.049 6.648 -2.425 1.976 O1 6Y4 30 6Y4 N5 N5 N 0 1 Y N N -5.515 -5.536 22.578 -1.876 -0.273 -0.231 N5 6Y4 31 6Y4 S S1 S 0 1 N N N -8.870 -6.064 27.810 -7.257 -0.852 0.177 S 6Y4 32 6Y4 O2 O3 O 0 1 N N N -8.421 -6.068 29.164 -6.599 -1.892 -0.533 O2 6Y4 33 6Y4 H1 H1 H 0 1 N N N -6.898 -8.187 24.107 -1.579 2.952 0.249 H1 6Y4 34 6Y4 H2 H2 H 0 1 N N N -4.242 -6.668 16.031 4.398 -2.566 1.474 H2 6Y4 35 6Y4 H3 H3 H 0 1 N N N -6.589 -9.396 20.936 1.609 1.495 0.902 H3 6Y4 36 6Y4 H4 H4 H 0 1 N N N -4.928 -9.617 21.584 1.476 2.282 -0.698 H4 6Y4 37 6Y4 H5 H5 H 0 1 N N N -5.918 -8.235 14.099 7.453 -1.260 0.472 H5 6Y4 38 6Y4 H6 H6 H 0 1 N N N -5.118 -9.835 14.265 7.066 -0.402 1.983 H6 6Y4 39 6Y4 H7 H7 H 0 1 N N N -1.407 -7.111 21.495 1.913 -3.255 -2.609 H7 6Y4 40 6Y4 H8 H8 H 0 1 N N N -2.852 -6.885 22.537 2.729 -1.778 -2.043 H8 6Y4 41 6Y4 H9 H9 H 0 1 N N N -2.708 -8.350 21.508 2.288 -3.052 -0.881 H9 6Y4 42 6Y4 H10 H10 H 0 1 N N N -7.840 -6.994 25.437 -4.400 -0.814 0.002 H10 6Y4 43 6Y4 H11 H11 H 0 1 N N N -1.788 -4.893 20.451 -0.112 -3.448 -0.313 H11 6Y4 44 6Y4 H12 H12 H 0 1 N N N -3.300 -4.556 19.542 -1.382 -2.456 -1.070 H12 6Y4 45 6Y4 H13 H13 H 0 1 N N N -3.316 -4.572 21.338 -0.488 -3.651 -2.041 H13 6Y4 46 6Y4 H14 H14 H 0 1 N N N -2.823 -6.948 19.478 0.327 -1.352 -2.488 H14 6Y4 47 6Y4 H15 H15 H 0 1 N N N -5.161 -5.980 19.675 1.003 -1.368 0.495 H15 6Y4 48 6Y4 H16 H16 H 0 1 N N N -9.963 -8.001 28.134 -8.158 -2.119 2.016 H16 6Y4 49 6Y4 H17 H17 H 0 1 N N N -9.721 -7.594 26.401 -6.483 -1.604 2.329 H17 6Y4 50 6Y4 H18 H18 H 0 1 N N N -8.345 -8.206 27.380 -7.817 -0.435 2.481 H18 6Y4 51 6Y4 H19 H19 H 0 1 N N N -5.463 -3.709 24.252 -3.567 3.374 0.212 H19 6Y4 52 6Y4 H20 H20 H 0 1 N N N -6.080 -2.536 26.295 -5.978 3.839 0.388 H20 6Y4 53 6Y4 H21 H21 H 0 1 N N N -7.629 -3.547 27.938 -7.596 1.985 0.366 H21 6Y4 54 6Y4 H22 H22 H 0 1 N N N -3.791 -8.283 13.103 7.484 -2.723 2.360 H22 6Y4 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 6Y4 O1 C1 SING N N 1 6Y4 C1 C2 SING N N 2 6Y4 F1 C21 SING N N 3 6Y4 F3 C21 SING N N 4 6Y4 C2 C5 DOUB Y N 5 6Y4 C2 C3 SING Y N 6 6Y4 C21 C3 SING N N 7 6Y4 C21 F2 SING N N 8 6Y4 C5 N2 SING Y N 9 6Y4 C3 N1 DOUB Y N 10 6Y4 N2 C4 DOUB Y N 11 6Y4 N1 C4 SING Y N 12 6Y4 C4 N3 SING N N 13 6Y4 N3 C10 SING N N 14 6Y4 N3 C6 SING N N 15 6Y4 C10 C11 SING N N 16 6Y4 C10 C9 SING N N 17 6Y4 C11 C12 SING N N 18 6Y4 C11 C13 SING N N 19 6Y4 C6 C7 SING N N 20 6Y4 C9 C7 SING Y N 21 6Y4 C9 N5 DOUB Y N 22 6Y4 C7 C8 DOUB Y N 23 6Y4 N5 N4 SING Y N 24 6Y4 C8 N4 SING Y N 25 6Y4 N4 C14 SING N N 26 6Y4 C14 C20 DOUB Y N 27 6Y4 C14 C15 SING Y N 28 6Y4 C20 C19 SING Y N 29 6Y4 C15 C16 DOUB Y N 30 6Y4 C19 C18 DOUB Y N 31 6Y4 C16 C18 SING Y N 32 6Y4 C16 S SING N N 33 6Y4 C17 S SING N N 34 6Y4 O3 S DOUB N N 35 6Y4 S O2 DOUB N N 36 6Y4 C8 H1 SING N N 37 6Y4 C5 H2 SING N N 38 6Y4 C6 H3 SING N N 39 6Y4 C6 H4 SING N N 40 6Y4 C1 H5 SING N N 41 6Y4 C1 H6 SING N N 42 6Y4 C13 H7 SING N N 43 6Y4 C13 H8 SING N N 44 6Y4 C13 H9 SING N N 45 6Y4 C15 H10 SING N N 46 6Y4 C12 H11 SING N N 47 6Y4 C12 H12 SING N N 48 6Y4 C12 H13 SING N N 49 6Y4 C11 H14 SING N N 50 6Y4 C10 H15 SING N N 51 6Y4 C17 H16 SING N N 52 6Y4 C17 H17 SING N N 53 6Y4 C17 H18 SING N N 54 6Y4 C20 H19 SING N N 55 6Y4 C19 H20 SING N N 56 6Y4 C18 H21 SING N N 57 6Y4 O1 H22 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 6Y4 InChI InChI 1.03 "InChI=1S/C21H22F3N5O3S/c1-12(2)18-17-14(10-29(27-17)15-5-4-6-16(7-15)33(3,31)32)9-28(18)20-25-8-13(11-30)19(26-20)21(22,23)24/h4-8,10,12,18,30H,9,11H2,1-3H3/t18-/m1/s1" 6Y4 InChIKey InChI 1.03 NCZXBZJVJRJUSC-GOSISDBHSA-N 6Y4 SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H]1N(Cc2cn(nc12)c3cccc(c3)[S](C)(=O)=O)c4ncc(CO)c(n4)C(F)(F)F" 6Y4 SMILES CACTVS 3.385 "CC(C)[CH]1N(Cc2cn(nc12)c3cccc(c3)[S](C)(=O)=O)c4ncc(CO)c(n4)C(F)(F)F" 6Y4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C)[C@@H]1c2c(cn(n2)c3cccc(c3)S(=O)(=O)C)CN1c4ncc(c(n4)C(F)(F)F)CO" 6Y4 SMILES "OpenEye OEToolkits" 2.0.5 "CC(C)C1c2c(cn(n2)c3cccc(c3)S(=O)(=O)C)CN1c4ncc(c(n4)C(F)(F)F)CO" # 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 6Y4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[2-[(6~{R})-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6Y4 "Create component" 2016-07-21 RCSB 6Y4 "Initial release" 2016-09-21 RCSB #