data_5RC # _chem_comp.id 5RC _chem_comp.name "~{N}-[(1~{R},6~{R})-6-azanyl-2,2-bis(fluoranyl)cyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 F5 N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-17 _chem_comp.pdbx_modified_date 2015-11-27 _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 473.463 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5RC _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 5ES1 _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 5RC C18 C1 C 0 1 N N R -41.217 -24.233 -6.461 5.306 -0.274 0.613 C18 5RC 1 5RC C16 C2 C 0 1 N N N -41.415 -23.456 -4.125 2.907 0.042 0.903 C16 5RC 2 5RC C15 C3 C 0 1 N N N -43.693 -23.165 0.614 -1.316 2.273 -1.629 C15 5RC 3 5RC C19 C4 C 0 1 N N R -41.514 -23.577 -7.825 6.430 0.554 -0.013 C19 5RC 4 5RC C20 C5 C 0 1 N N N -42.886 -23.999 -8.351 6.352 0.450 -1.537 C20 5RC 5 5RC C21 C6 C 0 1 N N N -43.009 -25.517 -8.472 6.502 -1.013 -1.957 C21 5RC 6 5RC F30 F1 F 0 1 N N N -49.773 -20.203 -5.700 -7.544 -0.453 -1.432 F30 5RC 7 5RC C22 C7 C 0 1 N N N -42.806 -26.210 -7.126 5.378 -1.841 -1.331 C22 5RC 8 5RC C23 C8 C 0 1 N N N -41.510 -25.787 -6.496 5.456 -1.737 0.194 C23 5RC 9 5RC C11 C9 C 0 1 Y N N -43.484 -22.246 -3.082 0.431 0.416 1.114 C11 5RC 10 5RC C12 C10 C 0 1 Y N N -42.243 -22.837 -3.070 1.611 0.551 0.444 C12 5RC 11 5RC N1 N1 N 0 1 Y N N -47.635 -21.042 -1.810 -4.194 0.553 1.261 N1 5RC 12 5RC C2 C11 C 0 1 Y N N -46.565 -21.652 -2.459 -3.125 0.313 0.435 C2 5RC 13 5RC C3 C12 C 0 1 Y N N -45.492 -21.670 -1.574 -2.024 0.967 0.999 C3 5RC 14 5RC C4 C13 C 0 1 Y N N -45.985 -21.040 -0.418 -2.466 1.593 2.167 C4 5RC 15 5RC N5 N2 N 0 1 Y N N -47.301 -20.640 -0.519 -3.747 1.349 2.322 N5 5RC 16 5RC C6 C14 C 0 1 Y N N -48.816 -20.859 -2.443 -5.419 0.033 0.952 C6 5RC 17 5RC C7 C15 C 0 1 Y N N -48.891 -21.286 -3.789 -5.553 -0.718 -0.168 C7 5RC 18 5RC C8 C16 C 0 1 Y N N -47.796 -21.910 -4.354 -4.435 -0.946 -0.983 C8 5RC 19 5RC N9 N3 N 0 1 Y N N -46.635 -22.099 -3.720 -3.270 -0.429 -0.668 N9 5RC 20 5RC C10 C17 C 0 1 Y N N -44.134 -22.261 -1.799 -0.643 0.991 0.456 C10 5RC 21 5RC S13 S1 S 0 1 Y N N -41.867 -23.419 -1.480 1.340 1.429 -1.054 S13 5RC 22 5RC C14 C18 C 0 1 Y N N -43.380 -22.876 -0.824 -0.327 1.580 -0.727 C14 5RC 23 5RC N17 N4 N 0 1 N N N -41.942 -23.610 -5.354 4.011 0.235 0.154 N17 5RC 24 5RC F24 F2 F 0 1 N N N -40.481 -26.451 -7.085 6.693 -2.223 0.632 F24 5RC 25 5RC O25 O1 O 0 1 N N N -40.253 -23.774 -3.867 2.986 -0.556 1.961 O25 5RC 26 5RC F26 F3 F 0 1 N N N -41.445 -26.267 -5.228 4.428 -2.494 0.766 F26 5RC 27 5RC N27 N5 N 0 1 N N N -41.393 -22.112 -7.801 6.285 1.960 0.390 N27 5RC 28 5RC C28 C19 C 0 1 N N N -50.091 -20.965 -4.631 -6.892 -1.305 -0.534 C28 5RC 29 5RC F29 F4 F 0 1 N N N -50.654 -22.072 -5.153 -7.669 -1.448 0.620 F29 5RC 30 5RC F31 F5 F 0 1 N N N -51.061 -20.304 -3.953 -6.706 -2.557 -1.130 F31 5RC 31 5RC C32 C20 C 0 1 N N N -43.549 -24.620 0.995 -1.404 3.752 -1.248 C32 5RC 32 5RC H1 H1 H 0 1 N N N -40.139 -24.118 -6.273 5.361 -0.199 1.699 H1 5RC 33 5RC H2 H2 H 0 1 N N N -43.010 -22.574 1.242 -0.988 2.183 -2.665 H2 5RC 34 5RC H3 H3 H 0 1 N N N -44.731 -22.857 0.811 -2.296 1.810 -1.516 H3 5RC 35 5RC H4 H4 H 0 1 N N N -40.766 -23.962 -8.533 7.393 0.176 0.329 H4 5RC 36 5RC H5 H5 H 0 1 N N N -43.040 -23.550 -9.343 5.388 0.829 -1.878 H5 5RC 37 5RC H6 H6 H 0 1 N N N -43.659 -23.634 -7.659 7.153 1.040 -1.983 H6 5RC 38 5RC H7 H7 H 0 1 N N N -44.011 -25.764 -8.853 6.447 -1.087 -3.043 H7 5RC 39 5RC H8 H8 H 0 1 N N N -42.248 -25.881 -9.178 7.466 -1.392 -1.615 H8 5RC 40 5RC H9 H9 H 0 1 N N N -43.636 -25.944 -6.455 4.415 -1.463 -1.672 H9 5RC 41 5RC H10 H10 H 0 1 N N N -42.793 -27.299 -7.280 5.485 -2.884 -1.630 H10 5RC 42 5RC H11 H11 H 0 1 N N N -43.927 -21.813 -3.967 0.342 -0.094 2.062 H11 5RC 43 5RC H12 H12 H 0 1 N N N -45.388 -20.884 0.468 -1.854 2.182 2.834 H12 5RC 44 5RC H13 H13 H 0 1 N N N -49.661 -20.408 -1.944 -6.270 0.219 1.591 H13 5RC 45 5RC H14 H14 H 0 1 N N N -47.883 -22.267 -5.370 -4.533 -1.544 -1.877 H14 5RC 46 5RC H15 H15 H 0 1 N N N -42.873 -23.283 -5.518 3.948 0.711 -0.688 H15 5RC 47 5RC H16 H16 H 0 1 N N N -40.490 -21.857 -7.455 7.016 2.528 -0.011 H16 5RC 48 5RC H17 H17 H 0 1 N N N -41.508 -21.753 -8.727 5.374 2.315 0.142 H17 5RC 49 5RC H19 H19 H 0 1 N N N -43.795 -24.747 2.060 -2.119 4.253 -1.901 H19 5RC 50 5RC H20 H20 H 0 1 N N N -44.234 -25.228 0.386 -1.732 3.842 -0.213 H20 5RC 51 5RC H21 H21 H 0 1 N N N -42.513 -24.945 0.817 -0.424 4.215 -1.361 H21 5RC 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 5RC C21 C20 SING N N 1 5RC C21 C22 SING N N 2 5RC C20 C19 SING N N 3 5RC C19 N27 SING N N 4 5RC C19 C18 SING N N 5 5RC C22 C23 SING N N 6 5RC F24 C23 SING N N 7 5RC C23 C18 SING N N 8 5RC C23 F26 SING N N 9 5RC C18 N17 SING N N 10 5RC F30 C28 SING N N 11 5RC N17 C16 SING N N 12 5RC F29 C28 SING N N 13 5RC C28 F31 SING N N 14 5RC C28 C7 SING N N 15 5RC C8 C7 SING Y N 16 5RC C8 N9 DOUB Y N 17 5RC C16 O25 DOUB N N 18 5RC C16 C12 SING N N 19 5RC C7 C6 DOUB Y N 20 5RC N9 C2 SING Y N 21 5RC C11 C12 DOUB Y N 22 5RC C11 C10 SING Y N 23 5RC C12 S13 SING Y N 24 5RC C2 N1 SING Y N 25 5RC C2 C3 DOUB Y N 26 5RC C6 N1 SING Y N 27 5RC N1 N5 SING Y N 28 5RC C10 C3 SING N N 29 5RC C10 C14 DOUB Y N 30 5RC C3 C4 SING Y N 31 5RC S13 C14 SING Y N 32 5RC C14 C15 SING N N 33 5RC N5 C4 DOUB Y N 34 5RC C15 C32 SING N N 35 5RC C18 H1 SING N N 36 5RC C15 H2 SING N N 37 5RC C15 H3 SING N N 38 5RC C19 H4 SING N N 39 5RC C20 H5 SING N N 40 5RC C20 H6 SING N N 41 5RC C21 H7 SING N N 42 5RC C21 H8 SING N N 43 5RC C22 H9 SING N N 44 5RC C22 H10 SING N N 45 5RC C11 H11 SING N N 46 5RC C4 H12 SING N N 47 5RC C6 H13 SING N N 48 5RC C8 H14 SING N N 49 5RC N17 H15 SING N N 50 5RC N27 H16 SING N N 51 5RC N27 H17 SING N N 52 5RC C32 H19 SING N N 53 5RC C32 H20 SING N N 54 5RC C32 H21 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 5RC InChI InChI 1.03 "InChI=1S/C20H20F5N5OS/c1-2-14-11(12-8-28-30-9-10(20(23,24)25)7-27-17(12)30)6-15(32-14)18(31)29-16-13(26)4-3-5-19(16,21)22/h6-9,13,16H,2-5,26H2,1H3,(H,29,31)/t13-,16-/m1/s1" 5RC InChIKey InChI 1.03 QXXZIVGTJXYLQO-CZUORRHYSA-N 5RC SMILES_CANONICAL CACTVS 3.385 "CCc1sc(cc1c2cnn3cc(cnc23)C(F)(F)F)C(=O)N[C@@H]4[C@H](N)CCCC4(F)F" 5RC SMILES CACTVS 3.385 "CCc1sc(cc1c2cnn3cc(cnc23)C(F)(F)F)C(=O)N[CH]4[CH](N)CCCC4(F)F" 5RC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCc1c(cc(s1)C(=O)N[C@@H]2[C@@H](CCCC2(F)F)N)c3cnn4c3ncc(c4)C(F)(F)F" 5RC SMILES "OpenEye OEToolkits" 2.0.4 "CCc1c(cc(s1)C(=O)NC2C(CCCC2(F)F)N)c3cnn4c3ncc(c4)C(F)(F)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 5RC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[(1~{R},6~{R})-6-azanyl-2,2-bis(fluoranyl)cyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-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 5RC "Create component" 2015-11-17 RCSB 5RC "Initial release" 2015-12-02 RCSB #