data_SKV # _chem_comp.id SKV _chem_comp.name "2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-5-(trifluoromethyl)benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H28 F4 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-10 _chem_comp.pdbx_modified_date 2020-07-03 _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 588.553 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SKV _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 6W35 _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 SKV C2 C1 C 0 1 N N N 16.098 -3.233 27.195 5.301 1.752 -0.783 C2 SKV 1 SKV C5 C2 C 0 1 Y N N 17.370 -2.566 27.641 4.931 0.674 0.203 C5 SKV 2 SKV C6 C3 C 0 1 Y N N 17.323 -1.286 28.153 3.811 -0.101 -0.014 C6 SKV 3 SKV C7 C4 C 0 1 Y N N 18.492 -0.638 28.563 3.469 -1.100 0.900 C7 SKV 4 SKV C8 C5 C 0 1 Y N N 19.717 -1.317 28.459 4.266 -1.307 2.030 C8 SKV 5 SKV C11 C6 C 0 1 Y N N 18.587 -3.209 27.516 5.720 0.462 1.321 C11 SKV 6 SKV C12 C7 C 0 1 N N N 18.352 0.711 29.133 2.271 -1.933 0.674 C12 SKV 7 SKV C15 C8 C 0 1 N N R 19.333 2.677 30.244 0.316 -2.557 -0.640 C15 SKV 8 SKV C17 C9 C 0 1 N N N 19.893 3.787 29.361 0.721 -3.852 -1.346 C17 SKV 9 SKV C18 C10 C 0 1 N N N 19.194 3.785 27.998 1.801 -4.563 -0.528 C18 SKV 10 SKV C19 C11 C 0 1 N N N 21.419 3.695 29.171 -0.500 -4.764 -1.480 C19 SKV 11 SKV N22 N1 N 0 1 N N N 19.910 3.294 32.619 -1.265 -0.694 -1.021 N22 SKV 12 SKV C23 C12 C 0 1 N N N 19.148 4.542 32.613 -1.068 -0.278 0.374 C23 SKV 13 SKV C24 C13 C 0 1 N N N 20.276 5.600 32.516 -0.570 1.172 0.390 C24 SKV 14 SKV C27 C14 C 0 1 N N N 20.634 3.096 33.902 -2.123 0.125 -1.889 C27 SKV 15 SKV O29 O1 O 0 1 N N N 19.613 5.730 35.433 -0.051 3.960 -0.760 O29 SKV 16 SKV C31 C15 C 0 1 N N N 21.012 8.059 36.380 -2.115 5.595 0.494 C31 SKV 17 SKV C32 C16 C 0 1 N N N 22.369 7.376 34.416 -3.114 3.328 0.557 C32 SKV 18 SKV C35 C17 C 0 1 Y N N 23.371 6.350 32.429 -3.700 0.947 0.407 C35 SKV 19 SKV C36 C18 C 0 1 Y N N 24.574 5.711 32.660 -3.286 -0.284 -0.006 C36 SKV 20 SKV C37 C19 C 0 1 Y N N 25.494 5.594 31.619 -4.127 -1.400 0.187 C37 SKV 21 SKV C38 C20 C 0 1 Y N N 26.829 5.006 31.525 -4.034 -2.750 -0.097 C38 SKV 22 SKV F1 F1 F 0 1 N N N 15.037 -2.642 27.836 6.689 1.923 -0.788 F1 SKV 23 SKV F3 F2 F 0 1 N N N 16.017 -3.203 25.823 4.872 1.381 -2.062 F3 SKV 24 SKV F4 F3 F 0 1 N N N 15.983 -4.530 27.591 4.685 2.953 -0.414 F4 SKV 25 SKV F9 F4 F 0 1 N N N 20.865 -0.755 28.894 3.944 -2.271 2.920 F9 SKV 26 SKV C10 C21 C 0 1 Y N N 19.753 -2.587 27.940 5.386 -0.521 2.234 C10 SKV 27 SKV O13 O2 O 0 1 N N N 17.246 1.267 29.160 1.976 -2.802 1.472 O13 SKV 28 SKV N14 N2 N 0 1 N N N 19.420 1.358 29.630 1.504 -1.730 -0.416 N14 SKV 29 SKV C20 C22 C 0 1 N N N 20.067 2.482 31.571 -0.666 -1.803 -1.498 C20 SKV 30 SKV O21 O3 O 0 1 N N N 20.778 1.477 31.705 -0.918 -2.194 -2.619 O21 SKV 31 SKV C25 C23 C 0 1 N N N 21.267 5.556 33.677 -1.530 2.046 -0.410 C25 SKV 32 SKV C26 C24 C 0 1 N N N 21.766 4.139 33.941 -1.618 1.572 -1.857 C26 SKV 33 SKV C28 C25 C 0 1 N N N 20.603 6.141 34.886 -1.094 3.493 -0.356 C28 SKV 34 SKV N30 N3 N 0 1 N N N 21.331 7.213 35.232 -2.111 4.153 0.236 N30 SKV 35 SKV O33 O4 O 0 1 N N N 23.191 8.253 34.524 -4.140 3.691 1.100 O33 SKV 36 SKV N34 N4 N 0 1 N N N 22.412 6.455 33.450 -2.861 2.052 0.212 N34 SKV 37 SKV N39 N5 N 0 1 Y N N 27.235 5.173 30.311 -5.162 -3.339 0.324 N39 SKV 38 SKV N40 N6 N 0 1 Y N N 26.275 5.846 29.534 -6.015 -2.386 0.892 N40 SKV 39 SKV C42 C26 C 0 1 Y N N 25.195 6.103 30.345 -5.434 -1.201 0.832 C42 SKV 40 SKV C43 C27 C 0 1 Y N N 23.981 6.728 30.139 -5.799 0.103 1.234 C43 SKV 41 SKV C44 C28 C 0 1 Y N N 23.104 6.857 31.172 -4.949 1.135 1.016 C44 SKV 42 SKV H1 H1 H 0 1 N N N 16.373 -0.779 28.238 3.200 0.065 -0.888 H1 SKV 43 SKV H2 H2 H 0 1 N N N 18.631 -4.199 27.087 6.598 1.069 1.482 H2 SKV 44 SKV H3 H3 H 0 1 N N N 18.280 2.906 30.462 -0.147 -2.795 0.318 H3 SKV 45 SKV H4 H4 H 0 1 N N N 19.675 4.748 29.849 1.111 -3.619 -2.337 H4 SKV 46 SKV H5 H5 H 0 1 N N N 18.106 3.851 28.143 1.412 -4.796 0.463 H5 SKV 47 SKV H6 H6 H 0 1 N N N 19.538 4.648 27.408 2.090 -5.486 -1.031 H6 SKV 48 SKV H7 H7 H 0 1 N N N 19.437 2.855 27.463 2.671 -3.913 -0.433 H7 SKV 49 SKV H8 H8 H 0 1 N N N 21.912 3.697 30.154 -1.219 -4.311 -2.162 H8 SKV 50 SKV H9 H9 H 0 1 N N N 21.667 2.765 28.639 -0.189 -5.733 -1.870 H9 SKV 51 SKV H10 H10 H 0 1 N N N 21.768 4.557 28.584 -0.962 -4.898 -0.502 H10 SKV 52 SKV H11 H11 H 0 1 N N N 18.566 4.661 33.539 -2.013 -0.346 0.913 H11 SKV 53 SKV H12 H12 H 0 1 N N N 18.473 4.595 31.746 -0.329 -0.925 0.847 H12 SKV 54 SKV H13 H13 H 0 1 N N N 20.830 5.431 31.581 -0.524 1.529 1.418 H13 SKV 55 SKV H14 H14 H 0 1 N N N 19.814 6.598 32.493 0.423 1.220 -0.057 H14 SKV 56 SKV H15 H15 H 0 1 N N N 19.950 3.248 34.750 -2.080 -0.255 -2.910 H15 SKV 57 SKV H16 H16 H 0 1 N N N 21.054 2.080 33.947 -3.151 0.088 -1.527 H16 SKV 58 SKV H17 H17 H 0 1 N N N 20.099 7.687 36.868 -3.050 5.874 0.980 H17 SKV 59 SKV H18 H18 H 0 1 N N N 21.847 8.035 37.096 -1.278 5.851 1.143 H18 SKV 60 SKV H19 H19 H 0 1 N N N 20.850 9.093 36.040 -2.021 6.134 -0.449 H19 SKV 61 SKV H20 H20 H 0 1 N N N 24.799 5.307 33.636 -2.322 -0.404 -0.477 H20 SKV 62 SKV H21 H21 H 0 1 N N N 27.374 4.522 32.322 -3.199 -3.243 -0.574 H21 SKV 63 SKV H22 H22 H 0 1 N N N 20.696 -3.107 27.861 6.006 -0.682 3.104 H22 SKV 64 SKV H23 H23 H 0 1 N N N 20.315 0.914 29.576 1.740 -1.037 -1.052 H23 SKV 65 SKV H24 H24 H 0 1 N N N 22.511 3.879 33.174 -0.632 1.623 -2.317 H24 SKV 66 SKV H25 H25 H 0 1 N N N 22.237 4.111 34.935 -2.309 2.210 -2.407 H25 SKV 67 SKV H26 H26 H 0 1 N N N 28.121 4.863 29.966 -5.359 -4.286 0.247 H26 SKV 68 SKV H27 H27 H 0 1 N N N 23.728 7.113 29.162 -6.753 0.277 1.710 H27 SKV 69 SKV H28 H28 H 0 1 N N N 22.170 7.372 31.004 -5.237 2.128 1.327 H28 SKV 70 # # 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 SKV F3 C2 SING N N 1 SKV C2 F4 SING N N 2 SKV C2 C5 SING N N 3 SKV C2 F1 SING N N 4 SKV C11 C5 DOUB Y N 5 SKV C11 C10 SING Y N 6 SKV C5 C6 SING Y N 7 SKV C10 C8 DOUB Y N 8 SKV C18 C17 SING N N 9 SKV C6 C7 DOUB Y N 10 SKV C8 C7 SING Y N 11 SKV C8 F9 SING N N 12 SKV C7 C12 SING N N 13 SKV C12 O13 DOUB N N 14 SKV C12 N14 SING N N 15 SKV C19 C17 SING N N 16 SKV C17 C15 SING N N 17 SKV N40 N39 SING Y N 18 SKV N40 C42 DOUB Y N 19 SKV N14 C15 SING N N 20 SKV C43 C42 SING Y N 21 SKV C43 C44 DOUB Y N 22 SKV C15 C20 SING N N 23 SKV N39 C38 SING Y N 24 SKV C42 C37 SING Y N 25 SKV C44 C35 SING Y N 26 SKV C38 C37 DOUB Y N 27 SKV C20 O21 DOUB N N 28 SKV C20 N22 SING N N 29 SKV C37 C36 SING Y N 30 SKV C35 C36 DOUB Y N 31 SKV C35 N34 SING N N 32 SKV C24 C23 SING N N 33 SKV C24 C25 SING N N 34 SKV C23 N22 SING N N 35 SKV N22 C27 SING N N 36 SKV N34 C25 SING N N 37 SKV N34 C32 SING N N 38 SKV C25 C26 SING N N 39 SKV C25 C28 SING N N 40 SKV C27 C26 SING N N 41 SKV C32 O33 DOUB N N 42 SKV C32 N30 SING N N 43 SKV C28 N30 SING N N 44 SKV C28 O29 DOUB N N 45 SKV N30 C31 SING N N 46 SKV C6 H1 SING N N 47 SKV C11 H2 SING N N 48 SKV C15 H3 SING N N 49 SKV C17 H4 SING N N 50 SKV C18 H5 SING N N 51 SKV C18 H6 SING N N 52 SKV C18 H7 SING N N 53 SKV C19 H8 SING N N 54 SKV C19 H9 SING N N 55 SKV C19 H10 SING N N 56 SKV C23 H11 SING N N 57 SKV C23 H12 SING N N 58 SKV C24 H13 SING N N 59 SKV C24 H14 SING N N 60 SKV C27 H15 SING N N 61 SKV C27 H16 SING N N 62 SKV C31 H17 SING N N 63 SKV C31 H18 SING N N 64 SKV C31 H19 SING N N 65 SKV C36 H20 SING N N 66 SKV C38 H21 SING N N 67 SKV C10 H22 SING N N 68 SKV N14 H23 SING N N 69 SKV C26 H24 SING N N 70 SKV C26 H25 SING N N 71 SKV N39 H26 SING N N 72 SKV C43 H27 SING N N 73 SKV C44 H28 SING N N 74 # # 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 SKV InChI InChI 1.03 "InChI=1S/C28H28F4N6O4/c1-15(2)22(34-23(39)19-13-17(28(30,31)32)4-6-20(19)29)24(40)37-10-8-27(9-11-37)25(41)36(3)26(42)38(27)18-5-7-21-16(12-18)14-33-35-21/h4-7,12-15,22H,8-11H2,1-3H3,(H,33,35)(H,34,39)/t22-/m1/s1" SKV InChIKey InChI 1.03 CDSKRHGFXHZEQL-JOCHJYFZSA-N SKV SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@H](NC(=O)c1cc(ccc1F)C(F)(F)F)C(=O)N2CCC3(CC2)N(C(=O)N(C)C3=O)c4ccc5n[nH]cc5c4" SKV SMILES CACTVS 3.385 "CC(C)[CH](NC(=O)c1cc(ccc1F)C(F)(F)F)C(=O)N2CCC3(CC2)N(C(=O)N(C)C3=O)c4ccc5n[nH]cc5c4" SKV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@H](C(=O)N1CCC2(CC1)C(=O)N(C(=O)N2c3ccc4c(c3)c[nH]n4)C)NC(=O)c5cc(ccc5F)C(F)(F)F" SKV SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)C(C(=O)N1CCC2(CC1)C(=O)N(C(=O)N2c3ccc4c(c3)c[nH]n4)C)NC(=O)c5cc(ccc5F)C(F)(F)F" # _pdbx_chem_comp_identifier.comp_id SKV _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 "2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-5-(trifluoromethyl)benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SKV "Create component" 2020-03-10 RCSB SKV "Initial release" 2020-07-08 RCSB ##