data_KBI # _chem_comp.id KBI _chem_comp.name "trans-4-({9-[(3S)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 F3 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-05 _chem_comp.pdbx_modified_date 2012-01-27 _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 448.442 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KBI _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 3TTI _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 KBI C1 C1 C 0 1 Y N N -21.719 6.480 -31.872 2.758 0.346 0.187 C1 KBI 1 KBI F1 F1 F 0 1 N N N -18.841 13.984 -31.875 -3.840 -0.660 -2.392 F1 KBI 2 KBI N1 N1 N 0 1 Y N N -20.504 6.227 -32.404 2.554 -0.961 0.281 N1 KBI 3 KBI O1 O1 O 0 1 N N N -27.519 4.739 -28.941 9.022 -1.802 -0.229 O1 KBI 4 KBI C2 C2 C 0 1 Y N N -21.425 8.776 -32.197 0.504 0.784 0.063 C2 KBI 5 KBI F2 F2 F 0 1 N N N -16.295 14.272 -35.854 -6.513 -3.667 0.109 F2 KBI 6 KBI N2 N2 N 0 1 Y N N -22.173 7.744 -31.771 1.759 1.209 0.082 N2 KBI 7 KBI O2 O2 O 0 1 N N N -23.412 10.237 -29.524 -3.079 3.812 0.445 O2 KBI 8 KBI C3 C3 C 0 1 Y N N -20.172 8.536 -32.745 0.247 -0.598 0.167 C3 KBI 9 KBI F3 F3 F 0 1 N N N -19.861 11.156 -35.558 -4.036 -0.300 2.338 F3 KBI 10 KBI N3 N3 N 0 1 Y N N -21.602 10.095 -32.234 -0.724 1.395 -0.032 N3 KBI 11 KBI C4 C4 C 0 1 Y N N -19.732 7.214 -32.835 1.331 -1.467 0.275 C4 KBI 12 KBI N4 N4 N 0 1 Y N N -19.635 9.717 -33.085 -1.101 -0.759 0.121 N4 KBI 13 KBI C5 C5 C 0 1 Y N N -20.519 10.670 -32.762 -1.676 0.412 0.002 C5 KBI 14 KBI N5 N5 N 0 1 N N N -20.374 11.994 -32.952 -3.038 0.623 -0.073 N5 KBI 15 KBI C6 C6 C 0 1 Y N N -19.384 12.540 -33.681 -3.920 -0.466 -0.027 C6 KBI 16 KBI N6 N6 N 0 1 N N N -22.475 5.463 -31.447 4.059 0.825 0.204 N6 KBI 17 KBI C7 C7 C 0 1 N N N -23.878 5.649 -31.026 5.182 -0.110 0.319 C7 KBI 18 KBI C8 C8 C 0 1 N N N -23.939 5.804 -29.493 6.386 0.613 0.927 C8 KBI 19 KBI C9 C9 C 0 1 N N N -25.385 5.873 -28.980 7.558 -0.363 1.046 C9 KBI 20 KBI C10 C10 C 0 1 N N N -26.176 4.632 -29.410 7.927 -0.891 -0.342 C10 KBI 21 KBI C11 C11 C 0 1 N N N -26.159 4.526 -30.943 6.722 -1.613 -0.949 C11 KBI 22 KBI C12 C12 C 0 1 N N N -24.715 4.436 -31.465 5.550 -0.637 -1.069 C12 KBI 23 KBI C13 C13 C 0 1 N N S -22.784 10.820 -31.743 -0.969 2.835 -0.148 C13 KBI 24 KBI C14 C14 C 0 1 N N N -22.564 11.141 -30.257 -1.852 3.328 1.015 C14 KBI 25 KBI C15 C15 C 0 1 N N N -24.591 10.088 -30.336 -2.781 4.233 -0.904 C15 KBI 26 KBI C16 C16 C 0 1 N N N -24.038 9.948 -31.759 -1.805 3.142 -1.415 C16 KBI 27 KBI C17 C17 C 0 1 Y N N -19.120 12.124 -34.986 -4.410 -0.913 1.194 C17 KBI 28 KBI C18 C18 C 0 1 Y N N -18.080 12.705 -35.712 -5.280 -1.988 1.236 C18 KBI 29 KBI C19 C19 C 0 1 Y N N -17.301 13.713 -35.152 -5.663 -2.617 0.064 C19 KBI 30 KBI C20 C20 C 0 1 Y N N -17.564 14.138 -33.854 -5.176 -2.174 -1.154 C20 KBI 31 KBI C21 C21 C 0 1 Y N N -18.599 13.554 -33.127 -4.310 -1.096 -1.203 C21 KBI 32 KBI HO1 HO1 H 0 1 N N N -28.010 3.970 -29.207 9.309 -2.177 -1.073 HO1 KBI 33 KBI H4 H4 H 0 1 N N N -18.762 6.996 -33.256 1.177 -2.533 0.352 H4 KBI 34 KBI HN5 HN5 H 0 1 N N N -21.040 12.607 -32.527 -3.385 1.525 -0.159 HN5 KBI 35 KBI HN6 HN6 H 0 1 N N N -22.509 4.819 -32.211 4.226 1.778 0.140 HN6 KBI 36 KBI H7 H7 H 0 1 N N N -24.286 6.555 -31.497 4.896 -0.943 0.961 H7 KBI 37 KBI H8 H8 H 0 1 N N N -23.443 4.937 -29.032 6.671 1.446 0.285 H8 KBI 38 KBI H8A H8A H 0 1 N N N -23.421 6.733 -29.212 6.124 0.988 1.915 H8A KBI 39 KBI H9 H9 H 0 1 N N N -25.373 5.928 -27.881 8.417 0.151 1.479 H9 KBI 40 KBI H9A H9A H 0 1 N N N -25.870 6.769 -29.395 7.273 -1.197 1.688 H9A KBI 41 KBI H10 H10 H 0 1 N N N -25.717 3.729 -28.980 8.212 -0.058 -0.983 H10 KBI 42 KBI H11 H11 H 0 1 N N N -26.708 3.623 -31.247 6.985 -1.989 -1.938 H11 KBI 43 KBI H11A H11A H 0 0 N N N -26.641 5.418 -31.370 6.437 -2.447 -0.307 H11A KBI 44 KBI H12 H12 H 0 1 N N N -24.738 4.401 -32.564 4.692 -1.152 -1.501 H12 KBI 45 KBI H12A H12A H 0 0 N N N -24.251 3.522 -31.066 5.835 0.196 -1.711 H12A KBI 46 KBI H13 H13 H 0 1 N N N -22.914 11.703 -32.386 -0.026 3.381 -0.170 H13 KBI 47 KBI H14 H14 H 0 1 N N N -22.834 12.185 -30.042 -1.347 4.134 1.547 H14 KBI 48 KBI H14A H14A H 0 0 N N N -21.510 10.993 -29.981 -2.060 2.503 1.697 H14A KBI 49 KBI H15 H15 H 0 1 N N N -25.172 9.202 -30.042 -3.687 4.251 -1.509 H15 KBI 50 KBI H15A H15A H 0 0 N N N -25.254 10.961 -30.247 -2.301 5.211 -0.903 H15A KBI 51 KBI H16 H16 H 0 1 N N N -24.763 10.298 -32.509 -1.173 3.530 -2.214 H16 KBI 52 KBI H16A H16A H 0 0 N N N -23.798 8.901 -31.997 -2.349 2.258 -1.746 H16A KBI 53 KBI H18 H18 H 0 1 N N N -17.878 12.369 -36.718 -5.661 -2.336 2.185 H18 KBI 54 KBI H20 H20 H 0 1 N N N -16.966 14.920 -33.410 -5.475 -2.667 -2.067 H20 KBI 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 KBI N1 C1 DOUB Y N 1 KBI C1 N2 SING Y N 2 KBI C1 N6 SING N N 3 KBI C21 F1 SING N N 4 KBI C4 N1 SING Y N 5 KBI C10 O1 SING N N 6 KBI O1 HO1 SING N N 7 KBI C3 C2 SING Y N 8 KBI N3 C2 SING Y N 9 KBI C2 N2 DOUB Y N 10 KBI F2 C19 SING N N 11 KBI C15 O2 SING N N 12 KBI C14 O2 SING N N 13 KBI N4 C3 SING Y N 14 KBI C4 C3 DOUB Y N 15 KBI F3 C17 SING N N 16 KBI C5 N3 SING Y N 17 KBI N3 C13 SING N N 18 KBI C4 H4 SING N N 19 KBI N4 C5 DOUB Y N 20 KBI N5 C5 SING N N 21 KBI C6 N5 SING N N 22 KBI N5 HN5 SING N N 23 KBI C17 C6 DOUB Y N 24 KBI C6 C21 SING Y N 25 KBI N6 C7 SING N N 26 KBI N6 HN6 SING N N 27 KBI C12 C7 SING N N 28 KBI C7 C8 SING N N 29 KBI C7 H7 SING N N 30 KBI C8 C9 SING N N 31 KBI C8 H8 SING N N 32 KBI C8 H8A SING N N 33 KBI C10 C9 SING N N 34 KBI C9 H9 SING N N 35 KBI C9 H9A SING N N 36 KBI C11 C10 SING N N 37 KBI C10 H10 SING N N 38 KBI C12 C11 SING N N 39 KBI C11 H11 SING N N 40 KBI C11 H11A SING N N 41 KBI C12 H12 SING N N 42 KBI C12 H12A SING N N 43 KBI C16 C13 SING N N 44 KBI C13 C14 SING N N 45 KBI C13 H13 SING N N 46 KBI C14 H14 SING N N 47 KBI C14 H14A SING N N 48 KBI C16 C15 SING N N 49 KBI C15 H15 SING N N 50 KBI C15 H15A SING N N 51 KBI C16 H16 SING N N 52 KBI C16 H16A SING N N 53 KBI C18 C17 SING Y N 54 KBI C18 C19 DOUB Y N 55 KBI C18 H18 SING N N 56 KBI C19 C20 SING Y N 57 KBI C20 C21 DOUB Y N 58 KBI C20 H20 SING N N 59 # 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 KBI SMILES ACDLabs 12.01 "Fc1cc(F)cc(F)c1Nc3nc2cnc(nc2n3C4CCOC4)NC5CCC(O)CC5" KBI InChI InChI 1.03 "InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/m0/s1" KBI InChIKey InChI 1.03 IBGLGMOPHJQDJB-IHRRRGAJSA-N KBI SMILES_CANONICAL CACTVS 3.370 "O[C@@H]1CC[C@H](CC1)Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]5CCOC5)c3n2" KBI SMILES CACTVS 3.370 "O[CH]1CC[CH](CC1)Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([CH]5CCOC5)c3n2" KBI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1c(cc(c(c1F)Nc2nc3cnc(nc3n2[C@H]4CCOC4)NC5CCC(CC5)O)F)F" KBI SMILES "OpenEye OEToolkits" 1.7.2 "c1c(cc(c(c1F)Nc2nc3cnc(nc3n2C4CCOC4)NC5CCC(CC5)O)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 KBI "SYSTEMATIC NAME" ACDLabs 12.01 "trans-4-({9-[(3S)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol" KBI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "4-[[9-[(3S)-oxolan-3-yl]-8-[[2,4,6-tris(fluoranyl)phenyl]amino]purin-2-yl]amino]cyclohexan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KBI "Create component" 2011-10-05 RCSB #