data_6R1 # _chem_comp.id 6R1 _chem_comp.name "~{N}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H31 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-26 _chem_comp.pdbx_modified_date 2017-12-01 _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 385.503 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6R1 _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 5K76 _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 6R1 C1 C1 C 0 1 Y N N -15.821 -43.676 -8.647 5.112 -0.717 0.122 C1 6R1 1 6R1 C3 C2 C 0 1 Y N N -17.775 -43.469 -7.605 3.759 -2.496 -0.072 C3 6R1 2 6R1 N6 N1 N 0 1 Y N N -20.378 -43.662 -8.330 1.065 -2.718 -0.259 N6 6R1 3 6R1 C7 C3 C 0 1 Y N N -19.424 -43.814 -9.277 1.564 -1.489 -0.166 C7 6R1 4 6R1 C8 C4 C 0 1 Y N N -18.039 -43.749 -8.959 2.956 -1.341 -0.065 C8 6R1 5 6R1 C9 C5 C 0 1 Y N N -16.764 -43.892 -9.606 3.870 -0.209 0.066 C9 6R1 6 6R1 C10 C6 C 0 1 N N N -16.526 -44.223 -11.060 3.493 1.249 0.127 C10 6R1 7 6R1 C11 C7 C 0 1 N N N -16.628 -45.726 -11.346 4.032 1.971 -1.112 C11 6R1 8 6R1 C12 C8 C 0 1 N N N -16.354 -46.001 -12.805 3.713 3.464 -1.003 C12 6R1 9 6R1 C14 C9 C 0 1 N N N -15.000 -44.092 -13.042 3.778 3.380 1.395 C14 6R1 10 6R1 C15 C10 C 0 1 N N N -15.192 -43.681 -11.600 4.100 1.884 1.382 C15 6R1 11 6R1 C19 C11 C 0 1 N N N -23.309 -42.835 -11.781 -2.895 -1.060 0.704 C19 6R1 12 6R1 C20 C12 C 0 1 N N N -23.498 -43.953 -12.817 -3.478 0.239 0.144 C20 6R1 13 6R1 C21 C13 C 0 1 N N N -22.872 -45.277 -12.379 -2.791 0.577 -1.181 C21 6R1 14 6R1 C22 C14 C 0 1 N N N -21.401 -45.080 -12.024 -1.289 0.750 -0.947 C22 6R1 15 6R1 N23 N2 N 0 1 N N N -24.906 -44.164 -13.215 -4.920 0.073 -0.080 N23 6R1 16 6R1 C24 C15 C 0 1 N N N -25.335 -43.487 -14.447 -5.499 1.274 -0.699 C24 6R1 17 6R1 C27 C16 C 0 1 N N N -27.244 -44.414 -12.571 -7.101 -0.476 0.885 C27 6R1 18 6R1 N2 N3 N 0 1 Y N N -16.420 -43.422 -7.447 5.059 -2.084 0.036 N2 6R1 19 6R1 N4 N4 N 0 1 Y N N -18.694 -43.300 -6.639 3.166 -3.684 -0.182 N4 6R1 20 6R1 C5 C17 C 0 1 Y N N -19.950 -43.416 -7.085 1.857 -3.775 -0.271 C5 6R1 21 6R1 O13 O1 O 0 1 N N N -15.066 -45.514 -13.189 4.282 3.985 0.200 O13 6R1 22 6R1 N16 N5 N 0 1 N N N -19.839 -43.914 -10.550 0.732 -0.384 -0.163 N16 6R1 23 6R1 C17 C18 C 0 1 N N N -21.236 -44.026 -10.945 -0.706 -0.550 -0.387 C17 6R1 24 6R1 C18 C19 C 0 1 N N N -21.829 -42.695 -11.393 -1.393 -0.887 0.938 C18 6R1 25 6R1 C25 C20 C 0 1 N N N -26.712 -43.969 -14.827 -6.987 1.036 -0.969 C25 6R1 26 6R1 O26 O2 O 0 1 N N N -27.654 -43.749 -13.772 -7.639 0.690 0.256 O26 6R1 27 6R1 C28 C21 C 0 1 N N N -25.874 -43.962 -12.122 -5.614 -0.253 1.174 C28 6R1 28 6R1 H1 H1 H 0 1 N N N -14.754 -43.702 -8.812 6.017 -0.135 0.215 H1 6R1 29 6R1 H2 H2 H 0 1 N N N -17.324 -43.734 -11.638 2.407 1.343 0.160 H2 6R1 30 6R1 H3 H3 H 0 1 N N N -17.640 -46.075 -11.095 5.112 1.833 -1.172 H3 6R1 31 6R1 H4 H4 H 0 1 N N N -15.891 -46.263 -10.731 3.563 1.561 -2.006 H4 6R1 32 6R1 H5 H5 H 0 1 N N N -17.122 -45.503 -13.415 4.132 3.989 -1.861 H5 6R1 33 6R1 H6 H6 H 0 1 N N N -16.394 -47.086 -12.979 2.632 3.603 -0.984 H6 6R1 34 6R1 H7 H7 H 0 1 N N N -14.016 -43.741 -13.387 2.697 3.519 1.444 H7 6R1 35 6R1 H8 H8 H 0 1 N N N -15.789 -43.631 -13.654 4.244 3.845 2.263 H8 6R1 36 6R1 H9 H9 H 0 1 N N N -14.366 -44.084 -10.995 3.679 1.413 2.270 H9 6R1 37 6R1 H10 H10 H 0 1 N N N -15.194 -42.583 -11.533 5.181 1.744 1.373 H10 6R1 38 6R1 H11 H11 H 0 1 N N N -23.661 -41.884 -12.208 -3.385 -1.301 1.648 H11 6R1 39 6R1 H12 H12 H 0 1 N N N -23.896 -43.073 -10.882 -3.062 -1.869 -0.007 H12 6R1 40 6R1 H13 H13 H 0 1 N N N -22.953 -43.635 -13.718 -3.311 1.048 0.856 H13 6R1 41 6R1 H14 H14 H 0 1 N N N -23.409 -45.658 -11.498 -2.957 -0.232 -1.892 H14 6R1 42 6R1 H15 H15 H 0 1 N N N -22.952 -46.005 -13.200 -3.206 1.502 -1.579 H15 6R1 43 6R1 H16 H16 H 0 1 N N N -20.988 -46.033 -11.661 -0.799 0.990 -1.891 H16 6R1 44 6R1 H17 H17 H 0 1 N N N -20.854 -44.762 -12.924 -1.123 1.559 -0.235 H17 6R1 45 6R1 H19 H19 H 0 1 N N N -24.628 -43.717 -15.258 -5.382 2.123 -0.025 H19 6R1 46 6R1 H20 H20 H 0 1 N N N -25.359 -42.400 -14.280 -4.986 1.483 -1.638 H20 6R1 47 6R1 H21 H21 H 0 1 N N N -27.971 -44.193 -11.775 -7.629 -0.661 1.820 H21 6R1 48 6R1 H22 H22 H 0 1 N N N -27.219 -45.498 -12.755 -7.218 -1.334 0.224 H22 6R1 49 6R1 H23 H23 H 0 1 N N N -15.942 -43.232 -6.589 5.830 -2.673 0.050 H23 6R1 50 6R1 H24 H24 H 0 1 N N N -20.723 -43.295 -6.341 1.410 -4.755 -0.348 H24 6R1 51 6R1 H25 H25 H 0 1 N N N -19.387 -44.726 -10.919 1.100 0.501 -0.013 H25 6R1 52 6R1 H26 H26 H 0 1 N N N -21.812 -44.361 -10.070 -0.873 -1.358 -1.099 H26 6R1 53 6R1 H27 H27 H 0 1 N N N -21.265 -42.328 -12.264 -1.227 -0.078 1.650 H27 6R1 54 6R1 H28 H28 H 0 1 N N N -21.743 -41.971 -10.569 -0.979 -1.813 1.337 H28 6R1 55 6R1 H29 H29 H 0 1 N N N -27.046 -43.426 -15.724 -7.433 1.944 -1.375 H29 6R1 56 6R1 H30 H30 H 0 1 N N N -26.666 -45.046 -15.046 -7.101 0.222 -1.685 H30 6R1 57 6R1 H31 H31 H 0 1 N N N -25.564 -44.549 -11.245 -5.186 -1.160 1.602 H31 6R1 58 6R1 H32 H32 H 0 1 N N N -25.909 -42.895 -11.856 -5.500 0.572 1.878 H32 6R1 59 # 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 6R1 C25 C24 SING N N 1 6R1 C25 O26 SING N N 2 6R1 C24 N23 SING N N 3 6R1 O26 C27 SING N N 4 6R1 N23 C20 SING N N 5 6R1 N23 C28 SING N N 6 6R1 O13 C14 SING N N 7 6R1 O13 C12 SING N N 8 6R1 C14 C15 SING N N 9 6R1 C20 C21 SING N N 10 6R1 C20 C19 SING N N 11 6R1 C12 C11 SING N N 12 6R1 C27 C28 SING N N 13 6R1 C21 C22 SING N N 14 6R1 C22 C17 SING N N 15 6R1 C19 C18 SING N N 16 6R1 C15 C10 SING N N 17 6R1 C18 C17 SING N N 18 6R1 C11 C10 SING N N 19 6R1 C10 C9 SING N N 20 6R1 C17 N16 SING N N 21 6R1 N16 C7 SING N N 22 6R1 C9 C8 SING Y N 23 6R1 C9 C1 DOUB Y N 24 6R1 C7 C8 DOUB Y N 25 6R1 C7 N6 SING Y N 26 6R1 C8 C3 SING Y N 27 6R1 C1 N2 SING Y N 28 6R1 N6 C5 DOUB Y N 29 6R1 C3 N2 SING Y N 30 6R1 C3 N4 DOUB Y N 31 6R1 C5 N4 SING Y N 32 6R1 C1 H1 SING N N 33 6R1 C10 H2 SING N N 34 6R1 C11 H3 SING N N 35 6R1 C11 H4 SING N N 36 6R1 C12 H5 SING N N 37 6R1 C12 H6 SING N N 38 6R1 C14 H7 SING N N 39 6R1 C14 H8 SING N N 40 6R1 C15 H9 SING N N 41 6R1 C15 H10 SING N N 42 6R1 C19 H11 SING N N 43 6R1 C19 H12 SING N N 44 6R1 C20 H13 SING N N 45 6R1 C21 H14 SING N N 46 6R1 C21 H15 SING N N 47 6R1 C22 H16 SING N N 48 6R1 C22 H17 SING N N 49 6R1 C24 H19 SING N N 50 6R1 C24 H20 SING N N 51 6R1 C27 H21 SING N N 52 6R1 C27 H22 SING N N 53 6R1 N2 H23 SING N N 54 6R1 C5 H24 SING N N 55 6R1 N16 H25 SING N N 56 6R1 C17 H26 SING N N 57 6R1 C18 H27 SING N N 58 6R1 C18 H28 SING N N 59 6R1 C25 H29 SING N N 60 6R1 C25 H30 SING N N 61 6R1 C28 H31 SING N N 62 6R1 C28 H32 SING N N 63 # 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 6R1 InChI InChI 1.03 "InChI=1S/C21H31N5O2/c1-3-17(26-7-11-28-12-8-26)4-2-16(1)25-21-19-18(15-5-9-27-10-6-15)13-22-20(19)23-14-24-21/h13-17H,1-12H2,(H2,22,23,24,25)/t16-,17-" 6R1 InChIKey InChI 1.03 DJVYXMINSBMUHH-QAQDUYKDSA-N 6R1 SMILES_CANONICAL CACTVS 3.385 "C1CC(CCO1)c2c[nH]c3ncnc(N[C@@H]4CC[C@H](CC4)N5CCOCC5)c23" 6R1 SMILES CACTVS 3.385 "C1CC(CCO1)c2c[nH]c3ncnc(N[CH]4CC[CH](CC4)N5CCOCC5)c23" 6R1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1c(c2c([nH]1)ncnc2NC3CCC(CC3)N4CCOCC4)C5CCOCC5" 6R1 SMILES "OpenEye OEToolkits" 2.0.5 "c1c(c2c([nH]1)ncnc2NC3CCC(CC3)N4CCOCC4)C5CCOCC5" # 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 6R1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6R1 "Create component" 2016-05-26 RCSB 6R1 "Other modification" 2016-06-02 RCSB 6R1 "Initial release" 2017-12-06 RCSB #