data_6R0 # _chem_comp.id 6R0 _chem_comp.name "(3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H36 N6 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 452.592 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6R0 _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 5K7G _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 6R0 C1 C1 C 0 1 N N N 19.335 13.066 -3.950 7.648 -0.618 0.747 C1 6R0 1 6R0 C2 C2 C 0 1 N N N 20.339 12.200 -3.240 6.383 -1.426 0.951 C2 6R0 2 6R0 C3 C3 C 0 1 N N S 21.644 12.991 -3.310 5.671 -1.326 -0.415 C3 6R0 3 6R0 C7 C4 C 0 1 N N N 22.672 12.515 -4.347 4.177 -1.425 -0.274 C7 6R0 4 6R0 C8 C5 C 0 1 N N N 24.191 13.189 -6.211 2.118 -0.350 0.392 C8 6R0 5 6R0 C9 C6 C 0 1 N N N 23.595 12.918 -7.598 1.479 -0.595 -0.976 C9 6R0 6 6R0 C10 C7 C 0 1 N N N 24.674 12.578 -8.623 -0.034 -0.757 -0.810 C10 6R0 7 6R0 C11 C8 C 0 1 N N N 25.521 11.414 -8.143 -0.618 0.516 -0.194 C11 6R0 8 6R0 C12 C9 C 0 1 N N N 26.208 11.760 -6.830 0.021 0.761 1.174 C12 6R0 9 6R0 C13 C10 C 0 1 N N N 25.182 12.108 -5.745 1.533 0.923 1.008 C13 6R0 10 6R0 C14 C11 C 0 1 Y N N 26.767 9.652 -9.356 -2.882 1.478 -0.002 C14 6R0 11 6R0 C15 C12 C 0 1 Y N N 26.526 7.479 -8.694 -3.138 3.771 0.030 C15 6R0 12 6R0 C16 C13 C 0 1 Y N N 27.923 7.863 -10.409 -5.065 2.514 0.072 C16 6R0 13 6R0 C19 C14 C 0 1 Y N N 29.128 8.759 -12.056 -6.450 0.749 0.099 C19 6R0 14 6R0 C20 C15 C 0 1 N N N 28.597 11.267 -11.864 -4.860 -1.240 0.034 C20 6R0 15 6R0 C21 C16 C 0 1 N N N 27.292 11.849 -12.427 -5.357 -1.866 -1.273 C21 6R0 16 6R0 C22 C17 C 0 1 N N N 27.501 13.276 -12.871 -5.063 -3.368 -1.254 C22 6R0 17 6R0 C24 C18 C 0 1 N N N 29.747 11.504 -12.862 -5.530 -1.948 1.215 C24 6R0 18 6R0 O O1 O 0 1 N N N 18.269 12.702 -4.423 8.625 -0.661 1.464 O 6R0 19 6R0 N1 N1 N 0 1 N N N 23.113 13.577 -5.272 3.570 -0.194 0.234 N1 6R0 20 6R0 C6 C19 C 0 1 N N N 23.430 14.783 -4.497 3.885 0.927 -0.664 C6 6R0 21 6R0 C5 C20 C 0 1 N N N 22.168 15.435 -3.949 5.381 1.205 -0.587 C5 6R0 22 6R0 C4 C21 C 0 1 N N R 21.162 14.453 -3.350 6.191 0.001 -0.956 C4 6R0 23 6R0 N N2 N 0 1 N N N 19.823 14.314 -4.006 7.531 0.152 -0.352 N 6R0 24 6R0 C C22 C 0 1 N N N 19.100 15.430 -4.616 8.585 1.027 -0.871 C 6R0 25 6R0 N2 N3 N 0 1 N N N 26.457 10.949 -9.162 -2.067 0.361 -0.036 N2 6R0 26 6R0 C17 C23 C 0 1 Y N N 27.678 9.257 -10.414 -4.279 1.347 0.039 C17 6R0 27 6R0 C18 C24 C 0 1 Y N N 28.464 9.808 -11.494 -5.214 0.225 0.058 C18 6R0 28 6R0 N5 N4 N 0 1 Y N N 28.778 7.596 -11.438 -6.373 2.118 0.104 N5 6R0 29 6R0 N4 N5 N 0 1 Y N N 27.354 6.953 -9.597 -4.450 3.696 0.063 N4 6R0 30 6R0 N3 N6 N 0 1 Y N N 26.199 8.761 -8.514 -2.362 2.701 -0.003 N3 6R0 31 6R0 C23 C25 C 0 1 N N N 29.793 12.954 -13.282 -5.230 -3.448 1.138 C23 6R0 32 6R0 O1 O2 O 0 1 N N N 28.549 13.368 -13.845 -5.691 -3.961 -0.115 O1 6R0 33 6R0 H1 H1 H 0 1 N N N 20.040 12.035 -2.194 6.623 -2.464 1.183 H1 6R0 34 6R0 H2 H2 H 0 1 N N N 20.444 11.230 -3.748 5.770 -0.989 1.739 H2 6R0 35 6R0 H3 H3 H 0 1 N N N 22.126 12.863 -2.330 6.022 -2.133 -1.057 H3 6R0 36 6R0 H4 H4 H 0 1 N N N 22.220 11.705 -4.938 3.746 -1.652 -1.249 H4 6R0 37 6R0 H5 H5 H 0 1 N N N 23.553 12.131 -3.812 3.942 -2.239 0.412 H5 6R0 38 6R0 H6 H6 H 0 1 N N N 24.804 14.093 -6.340 1.913 -1.198 1.046 H6 6R0 39 6R0 H7 H7 H 0 1 N N N 23.054 13.815 -7.935 1.684 0.253 -1.630 H7 6R0 40 6R0 H8 H8 H 0 1 N N N 22.894 12.073 -7.525 1.895 -1.501 -1.415 H8 6R0 41 6R0 H9 H9 H 0 1 N N N 25.319 13.456 -8.773 -0.489 -0.931 -1.785 H9 6R0 42 6R0 H10 H10 H 0 1 N N N 24.195 12.308 -9.576 -0.239 -1.604 -0.157 H10 6R0 43 6R0 H11 H11 H 0 1 N N N 24.829 10.586 -7.929 -0.413 1.364 -0.848 H11 6R0 44 6R0 H12 H12 H 0 1 N N N 26.803 10.897 -6.498 -0.396 1.667 1.612 H12 6R0 45 6R0 H13 H13 H 0 1 N N N 26.871 12.624 -6.988 -0.184 -0.087 1.828 H13 6R0 46 6R0 H14 H14 H 0 1 N N N 24.619 11.199 -5.484 1.989 1.097 1.983 H14 6R0 47 6R0 H15 H15 H 0 1 N N N 25.716 12.476 -4.857 1.739 1.770 0.354 H15 6R0 48 6R0 H16 H16 H 0 1 N N N 26.059 6.776 -8.020 -2.674 4.746 0.028 H16 6R0 49 6R0 H17 H17 H 0 1 N N N 29.830 8.838 -12.873 -7.366 0.178 0.122 H17 6R0 50 6R0 H18 H18 H 0 1 N N N 28.838 11.825 -10.947 -3.779 -1.355 0.105 H18 6R0 51 6R0 H19 H19 H 0 1 N N N 26.517 11.822 -11.647 -6.431 -1.706 -1.369 H19 6R0 52 6R0 H20 H20 H 0 1 N N N 26.968 11.245 -13.288 -4.844 -1.404 -2.116 H20 6R0 53 6R0 H21 H21 H 0 1 N N N 27.769 13.888 -11.997 -5.453 -3.826 -2.163 H21 6R0 54 6R0 H22 H22 H 0 1 N N N 26.567 13.655 -13.312 -3.987 -3.528 -1.200 H22 6R0 55 6R0 H23 H23 H 0 1 N N N 29.591 10.875 -13.751 -5.139 -1.546 2.150 H23 6R0 56 6R0 H24 H24 H 0 1 N N N 30.701 11.235 -12.385 -6.608 -1.789 1.172 H24 6R0 57 6R0 H26 H26 H 0 1 N N N 24.085 14.508 -3.657 3.614 0.664 -1.687 H26 6R0 58 6R0 H27 H27 H 0 1 N N N 23.951 15.501 -5.148 3.332 1.813 -0.352 H27 6R0 59 6R0 H28 H28 H 0 1 N N N 22.462 16.149 -3.165 5.624 2.024 -1.264 H28 6R0 60 6R0 H29 H29 H 0 1 N N N 21.675 15.975 -4.771 5.633 1.502 0.431 H29 6R0 61 6R0 H30 H30 H 0 1 N N N 20.989 14.762 -2.309 6.278 -0.067 -2.040 H30 6R0 62 6R0 H31 H31 H 0 1 N N N 19.705 16.346 -4.538 9.465 0.955 -0.233 H31 6R0 63 6R0 H32 H32 H 0 1 N N N 18.908 15.207 -5.676 8.844 0.722 -1.885 H32 6R0 64 6R0 H33 H33 H 0 1 N N N 18.143 15.577 -4.093 8.228 2.057 -0.883 H33 6R0 65 6R0 H34 H34 H 0 1 N N N 27.323 11.410 -8.967 -2.454 -0.525 0.045 H34 6R0 66 6R0 H35 H35 H 0 1 N N N 29.099 6.686 -11.699 -7.135 2.717 0.131 H35 6R0 67 6R0 H36 H36 H 0 1 N N N 30.587 13.085 -14.031 -4.155 -3.608 1.223 H36 6R0 68 6R0 H37 H37 H 0 1 N N N 30.013 13.576 -12.402 -5.739 -3.963 1.953 H37 6R0 69 # 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 6R0 O1 C23 SING N N 1 6R0 O1 C22 SING N N 2 6R0 C23 C24 SING N N 3 6R0 C22 C21 SING N N 4 6R0 C24 C20 SING N N 5 6R0 C21 C20 SING N N 6 6R0 C19 C18 DOUB Y N 7 6R0 C19 N5 SING Y N 8 6R0 C20 C18 SING N N 9 6R0 C18 C17 SING Y N 10 6R0 N5 C16 SING Y N 11 6R0 C17 C16 DOUB Y N 12 6R0 C17 C14 SING Y N 13 6R0 C16 N4 SING Y N 14 6R0 N4 C15 DOUB Y N 15 6R0 C14 N2 SING N N 16 6R0 C14 N3 DOUB Y N 17 6R0 N2 C11 SING N N 18 6R0 C15 N3 SING Y N 19 6R0 C10 C11 SING N N 20 6R0 C10 C9 SING N N 21 6R0 C11 C12 SING N N 22 6R0 C9 C8 SING N N 23 6R0 C12 C13 SING N N 24 6R0 C8 C13 SING N N 25 6R0 C8 N1 SING N N 26 6R0 N1 C6 SING N N 27 6R0 N1 C7 SING N N 28 6R0 C N SING N N 29 6R0 C6 C5 SING N N 30 6R0 O C1 DOUB N N 31 6R0 C7 C3 SING N N 32 6R0 N C1 SING N N 33 6R0 N C4 SING N N 34 6R0 C1 C2 SING N N 35 6R0 C5 C4 SING N N 36 6R0 C4 C3 SING N N 37 6R0 C3 C2 SING N N 38 6R0 C2 H1 SING N N 39 6R0 C2 H2 SING N N 40 6R0 C3 H3 SING N N 41 6R0 C7 H4 SING N N 42 6R0 C7 H5 SING N N 43 6R0 C8 H6 SING N N 44 6R0 C9 H7 SING N N 45 6R0 C9 H8 SING N N 46 6R0 C10 H9 SING N N 47 6R0 C10 H10 SING N N 48 6R0 C11 H11 SING N N 49 6R0 C12 H12 SING N N 50 6R0 C12 H13 SING N N 51 6R0 C13 H14 SING N N 52 6R0 C13 H15 SING N N 53 6R0 C15 H16 SING N N 54 6R0 C19 H17 SING N N 55 6R0 C20 H18 SING N N 56 6R0 C21 H19 SING N N 57 6R0 C21 H20 SING N N 58 6R0 C22 H21 SING N N 59 6R0 C22 H22 SING N N 60 6R0 C24 H23 SING N N 61 6R0 C24 H24 SING N N 62 6R0 C6 H26 SING N N 63 6R0 C6 H27 SING N N 64 6R0 C5 H28 SING N N 65 6R0 C5 H29 SING N N 66 6R0 C4 H30 SING N N 67 6R0 C H31 SING N N 68 6R0 C H32 SING N N 69 6R0 C H33 SING N N 70 6R0 N2 H34 SING N N 71 6R0 N5 H35 SING N N 72 6R0 C23 H36 SING N N 73 6R0 C23 H37 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 6R0 InChI InChI 1.03 "InChI=1S/C25H36N6O2/c1-30-21-6-9-31(14-17(21)12-22(30)32)19-4-2-18(3-5-19)29-25-23-20(16-7-10-33-11-8-16)13-26-24(23)27-15-28-25/h13,15-19,21H,2-12,14H2,1H3,(H2,26,27,28,29)/t17-,18-,19-,21+/m0/s1" 6R0 InChIKey InChI 1.03 MLNKSPKBBXWPSG-VNYTWHDVSA-N 6R0 SMILES_CANONICAL CACTVS 3.385 "CN1[C@@H]2CCN(C[C@@H]2CC1=O)[C@@H]3CC[C@H](CC3)Nc4ncnc5[nH]cc(C6CCOCC6)c45" 6R0 SMILES CACTVS 3.385 "CN1[CH]2CCN(C[CH]2CC1=O)[CH]3CC[CH](CC3)Nc4ncnc5[nH]cc(C6CCOCC6)c45" 6R0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CN1[C@@H]2CCN(C[C@@H]2CC1=O)C3CCC(CC3)Nc4c5c(c[nH]c5ncn4)C6CCOCC6" 6R0 SMILES "OpenEye OEToolkits" 2.0.5 "CN1C2CCN(CC2CC1=O)C3CCC(CC3)Nc4c5c(c[nH]c5ncn4)C6CCOCC6" # 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 6R0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6R0 "Create component" 2016-05-26 RCSB 6R0 "Other modification" 2016-06-02 RCSB 6R0 "Initial release" 2017-12-06 RCSB #