data_7JN # _chem_comp.id 7JN _chem_comp.name "4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H27 F N6 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-02 _chem_comp.pdbx_modified_date 2017-11-17 _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 534.539 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7JN _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 5P9W _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 7JN N1 N1 N 0 1 Y N N -6.154 21.186 12.960 -4.731 -0.060 0.101 N1 7JN 1 7JN C4 C1 C 0 1 Y N N -7.170 21.627 11.073 -6.047 0.864 -1.426 C4 7JN 2 7JN C6 C2 C 0 1 Y N N -0.370 13.970 14.574 4.267 -1.552 -0.884 C6 7JN 3 7JN C7 C3 C 0 1 Y N N -6.685 20.087 12.480 -4.391 -0.507 -1.141 C7 7JN 4 7JN C10 C4 C 0 1 N N S -4.954 19.293 15.350 -2.404 -1.691 2.288 C10 7JN 5 7JN C13 C5 C 0 1 Y N N 0.830 14.444 14.091 5.217 -2.005 -1.808 C13 7JN 6 7JN C15 C6 C 0 1 N N N -1.678 14.663 14.351 3.068 -2.362 -0.598 C15 7JN 7 7JN C20 C7 C 0 1 Y N N 0.788 12.029 15.464 5.597 0.421 -0.498 C20 7JN 8 7JN C21 C8 C 0 1 Y N N 2.032 13.778 14.340 6.351 -1.240 -2.070 C21 7JN 9 7JN C26 C9 C 0 1 N N N -2.802 16.720 13.595 0.967 -2.732 0.580 C26 7JN 10 7JN F38 F1 F 0 1 N N N 0.570 7.223 18.347 6.379 5.316 2.116 F38 7JN 11 7JN C35 C10 C 0 1 Y N N 0.606 8.366 17.623 6.191 4.136 1.487 C35 7JN 12 7JN C37 C11 C 0 1 Y N N -0.209 9.388 18.014 5.054 3.388 1.746 C37 7JN 13 7JN C30 C12 C 0 1 Y N N -0.197 10.574 17.312 4.858 2.181 1.106 C30 7JN 14 7JN C36 C13 C 0 1 Y N N 1.516 8.494 16.608 7.133 3.679 0.579 C36 7JN 15 7JN C31 C14 C 0 1 Y N N 1.540 9.691 15.888 6.942 2.476 -0.069 C31 7JN 16 7JN C27 C15 C 0 1 Y N N 0.698 10.728 16.258 5.806 1.715 0.197 C27 7JN 17 7JN C23 C16 C 0 1 Y N N 2.007 12.574 15.021 6.540 -0.035 -1.420 C23 7JN 18 7JN O33 O1 O 0 1 N N N 3.252 14.247 13.876 7.273 -1.679 -2.968 O33 7JN 19 7JN O32 O2 O 0 1 N N N 1.001 15.598 13.381 5.033 -3.188 -2.447 O32 7JN 20 7JN C14 C17 C 0 1 Y N N -0.372 12.747 15.272 4.463 -0.335 -0.229 C14 7JN 21 7JN O28 O3 O 0 1 N N N -2.760 14.145 14.658 2.900 -3.422 -1.169 O28 7JN 22 7JN N24 N2 N 0 1 N N N -1.626 15.914 13.846 2.158 -1.927 0.296 N24 7JN 23 7JN C12 C18 C 0 1 N N R -3.272 17.473 14.831 0.105 -2.017 1.623 C12 7JN 24 7JN C11 C19 C 0 1 N N N -4.272 16.802 15.777 -0.094 -2.711 2.971 C11 7JN 25 7JN C9 C20 C 0 1 N N R -4.743 17.897 14.823 -1.248 -2.641 1.969 C9 7JN 26 7JN O8 O4 O 0 1 N N N -4.531 20.255 14.365 -2.746 -0.904 1.127 O8 7JN 27 7JN C19 C21 C 0 1 N N N -6.383 19.637 15.678 -3.684 -2.491 2.613 C19 7JN 28 7JN C18 C22 C 0 1 N N R -6.412 21.134 15.404 -4.821 -1.650 1.991 C18 7JN 29 7JN O34 O5 O 0 1 N N N -5.798 21.760 16.536 -5.734 -1.216 3.001 O34 7JN 30 7JN C3 C23 C 0 1 N N R -5.441 21.322 14.238 -4.093 -0.441 1.364 C3 7JN 31 7JN N5 N3 N 0 1 Y N N -7.283 20.298 11.329 -5.165 0.037 -2.036 N5 7JN 32 7JN C2 C24 C 0 1 Y N N -6.475 22.167 12.116 -5.775 0.817 -0.048 C2 7JN 33 7JN N17 N4 N 0 1 Y N N -6.172 23.476 12.173 -6.512 1.550 0.781 N17 7JN 34 7JN C25 C25 C 0 1 Y N N -6.574 24.232 11.157 -7.482 2.311 0.322 C25 7JN 35 7JN N22 N5 N 0 1 Y N N -7.287 23.749 10.122 -7.775 2.388 -0.964 N22 7JN 36 7JN C16 C26 C 0 1 Y N N -7.627 22.447 10.084 -7.093 1.692 -1.868 C16 7JN 37 7JN N29 N6 N 0 1 N N N -8.352 22.069 9.032 -7.407 1.780 -3.213 N29 7JN 38 7JN C39 C27 C 0 1 N N N -8.930 20.721 8.885 -8.500 2.649 -3.655 C39 7JN 39 7JN H1 H1 H 0 1 N N N -6.637 19.126 12.971 -3.598 -1.208 -1.352 H1 7JN 40 7JN H2 H2 H 0 1 N N N -4.349 19.416 16.261 -2.140 -1.041 3.123 H2 7JN 41 7JN H3 H3 H 0 1 N N N -2.567 17.450 12.806 0.392 -2.865 -0.336 H3 7JN 42 7JN H4 H4 H 0 1 N N N -3.614 16.061 13.254 1.269 -3.706 0.965 H4 7JN 43 7JN H5 H5 H 0 1 N N N -0.859 9.268 18.868 4.320 3.750 2.451 H5 7JN 44 7JN H6 H6 H 0 1 N N N -0.873 11.373 17.577 3.971 1.599 1.310 H6 7JN 45 7JN H7 H7 H 0 1 N N N 2.197 7.691 16.370 8.017 4.265 0.380 H7 7JN 46 7JN H8 H8 H 0 1 N N N 2.210 9.808 15.049 7.679 2.119 -0.773 H8 7JN 47 7JN H9 H9 H 0 1 N N N 2.930 12.048 15.214 7.420 0.556 -1.626 H9 7JN 48 7JN H10 H10 H 0 1 N N N 3.944 13.656 14.149 7.109 -1.389 -3.875 H10 7JN 49 7JN H11 H11 H 0 1 N N N 0.157 16.011 13.239 5.411 -3.948 -1.985 H11 7JN 50 7JN H12 H12 H 0 1 N N N -1.302 12.364 15.665 3.733 0.019 0.484 H12 7JN 51 7JN H13 H13 H 0 1 N N N -0.730 16.304 13.635 2.292 -1.082 0.752 H13 7JN 52 7JN H14 H14 H 0 1 N N N -2.558 18.176 15.285 0.172 -0.929 1.622 H14 7JN 53 7JN H15 H15 H 0 1 N N N -4.223 16.999 16.858 0.389 -3.678 3.116 H15 7JN 54 7JN H16 H16 H 0 1 N N N -4.574 15.758 15.607 -0.157 -2.080 3.858 H16 7JN 55 7JN H17 H17 H 0 1 N N N -5.349 17.583 13.960 -1.524 -3.561 1.454 H17 7JN 56 7JN H18 H18 H 0 1 N N N -7.085 19.097 15.026 -3.644 -3.479 2.153 H18 7JN 57 7JN H19 H19 H 0 1 N N N -6.617 19.418 16.730 -3.817 -2.579 3.691 H19 7JN 58 7JN H20 H20 H 0 1 N N N -7.422 21.504 15.176 -5.345 -2.222 1.225 H20 7JN 59 7JN H21 H21 H 0 1 N N N -6.364 21.671 17.293 -6.174 -1.938 3.470 H21 7JN 60 7JN H22 H22 H 0 1 N N N -4.943 22.300 14.311 -4.089 0.402 2.055 H22 7JN 61 7JN H23 H23 H 0 1 N N N -6.317 25.281 11.162 -8.062 2.894 1.022 H23 7JN 62 7JN H24 H24 H 0 1 N N N -7.766 22.204 8.233 -6.902 1.267 -3.863 H24 7JN 63 7JN H25 H25 H 0 1 N N N -9.482 20.660 7.935 -9.431 2.326 -3.188 H25 7JN 64 7JN H26 H26 H 0 1 N N N -8.123 19.974 8.889 -8.287 3.678 -3.366 H26 7JN 65 7JN H27 H27 H 0 1 N N N -9.617 20.524 9.721 -8.597 2.588 -4.739 H27 7JN 66 # 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 7JN C39 N29 SING N N 1 7JN N29 C16 SING N N 2 7JN C16 N22 DOUB Y N 3 7JN C16 C4 SING Y N 4 7JN N22 C25 SING Y N 5 7JN C4 N5 SING Y N 6 7JN C4 C2 DOUB Y N 7 7JN C25 N17 DOUB Y N 8 7JN N5 C7 DOUB Y N 9 7JN C2 N17 SING Y N 10 7JN C2 N1 SING Y N 11 7JN C7 N1 SING Y N 12 7JN N1 C3 SING N N 13 7JN O32 C13 SING N N 14 7JN C26 N24 SING N N 15 7JN C26 C12 SING N N 16 7JN N24 C15 SING N N 17 7JN O33 C21 SING N N 18 7JN C13 C21 DOUB Y N 19 7JN C13 C6 SING Y N 20 7JN C3 O8 SING N N 21 7JN C3 C18 SING N N 22 7JN C21 C23 SING Y N 23 7JN C15 C6 SING N N 24 7JN C15 O28 DOUB N N 25 7JN O8 C10 SING N N 26 7JN C6 C14 DOUB Y N 27 7JN C9 C12 SING N N 28 7JN C9 C10 SING N N 29 7JN C9 C11 SING N N 30 7JN C12 C11 SING N N 31 7JN C23 C20 DOUB Y N 32 7JN C14 C20 SING Y N 33 7JN C10 C19 SING N N 34 7JN C18 C19 SING N N 35 7JN C18 O34 SING N N 36 7JN C20 C27 SING N N 37 7JN C31 C27 DOUB Y N 38 7JN C31 C36 SING Y N 39 7JN C27 C30 SING Y N 40 7JN C36 C35 DOUB Y N 41 7JN C30 C37 DOUB Y N 42 7JN C35 C37 SING Y N 43 7JN C35 F38 SING N N 44 7JN C7 H1 SING N N 45 7JN C10 H2 SING N N 46 7JN C26 H3 SING N N 47 7JN C26 H4 SING N N 48 7JN C37 H5 SING N N 49 7JN C30 H6 SING N N 50 7JN C36 H7 SING N N 51 7JN C31 H8 SING N N 52 7JN C23 H9 SING N N 53 7JN O33 H10 SING N N 54 7JN O32 H11 SING N N 55 7JN C14 H12 SING N N 56 7JN N24 H13 SING N N 57 7JN C12 H14 SING N N 58 7JN C11 H15 SING N N 59 7JN C11 H16 SING N N 60 7JN C9 H17 SING N N 61 7JN C19 H18 SING N N 62 7JN C19 H19 SING N N 63 7JN C18 H20 SING N N 64 7JN O34 H21 SING N N 65 7JN C3 H22 SING N N 66 7JN C25 H23 SING N N 67 7JN N29 H24 SING N N 68 7JN C39 H25 SING N N 69 7JN C39 H26 SING N N 70 7JN C39 H27 SING N N 71 # 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 7JN SMILES ACDLabs 12.01 "n5(C1OC(CC1O)C4C(CNC(c3cc(c2ccc(F)cc2)cc(c3O)O)=O)C4)cnc6c5ncnc6NC" 7JN InChI InChI 1.03 "InChI=1S/C27H27FN6O5/c1-29-24-22-25(32-11-31-24)34(12-33-22)27-20(36)9-21(39-27)17-7-15(17)10-30-26(38)18-6-14(8-19(35)23(18)37)13-2-4-16(28)5-3-13/h2-6,8,11-12,15,17,20-21,27,35-37H,7,9-10H2,1H3,(H,30,38)(H,29,31,32)/t15-,17+,20+,21-,27+/m0/s1" 7JN InChIKey InChI 1.03 HZZZGURCIAIEDZ-YJFPSUCWSA-N 7JN SMILES_CANONICAL CACTVS 3.385 "CNc1ncnc2n(cnc12)[C@@H]3O[C@@H](C[C@H]3O)[C@@H]4C[C@H]4CNC(=O)c5cc(cc(O)c5O)c6ccc(F)cc6" 7JN SMILES CACTVS 3.385 "CNc1ncnc2n(cnc12)[CH]3O[CH](C[CH]3O)[CH]4C[CH]4CNC(=O)c5cc(cc(O)c5O)c6ccc(F)cc6" 7JN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H](C[C@H](O3)[C@@H]4C[C@H]4CNC(=O)c5cc(cc(c5O)O)c6ccc(cc6)F)O" 7JN SMILES "OpenEye OEToolkits" 1.7.6 "CNc1c2c(ncn1)n(cn2)C3C(CC(O3)C4CC4CNC(=O)c5cc(cc(c5O)O)c6ccc(cc6)F)O" # 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 7JN "SYSTEMATIC NAME" ACDLabs 12.01 "4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide" 7JN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(4-fluorophenyl)-N-[[(1R,2R)-2-[(2S,4R,5R)-5-[6-(methylamino)purin-9-yl]-4-oxidanyl-oxolan-2-yl]cyclopropyl]methyl]-2,3-bis(oxidanyl)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 7JN "Create component" 2016-11-02 RCSB 7JN "Initial release" 2017-11-22 RCSB #