data_7JO # _chem_comp.id 7JO _chem_comp.name "N-[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H25 F N6 O6" _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 524.501 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7JO _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 5P9X _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 7JO C4 C1 C 0 1 Y N N 1.543 17.325 24.473 -4.490 -0.637 0.411 C4 7JO 1 7JO C5 C2 C 0 1 Y N N 0.707 16.231 24.119 -3.142 -0.854 0.690 C5 7JO 2 7JO C6 C3 C 0 1 Y N N -0.192 16.381 23.036 -2.504 -0.089 1.664 C6 7JO 3 7JO C7 C4 C 0 1 Y N N 0.833 14.951 24.830 -2.388 -1.898 -0.048 C7 7JO 4 7JO C8 C5 C 0 1 Y N N 2.051 14.515 25.383 -3.028 -2.659 -1.028 C8 7JO 5 7JO C10 C6 C 0 1 Y N N 1.004 12.476 26.176 -0.985 -3.857 -1.441 C10 7JO 6 7JO C20 C7 C 0 1 Y N N -5.834 5.126 28.160 0.740 2.986 -0.998 C20 7JO 7 7JO C21 C8 C 0 1 N N R -4.390 6.026 26.373 2.457 1.263 -0.296 C21 7JO 8 7JO C22 C9 C 0 1 Y N N -6.352 7.231 27.527 0.183 1.702 0.707 C22 7JO 9 7JO C26 C10 C 0 1 N N R -4.648 6.656 24.979 3.528 1.992 0.545 C26 7JO 10 7JO C28 C11 C 0 1 Y N N -7.516 4.866 29.928 -1.231 4.360 -1.190 C28 7JO 11 7JO C1 C12 C 0 1 Y N N -0.274 17.565 22.336 -3.210 0.880 2.349 C1 7JO 12 7JO C2 C13 C 0 1 Y N N 0.559 18.598 22.699 -4.550 1.092 2.068 C2 7JO 13 7JO C3 C14 C 0 1 Y N N 1.462 18.521 23.757 -5.186 0.337 1.096 C3 7JO 14 7JO C9 C15 C 0 1 Y N N 2.116 13.288 26.063 -2.331 -3.632 -1.719 C9 7JO 15 7JO C11 C16 C 0 1 Y N N -0.197 12.827 25.588 -0.336 -3.093 -0.463 C11 7JO 16 7JO C12 C17 C 0 1 Y N N -0.228 14.053 24.900 -1.044 -2.111 0.233 C12 7JO 17 7JO F13 F1 F 0 1 N N N 0.525 19.703 22.017 -5.236 2.041 2.740 F13 7JO 18 7JO C14 C18 C 0 1 N N N -1.383 11.917 25.538 1.091 -3.324 -0.169 C14 7JO 19 7JO N15 N1 N 0 1 N N N -1.231 10.629 25.950 1.713 -2.587 0.772 N15 7JO 20 7JO O16 O1 O 0 1 N N N -2.440 12.354 25.038 1.706 -4.179 -0.776 O16 7JO 21 7JO O17 O2 O 0 1 N N N 1.151 11.383 26.954 -0.302 -4.813 -2.120 O17 7JO 22 7JO O18 O3 O 0 1 N N N 3.302 12.879 26.575 -2.960 -4.371 -2.671 O18 7JO 23 7JO N19 N2 N 0 1 Y N N -5.489 6.133 27.295 1.171 1.958 -0.197 N19 7JO 24 7JO C23 C19 C 0 1 Y N N -6.916 5.668 28.915 -0.543 3.324 -0.536 C23 7JO 25 7JO N24 N3 N 0 1 Y N N -5.369 3.883 28.310 1.253 3.652 -2.026 N24 7JO 26 7JO O25 O4 O 0 1 N N N -3.337 6.850 26.851 2.362 -0.055 0.289 O25 7JO 27 7JO N27 N4 N 0 1 Y N N -7.181 6.985 28.537 -0.822 2.504 0.505 N27 7JO 28 7JO C29 C20 C 0 1 Y N N -6.003 3.242 29.304 0.572 4.616 -2.608 C29 7JO 29 7JO C30 C21 C 0 1 N N R -2.399 7.011 25.755 3.722 -0.436 0.589 C30 7JO 30 7JO C31 C22 C 0 1 N N S -3.213 6.949 24.451 4.380 0.849 1.141 C31 7JO 31 7JO O32 O5 O 0 1 N N N -5.421 5.758 24.137 4.328 2.836 -0.285 O32 7JO 32 7JO N33 N5 N 0 1 Y N N -7.010 3.620 30.122 -0.637 4.970 -2.210 N33 7JO 33 7JO N34 N6 N 0 1 N N N -8.509 5.270 30.723 -2.498 4.738 -0.780 N34 7JO 34 7JO C35 C23 C 0 1 N N N -1.556 8.293 25.938 3.744 -1.542 1.646 C35 7JO 35 7JO O36 O6 O 0 1 N N N -2.721 5.882 23.634 5.734 0.949 0.696 O36 7JO 36 7JO C37 C24 C 0 1 N N R -2.264 9.628 25.794 3.131 -2.817 1.064 C37 7JO 37 7JO C38 C25 C 0 1 N N N -3.384 9.887 26.814 3.265 -3.956 2.076 C38 7JO 38 7JO H1 H1 H 0 1 N N N 2.239 17.231 25.294 -4.988 -1.228 -0.344 H1 7JO 39 7JO H2 H2 H 0 1 N N N -0.825 15.553 22.753 -1.460 -0.254 1.884 H2 7JO 40 7JO H3 H3 H 0 1 N N N 2.937 15.125 25.284 -4.072 -2.487 -1.246 H3 7JO 41 7JO H4 H4 H 0 1 N N N -4.066 4.981 26.255 2.772 1.194 -1.337 H4 7JO 42 7JO H5 H5 H 0 1 N N N -6.339 8.149 26.958 0.227 0.945 1.475 H5 7JO 43 7JO H6 H6 H 0 1 N N N -5.181 7.609 25.110 3.059 2.573 1.340 H6 7JO 44 7JO H7 H7 H 0 1 N N N -0.975 17.679 21.522 -2.717 1.470 3.108 H7 7JO 45 7JO H8 H8 H 0 1 N N N 2.084 19.365 24.017 -6.231 0.506 0.880 H8 7JO 46 7JO H9 H9 H 0 1 N N N -1.142 14.317 24.389 -0.549 -1.519 0.987 H9 7JO 47 7JO H10 H10 H 0 1 N N N -0.368 10.363 26.379 1.223 -1.905 1.257 H10 7JO 48 7JO H11 H11 H 0 1 N N N 2.050 11.327 27.255 0.123 -4.494 -2.929 H11 7JO 49 7JO H12 H12 H 0 1 N N N 3.190 12.038 27.003 -2.917 -3.988 -3.558 H12 7JO 50 7JO H13 H13 H 0 1 N N N -5.642 2.240 29.483 1.018 5.138 -3.442 H13 7JO 51 7JO H14 H14 H 0 1 N N N -1.706 6.156 25.756 4.233 -0.767 -0.315 H14 7JO 52 7JO H15 H15 H 0 1 N N N -3.187 7.918 23.931 4.332 0.864 2.230 H15 7JO 53 7JO H16 H16 H 0 1 N N N -6.281 5.626 24.519 5.017 3.318 0.192 H16 7JO 54 7JO H17 H17 H 0 1 N N N -8.733 4.544 31.373 -2.962 5.455 -1.239 H17 7JO 55 7JO H18 H18 H 0 1 N N N -8.224 6.088 31.223 -2.922 4.285 -0.034 H18 7JO 56 7JO H19 H19 H 0 1 N N N -1.121 8.259 26.948 4.774 -1.738 1.946 H19 7JO 57 7JO H20 H20 H 0 1 N N N -0.750 8.266 25.190 3.167 -1.225 2.516 H20 7JO 58 7JO H21 H21 H 0 1 N N N -1.846 6.093 23.330 6.176 1.766 0.964 H21 7JO 59 7JO H22 H22 H 0 1 N N N -2.692 9.693 24.783 3.652 -3.084 0.145 H22 7JO 60 7JO H23 H23 H 0 1 N N N -3.831 10.874 26.626 4.319 -4.127 2.293 H23 7JO 61 7JO H24 H24 H 0 1 N N N -4.156 9.110 26.715 2.743 -3.689 2.995 H24 7JO 62 7JO H25 H25 H 0 1 N N N -2.966 9.862 27.831 2.828 -4.864 1.661 H25 7JO 63 # 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 7JO F13 C2 SING N N 1 7JO C1 C2 DOUB Y N 2 7JO C1 C6 SING Y N 3 7JO C2 C3 SING Y N 4 7JO C6 C5 DOUB Y N 5 7JO O36 C31 SING N N 6 7JO C3 C4 DOUB Y N 7 7JO C5 C4 SING Y N 8 7JO C5 C7 SING N N 9 7JO O32 C26 SING N N 10 7JO C31 C26 SING N N 11 7JO C31 C30 SING N N 12 7JO C7 C12 DOUB Y N 13 7JO C7 C8 SING Y N 14 7JO C12 C11 SING Y N 15 7JO C26 C21 SING N N 16 7JO O16 C14 DOUB N N 17 7JO C8 C9 DOUB Y N 18 7JO C14 C11 SING N N 19 7JO C14 N15 SING N N 20 7JO C11 C10 DOUB Y N 21 7JO C30 C35 SING N N 22 7JO C30 O25 SING N N 23 7JO C37 C35 SING N N 24 7JO C37 N15 SING N N 25 7JO C37 C38 SING N N 26 7JO C9 C10 SING Y N 27 7JO C9 O18 SING N N 28 7JO C10 O17 SING N N 29 7JO C21 O25 SING N N 30 7JO C21 N19 SING N N 31 7JO N19 C22 SING Y N 32 7JO N19 C20 SING Y N 33 7JO C22 N27 DOUB Y N 34 7JO C20 N24 DOUB Y N 35 7JO C20 C23 SING Y N 36 7JO N24 C29 SING Y N 37 7JO N27 C23 SING Y N 38 7JO C23 C28 DOUB Y N 39 7JO C29 N33 DOUB Y N 40 7JO C28 N33 SING Y N 41 7JO C28 N34 SING N N 42 7JO C4 H1 SING N N 43 7JO C6 H2 SING N N 44 7JO C8 H3 SING N N 45 7JO C21 H4 SING N N 46 7JO C22 H5 SING N N 47 7JO C26 H6 SING N N 48 7JO C1 H7 SING N N 49 7JO C3 H8 SING N N 50 7JO C12 H9 SING N N 51 7JO N15 H10 SING N N 52 7JO O17 H11 SING N N 53 7JO O18 H12 SING N N 54 7JO C29 H13 SING N N 55 7JO C30 H14 SING N N 56 7JO C31 H15 SING N N 57 7JO O32 H16 SING N N 58 7JO N34 H17 SING N N 59 7JO N34 H18 SING N N 60 7JO C35 H19 SING N N 61 7JO C35 H20 SING N N 62 7JO O36 H21 SING N N 63 7JO C37 H22 SING N N 64 7JO C38 H23 SING N N 65 7JO C38 H24 SING N N 66 7JO C38 H25 SING N N 67 # 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 7JO InChI InChI 1.03 "InChI=1S/C25H25FN6O6/c1-11(31-24(37)15-7-13(8-16(33)19(15)34)12-2-4-14(26)5-3-12)6-17-20(35)21(36)25(38-17)32-10-30-18-22(27)28-9-29-23(18)32/h2-5,7-11,17,20-21,25,33-36H,6H2,1H3,(H,31,37)(H2,27,28,29)/t11-,17-,20-,21-,25-/m1/s1" 7JO InChIKey InChI 1.03 PQAIDYIFCYLFAS-RGJCZRFTSA-N 7JO SMILES_CANONICAL CACTVS 3.385 "C[C@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)NC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5" 7JO SMILES CACTVS 3.385 "C[CH](C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)NC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5" 7JO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)NC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F" 7JO SMILES "OpenEye OEToolkits" 2.0.6 "CC(CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)NC(=O)c4cc(cc(c4O)O)c5ccc(cc5)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 7JO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propan-2-yl]-5-(4-fluorophenyl)-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 7JO "Create component" 2016-11-02 RCSB 7JO "Initial release" 2017-11-22 RCSB #