data_8ZB # _chem_comp.id 8ZB _chem_comp.name "(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-propyl-oxolane-3,4-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-30 _chem_comp.pdbx_modified_date 2017-03-31 _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 279.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8ZB _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 5LGP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 8ZB C24 C1 C 0 1 N N N 52.275 32.406 130.324 5.646 -2.452 -0.329 C24 8ZB 1 8ZB C28 C2 C 0 1 N N N 51.691 33.558 131.098 4.477 -1.609 -0.843 C28 8ZB 2 8ZB C31 C3 C 0 1 N N N 51.475 34.752 130.189 4.042 -0.624 0.244 C31 8ZB 3 8ZB C36 C4 C 0 1 N N R 50.993 35.987 130.922 2.873 0.219 -0.270 C36 8ZB 4 8ZB C38 C5 C 0 1 N N R 50.051 37.843 129.860 0.584 0.340 -0.395 C38 8ZB 5 8ZB C39 C6 C 0 1 N N R 48.949 36.804 130.039 0.957 1.386 0.679 C39 8ZB 6 8ZB C40 C7 C 0 1 N N S 49.505 36.040 131.239 2.498 1.305 0.763 C40 8ZB 7 8ZB C49 C8 C 0 1 Y N N 50.091 37.736 127.333 -0.766 -1.530 0.630 C49 8ZB 8 8ZB C50 C9 C 0 1 Y N N 50.438 39.763 126.806 -2.796 -0.881 0.231 C50 8ZB 9 8ZB C51 C10 C 0 1 Y N N 50.380 39.728 128.191 -1.934 0.097 -0.293 C51 8ZB 10 8ZB C53 C11 C 0 1 Y N N 50.737 41.899 128.346 -3.759 1.309 -0.989 C53 8ZB 11 8ZB C55 C12 C 0 1 Y N N 50.666 41.016 126.209 -4.181 -0.682 0.100 C55 8ZB 12 8ZB N47 N1 N 0 1 Y N N 50.158 38.413 128.521 -0.660 -0.342 -0.031 N47 8ZB 13 8ZB N48 N2 N 0 1 Y N N 50.255 38.495 126.276 -2.020 -1.844 0.783 N48 8ZB 14 8ZB N52 N3 N 0 1 Y N N 50.523 40.768 129.025 -2.454 1.165 -0.889 N52 8ZB 15 8ZB N54 N4 N 0 1 Y N N 50.810 42.083 127.024 -4.608 0.417 -0.512 N54 8ZB 16 8ZB N57 N5 N 0 1 N N N 50.742 41.204 124.889 -5.079 -1.611 0.596 N57 8ZB 17 8ZB O37 O1 O 0 1 N N N 51.262 37.176 130.151 1.686 -0.593 -0.400 O37 8ZB 18 8ZB O41 O2 O 0 1 N N N 47.697 37.432 130.288 0.547 2.692 0.270 O41 8ZB 19 8ZB O42 O3 O 0 1 N N N 49.270 36.713 132.471 3.086 2.558 0.408 O42 8ZB 20 8ZB H2 H1 H 0 1 N N N 52.425 31.549 130.998 6.481 -1.799 -0.075 H2 8ZB 21 8ZB H1 H2 H 0 1 N N N 51.586 32.120 129.516 5.334 -3.004 0.557 H1 8ZB 22 8ZB H29 H3 H 0 1 N N N 53.241 32.707 129.893 5.956 -3.153 -1.104 H29 8ZB 23 8ZB H28 H4 H 0 1 N N N 52.382 33.839 131.906 4.790 -1.057 -1.730 H28 8ZB 24 8ZB H33 H5 H 0 1 N N N 50.727 33.252 131.530 3.642 -2.262 -1.097 H33 8ZB 25 8ZB H35 H6 H 0 1 N N N 50.725 34.482 129.431 3.730 -1.176 1.130 H35 8ZB 26 8ZB H31 H7 H 0 1 N N N 52.428 34.990 129.694 4.877 0.029 0.498 H31 8ZB 27 8ZB H61 H8 H 0 1 N N N 51.541 36.050 131.873 3.128 0.677 -1.226 H61 8ZB 28 8ZB H62 H9 H 0 1 N N N 49.886 38.652 130.586 0.486 0.816 -1.370 H62 8ZB 29 8ZB H44 H10 H 0 1 N N N 48.904 36.145 129.159 0.507 1.128 1.637 H44 8ZB 30 8ZB H43 H11 H 0 1 N N N 49.091 35.021 131.256 2.811 1.005 1.763 H43 8ZB 31 8ZB H58 H12 H 0 1 N N N 49.918 36.672 127.272 0.068 -2.124 0.973 H58 8ZB 32 8ZB H56 H13 H 0 1 N N N 50.869 42.786 128.948 -4.149 2.188 -1.479 H56 8ZB 33 8ZB H60 H14 H 0 1 N N N 50.905 42.172 124.699 -4.755 -2.410 1.040 H60 8ZB 34 8ZB H59 H15 H 0 1 N N N 51.495 40.660 124.518 -6.033 -1.463 0.499 H59 8ZB 35 8ZB H46 H16 H 0 1 N N N 47.026 36.769 130.396 0.757 3.388 0.908 H46 8ZB 36 8ZB H45 H17 H 0 1 N N N 49.632 36.202 133.185 2.883 3.276 1.023 H45 8ZB 37 # 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 8ZB N57 C55 SING N N 1 8ZB C55 C50 DOUB Y N 2 8ZB C55 N54 SING Y N 3 8ZB N48 C50 SING Y N 4 8ZB N48 C49 DOUB Y N 5 8ZB C50 C51 SING Y N 6 8ZB N54 C53 DOUB Y N 7 8ZB C49 N47 SING Y N 8 8ZB C51 N47 SING Y N 9 8ZB C51 N52 DOUB Y N 10 8ZB C53 N52 SING Y N 11 8ZB N47 C38 SING N N 12 8ZB C38 C39 SING N N 13 8ZB C38 O37 SING N N 14 8ZB C39 O41 SING N N 15 8ZB C39 C40 SING N N 16 8ZB O37 C36 SING N N 17 8ZB C31 C36 SING N N 18 8ZB C31 C28 SING N N 19 8ZB C24 C28 SING N N 20 8ZB C36 C40 SING N N 21 8ZB C40 O42 SING N N 22 8ZB C24 H2 SING N N 23 8ZB C24 H1 SING N N 24 8ZB C24 H29 SING N N 25 8ZB C28 H28 SING N N 26 8ZB C28 H33 SING N N 27 8ZB C31 H35 SING N N 28 8ZB C31 H31 SING N N 29 8ZB C36 H61 SING N N 30 8ZB C38 H62 SING N N 31 8ZB C39 H44 SING N N 32 8ZB C40 H43 SING N N 33 8ZB C49 H58 SING N N 34 8ZB C53 H56 SING N N 35 8ZB N57 H60 SING N N 36 8ZB N57 H59 SING N N 37 8ZB O41 H46 SING N N 38 8ZB O42 H45 SING N N 39 # 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 8ZB InChI InChI 1.03 "InChI=1S/C12H17N5O3/c1-2-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1" 8ZB InChIKey InChI 1.03 BKDAOQOLDUJANJ-WOUKDFQISA-N 8ZB SMILES_CANONICAL CACTVS 3.385 "CCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" 8ZB SMILES CACTVS 3.385 "CCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" 8ZB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O" 8ZB SMILES "OpenEye OEToolkits" 2.0.6 "CCCC1C(C(C(O1)n2cnc3c2ncnc3N)O)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 8ZB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-propyl-oxolane-3,4-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8ZB "Create component" 2017-03-30 EBI 8ZB "Initial release" 2017-04-05 RCSB #