data_78V # _chem_comp.id 78V _chem_comp.name "4-[2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]ethylamino]-1-(methoxymethyl)pyrimidin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H25 N9 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-14 _chem_comp.pdbx_modified_date 2017-09-15 _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 447.448 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 78V _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 5TBI _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 78V N N1 N 0 1 N N N 26.131 18.986 125.483 7.518 -1.081 0.188 N 78V 1 78V N1 N2 N 0 1 N N N 24.983 19.038 123.417 5.283 -0.553 -0.213 N1 78V 2 78V C6 C1 C 0 1 N N N 23.607 20.301 121.437 2.917 0.801 0.320 C6 78V 3 78V C5 C2 C 0 1 N N N 25.764 18.358 124.292 6.385 -1.235 -0.521 C5 78V 4 78V C4 C3 C 0 1 N N N 24.564 20.264 123.711 5.279 0.306 0.799 C4 78V 5 78V N4 N3 N 0 1 Y N N 23.926 24.885 116.172 -4.374 -0.349 0.099 N4 78V 6 78V N3 N4 N 0 1 N N N 24.514 20.585 119.178 0.578 1.488 0.079 N3 78V 7 78V C2 C4 C 0 1 N N N 25.635 20.214 125.786 7.559 -0.219 1.242 C2 78V 8 78V O2 O1 O 0 1 N N N 23.577 22.651 116.729 -2.257 0.743 -0.076 O2 78V 9 78V C C5 C 0 1 N N N 28.718 20.117 125.699 10.059 -0.101 -1.108 C 78V 10 78V O O2 O 0 1 N N N 28.053 19.476 126.778 9.303 -1.289 -1.347 O 78V 11 78V O1 O3 O 0 1 N N N 26.125 17.200 124.092 6.366 -2.010 -1.463 O1 78V 12 78V C1 C6 C 0 1 N N N 27.172 18.466 126.373 8.713 -1.849 -0.172 C1 78V 13 78V C3 C7 C 0 1 N N N 24.852 20.891 124.941 6.449 0.485 1.565 C3 78V 14 78V N2 N5 N 0 1 N N N 23.878 20.888 122.739 4.135 1.004 1.108 N2 78V 15 78V C7 C8 C 0 1 N N N 23.962 21.281 120.342 1.800 1.692 0.869 C7 78V 16 78V C8 C9 C 0 1 N N N 23.666 20.592 117.985 -0.518 2.329 0.578 C8 78V 17 78V C9 C10 C 0 1 N N R 24.283 21.403 116.859 -1.770 2.089 -0.268 C9 78V 18 78V C12 C11 C 0 1 N N S 25.777 21.769 116.941 -2.924 2.998 0.210 C12 78V 19 78V O4 O4 O 0 1 N N N 26.505 21.057 115.948 -3.024 4.158 -0.618 O4 78V 20 78V C11 C12 C 0 1 N N R 25.810 23.285 116.674 -4.183 2.115 0.064 C11 78V 21 78V O3 O5 O 0 1 N N N 26.842 23.644 115.762 -5.102 2.703 -0.859 O3 78V 22 78V C10 C13 C 0 1 N N R 24.441 23.525 116.048 -3.641 0.777 -0.486 C10 78V 23 78V C15 C14 C 0 1 Y N N 23.359 25.636 115.171 -5.558 -0.871 -0.356 C15 78V 24 78V N6 N6 N 0 1 Y N N 23.177 25.282 113.895 -6.384 -0.590 -1.359 N6 78V 25 78V C16 C15 C 0 1 Y N N 22.566 26.253 113.212 -7.481 -1.294 -1.543 C16 78V 26 78V N7 N7 N 0 1 Y N N 22.157 27.451 113.641 -7.817 -2.300 -0.756 N7 78V 27 78V C17 C16 C 0 1 Y N N 22.364 27.784 114.933 -7.053 -2.655 0.273 C17 78V 28 78V N8 N8 N 0 1 N N N 21.971 28.989 115.353 -7.414 -3.711 1.092 N8 78V 29 78V C14 C17 C 0 1 Y N N 22.995 26.835 115.760 -5.872 -1.933 0.510 C14 78V 30 78V N5 N9 N 0 1 Y N N 23.329 26.844 117.105 -4.880 -2.003 1.430 N5 78V 31 78V C13 C18 C 0 1 Y N N 23.877 25.667 117.296 -4.000 -1.075 1.191 C13 78V 32 78V H8 H1 H 0 1 N N N 22.539 20.048 121.367 3.110 1.060 -0.721 H8 78V 33 78V H9 H2 H 0 1 N N N 24.208 19.388 121.317 2.613 -0.244 0.384 H9 78V 34 78V H12 H3 H 0 1 N N N 24.677 19.633 119.436 0.312 0.515 0.069 H12 78V 35 78V H5 H5 H 0 1 N N N 25.881 20.657 126.740 8.467 -0.099 1.814 H5 78V 36 78V H1 H6 H 0 1 N N N 29.390 20.895 126.092 10.534 0.220 -2.036 H1 78V 37 78V H H7 H 0 1 N N N 29.305 19.375 125.137 9.396 0.686 -0.748 H 78V 38 78V H2 H8 H 0 1 N N N 27.974 20.578 125.032 10.825 -0.302 -0.359 H2 78V 39 78V H4 H9 H 0 1 N N N 26.696 18.029 127.263 9.430 -1.811 0.648 H4 78V 40 78V H3 H10 H 0 1 N N N 27.740 17.688 125.842 8.434 -2.885 -0.364 H3 78V 41 78V H6 H11 H 0 1 N N N 24.460 21.867 125.187 6.462 1.181 2.391 H6 78V 42 78V H7 H12 H 0 1 N N N 23.534 21.809 122.922 4.135 1.632 1.848 H7 78V 43 78V H11 H13 H 0 1 N N N 24.709 21.993 120.724 1.607 1.433 1.910 H11 78V 44 78V H10 H14 H 0 1 N N N 23.056 21.827 120.039 2.104 2.736 0.804 H10 78V 45 78V H13 H15 H 0 1 N N N 22.690 21.028 118.244 -0.727 2.074 1.617 H13 78V 46 78V H14 H16 H 0 1 N N N 23.525 19.556 117.642 -0.230 3.378 0.512 H14 78V 47 78V H15 H17 H 0 1 N N N 24.143 20.830 115.930 -1.557 2.269 -1.322 H15 78V 48 78V H19 H18 H 0 1 N N N 26.158 21.559 117.951 -2.778 3.285 1.252 H19 78V 49 78V H20 H19 H 0 1 N N N 26.469 20.126 116.135 -3.733 4.764 -0.362 H20 78V 50 78V H17 H20 H 0 1 N N N 25.896 23.833 117.624 -4.659 1.965 1.033 H17 78V 51 78V H18 H21 H 0 1 N N N 27.689 23.490 116.164 -5.428 3.572 -0.590 H18 78V 52 78V H16 H22 H 0 1 N N N 24.492 23.252 114.984 -3.717 0.754 -1.573 H16 78V 53 78V H22 H23 H 0 1 N N N 22.376 26.041 112.170 -8.130 -1.040 -2.367 H22 78V 54 78V H23 H24 H 0 1 N N N 21.557 29.489 114.592 -8.233 -4.201 0.918 H23 78V 55 78V H24 H25 H 0 1 N N N 21.300 28.884 116.087 -6.849 -3.960 1.839 H24 78V 56 78V H21 H26 H 0 1 N N N 24.256 25.343 118.254 -3.104 -0.907 1.769 H21 78V 57 # 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 78V C16 N7 DOUB Y N 1 78V C16 N6 SING Y N 2 78V N7 C17 SING Y N 3 78V N6 C15 DOUB Y N 4 78V C17 N8 SING N N 5 78V C17 C14 DOUB Y N 6 78V C15 C14 SING Y N 7 78V C15 N4 SING Y N 8 78V C14 N5 SING Y N 9 78V O3 C11 SING N N 10 78V O4 C12 SING N N 11 78V C10 N4 SING N N 12 78V C10 C11 SING N N 13 78V C10 O2 SING N N 14 78V N4 C13 SING Y N 15 78V C11 C12 SING N N 16 78V O2 C9 SING N N 17 78V C9 C12 SING N N 18 78V C9 C8 SING N N 19 78V N5 C13 DOUB Y N 20 78V C8 N3 SING N N 21 78V N3 C7 SING N N 22 78V C7 C6 SING N N 23 78V C6 N2 SING N N 24 78V N2 C4 SING N N 25 78V N1 C4 DOUB N N 26 78V N1 C5 SING N N 27 78V C4 C3 SING N N 28 78V O1 C5 DOUB N N 29 78V C5 N SING N N 30 78V C3 C2 DOUB N N 31 78V N C2 SING N N 32 78V N C1 SING N N 33 78V C O SING N N 34 78V C1 O SING N N 35 78V C6 H8 SING N N 36 78V C6 H9 SING N N 37 78V N3 H12 SING N N 38 78V C2 H5 SING N N 39 78V C H1 SING N N 40 78V C H SING N N 41 78V C H2 SING N N 42 78V C1 H4 SING N N 43 78V C1 H3 SING N N 44 78V C3 H6 SING N N 45 78V N2 H7 SING N N 46 78V C7 H11 SING N N 47 78V C7 H10 SING N N 48 78V C8 H13 SING N N 49 78V C8 H14 SING N N 50 78V C9 H15 SING N N 51 78V C12 H19 SING N N 52 78V O4 H20 SING N N 53 78V C11 H17 SING N N 54 78V O3 H18 SING N N 55 78V C10 H16 SING N N 56 78V C16 H22 SING N N 57 78V N8 H23 SING N N 58 78V N8 H24 SING N N 59 78V C13 H21 SING N N 60 # 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 78V InChI InChI 1.03 "InChI=1S/C18H25N9O5/c1-31-9-26-5-2-11(25-18(26)30)21-4-3-20-6-10-13(28)14(29)17(32-10)27-8-24-12-15(19)22-7-23-16(12)27/h2,5,7-8,10,13-14,17,20,28-29H,3-4,6,9H2,1H3,(H2,19,22,23)(H,21,25,30)/t10-,13-,14-,17-/m1/s1" 78V InChIKey InChI 1.03 ZZOHCVFRIAWCAC-IWCJZZDYSA-N 78V SMILES_CANONICAL CACTVS 3.385 "COCN1C=CC(=NC1=O)NCCNC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34" 78V SMILES CACTVS 3.385 "COCN1C=CC(=NC1=O)NCCNC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34" 78V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "COCN1C=CC(=NC1=O)NCCNC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O" 78V SMILES "OpenEye OEToolkits" 2.0.5 "COCN1C=CC(=NC1=O)NCCNCC2C(C(C(O2)n3cnc4c3ncnc4N)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 78V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "4-[2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]ethylamino]-1-(methoxymethyl)pyrimidin-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 78V "Create component" 2016-09-14 EBI 78V "Initial release" 2017-09-20 RCSB #