data_78K # _chem_comp.id 78K _chem_comp.name "(2~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]amino]-2-azanyl-butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H30 N10 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-12 _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 534.526 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 78K _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 5LV4 _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 78K C11 C1 C 0 1 N N N 23.430 -8.747 4.168 2.829 -1.316 1.184 C11 78K 1 78K C21 C2 C 0 1 N N N 22.375 -13.086 6.438 -0.129 -5.464 -0.193 C21 78K 2 78K C12 C3 C 0 1 N N N 24.247 -7.700 3.493 3.917 -0.595 0.431 C12 78K 3 78K C13 C4 C 0 1 N N N 25.477 -7.959 2.766 4.348 -1.065 -0.826 C13 78K 4 78K C14 C5 C 0 1 N N N 25.872 -5.659 2.499 5.859 0.678 -0.955 C14 78K 5 78K C15 C6 C 0 1 N N N 23.891 -6.410 3.618 4.491 0.516 0.948 C15 78K 6 78K C16 C7 C 0 1 N N N 24.236 -4.031 3.528 6.103 2.352 0.794 C16 78K 7 78K C17 C8 C 0 1 N N N 22.216 -3.876 2.252 4.324 3.942 0.565 C17 78K 8 78K C1 C9 C 0 1 Y N N 17.993 -9.922 -4.460 -6.968 0.661 -0.082 C1 78K 9 78K C2 C10 C 0 1 Y N N 19.001 -9.507 -3.578 -5.633 0.503 0.326 C2 78K 10 78K C3 C11 C 0 1 Y N N 19.648 -10.489 -2.850 -4.629 1.131 -0.431 C3 78K 11 78K N1 N1 N 0 1 Y N N 19.414 -11.799 -2.895 -4.976 1.846 -1.496 N1 78K 12 78K C4 C12 C 0 1 Y N N 18.438 -12.082 -3.760 -6.240 1.967 -1.840 C4 78K 13 78K N2 N2 N 0 1 Y N N 17.725 -11.246 -4.525 -7.218 1.396 -1.161 N2 78K 14 78K N3 N3 N 0 1 Y N N 20.571 -9.837 -2.074 -3.442 0.816 0.180 N3 78K 15 78K C5 C13 C 0 1 Y N N 20.428 -8.508 -2.368 -3.732 0.032 1.257 C5 78K 16 78K N4 N4 N 0 1 Y N N 19.503 -8.252 -3.258 -5.018 -0.151 1.341 N4 78K 17 78K C6 C14 C 0 1 N N R 21.480 -10.438 -1.109 -2.107 1.243 -0.246 C6 78K 18 78K O1 O1 O 0 1 N N N 21.051 -10.066 0.175 -1.104 0.329 0.248 O1 78K 19 78K C7 C15 C 0 1 N N R 22.148 -10.400 1.062 0.135 1.070 0.216 C7 78K 20 78K C8 C16 C 0 1 N N S 23.434 -10.269 0.230 -0.241 2.488 0.703 C8 78K 21 78K C9 C17 C 0 1 N N R 22.920 -9.965 -1.189 -1.749 2.604 0.391 C9 78K 22 78K O2 O2 O 0 1 N N N 23.641 -10.677 -2.182 -1.990 3.668 -0.532 O2 78K 23 78K O3 O3 O 0 1 N N N 24.221 -11.462 0.306 0.497 3.476 -0.019 O3 78K 24 78K C10 C18 C 0 1 N N N 22.086 -9.512 2.267 1.158 0.437 1.161 C10 78K 25 78K N5 N5 N 0 1 N N N 23.127 -9.902 3.270 1.518 -0.899 0.669 N5 78K 26 78K N6 N6 N 0 1 N N N 17.310 -9.091 -5.251 -7.999 0.062 0.620 N6 78K 27 78K N7 N7 N 0 1 N N N 26.231 -6.959 2.298 5.304 -0.414 -1.477 N7 78K 28 78K N8 N8 N 0 1 N N N 24.668 -5.386 3.154 5.473 1.148 0.246 N8 78K 29 78K N9 N9 N 0 1 N N N 25.884 -9.210 2.553 3.782 -2.192 -1.375 N9 78K 30 78K O4 O4 O 0 1 N N N 23.528 -3.372 2.514 5.605 3.503 0.110 O4 78K 31 78K O5 O5 O 0 1 N N N 26.607 -4.713 2.185 6.733 1.262 -1.575 O5 78K 32 78K C18 C19 C 0 1 N N N 22.818 -11.158 4.027 0.481 -1.883 1.010 C18 78K 33 78K C19 C20 C 0 1 N N N 21.605 -11.017 4.937 0.715 -3.168 0.214 C19 78K 34 78K C20 C21 C 0 1 N N R 21.406 -11.910 6.118 -0.421 -4.154 0.493 C20 78K 35 78K N10 N10 N 0 1 N N N 19.988 -12.176 6.418 -1.683 -3.605 -0.019 N10 78K 36 78K O6 O6 O 0 1 N N N 22.003 -13.484 7.614 0.723 -6.339 0.366 O6 78K 37 78K O7 O7 O 0 1 N N N 23.368 -13.451 5.863 -0.661 -5.727 -1.245 O7 78K 38 78K H12 H1 H 0 1 N N N 22.482 -8.297 4.497 2.946 -2.391 1.053 H12 78K 39 78K H11 H2 H 0 1 N N N 23.984 -9.117 5.044 2.897 -1.070 2.244 H11 78K 40 78K H15 H3 H 0 1 N N N 22.956 -6.174 4.103 4.175 0.899 1.908 H15 78K 41 78K H19 H4 H 0 1 N N N 25.128 -3.436 3.773 5.871 2.432 1.856 H19 78K 42 78K H18 H5 H 0 1 N N N 23.589 -4.104 4.414 7.183 2.289 0.662 H18 78K 43 78K H21 H6 H 0 1 N N N 21.752 -3.291 1.444 3.595 3.144 0.424 H21 78K 44 78K H22 H7 H 0 1 N N N 22.283 -4.931 1.949 4.382 4.197 1.624 H22 78K 45 78K H20 H8 H 0 1 N N N 21.603 -3.794 3.162 4.017 4.819 -0.003 H20 78K 46 78K H1 H9 H 0 1 N N N 18.189 -13.129 -3.856 -6.487 2.556 -2.712 H1 78K 47 78K H2 H10 H 0 1 N N N 21.027 -7.737 -1.906 -3.002 -0.379 1.939 H2 78K 48 78K H3 H11 H 0 1 N N N 21.461 -11.533 -1.216 -2.059 1.307 -1.333 H3 78K 49 78K H4 H12 H 0 1 N N N 22.051 -11.446 1.387 0.529 1.108 -0.799 H4 78K 50 78K H5 H13 H 0 1 N N N 24.009 -9.405 0.594 -0.061 2.585 1.773 H5 78K 51 78K H6 H14 H 0 1 N N N 22.950 -8.880 -1.370 -2.318 2.758 1.308 H6 78K 52 78K H7 H15 H 0 1 N N N 24.537 -10.362 -2.211 -1.782 4.546 -0.184 H7 78K 53 78K H8 H16 H 0 1 N N N 24.508 -11.596 1.202 0.301 4.385 0.246 H8 78K 54 78K H10 H17 H 0 1 N N N 22.257 -8.471 1.957 2.051 1.062 1.201 H10 78K 55 78K H9 H18 H 0 1 N N N 21.091 -9.599 2.728 0.729 0.353 2.159 H9 78K 56 78K H14 H20 H 0 1 N N N 16.663 -9.614 -5.805 -7.804 -0.475 1.404 H14 78K 57 78K H13 H21 H 0 1 N N N 16.810 -8.432 -4.689 -8.917 0.179 0.329 H13 78K 58 78K H16 H22 H 0 1 N N N 26.734 -9.381 2.054 3.084 -2.666 -0.897 H16 78K 59 78K H17 H23 H 0 1 N N N 25.340 -9.977 2.892 4.081 -2.513 -2.241 H17 78K 60 78K H24 H24 H 0 1 N N N 22.623 -11.964 3.305 0.526 -2.102 2.077 H24 78K 61 78K H23 H25 H 0 1 N N N 23.691 -11.420 4.643 -0.500 -1.476 0.765 H23 78K 62 78K H25 H26 H 0 1 N N N 21.627 -9.988 5.326 0.742 -2.936 -0.850 H25 78K 63 78K H26 H27 H 0 1 N N N 20.720 -11.148 4.297 1.664 -3.613 0.513 H26 78K 64 78K H27 H28 H 0 1 N N N 21.662 -11.221 6.936 -0.505 -4.318 1.567 H27 78K 65 78K H28 H29 H 0 1 N N N 19.922 -12.777 7.215 -1.934 -2.759 0.471 H28 78K 66 78K H29 H30 H 0 1 N N N 19.521 -11.313 6.612 -1.631 -3.444 -1.014 H29 78K 67 78K H30 H32 H 0 1 N N N 22.635 -14.108 7.952 0.878 -7.165 -0.112 H30 78K 68 # 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 78K N6 C1 SING N N 1 78K N2 C1 DOUB Y N 2 78K N2 C4 SING Y N 3 78K C1 C2 SING Y N 4 78K C4 N1 DOUB Y N 5 78K C2 N4 SING Y N 6 78K C2 C3 DOUB Y N 7 78K N4 C5 DOUB Y N 8 78K N1 C3 SING Y N 9 78K C3 N3 SING Y N 10 78K C5 N3 SING Y N 11 78K O2 C9 SING N N 12 78K N3 C6 SING N N 13 78K C9 C6 SING N N 14 78K C9 C8 SING N N 15 78K C6 O1 SING N N 16 78K O1 C7 SING N N 17 78K C8 O3 SING N N 18 78K C8 C7 SING N N 19 78K C7 C10 SING N N 20 78K O5 C14 DOUB N N 21 78K C17 O4 SING N N 22 78K C10 N5 SING N N 23 78K N7 C14 SING N N 24 78K N7 C13 DOUB N N 25 78K C14 N8 SING N N 26 78K O4 C16 SING N N 27 78K N9 C13 SING N N 28 78K C13 C12 SING N N 29 78K N8 C16 SING N N 30 78K N8 C15 SING N N 31 78K N5 C18 SING N N 32 78K N5 C11 SING N N 33 78K C12 C15 DOUB N N 34 78K C12 C11 SING N N 35 78K C18 C19 SING N N 36 78K C19 C20 SING N N 37 78K O7 C21 DOUB N N 38 78K C20 N10 SING N N 39 78K C20 C21 SING N N 40 78K C21 O6 SING N N 41 78K C11 H12 SING N N 42 78K C11 H11 SING N N 43 78K C15 H15 SING N N 44 78K C16 H19 SING N N 45 78K C16 H18 SING N N 46 78K C17 H21 SING N N 47 78K C17 H22 SING N N 48 78K C17 H20 SING N N 49 78K C4 H1 SING N N 50 78K C5 H2 SING N N 51 78K C6 H3 SING N N 52 78K C7 H4 SING N N 53 78K C8 H5 SING N N 54 78K C9 H6 SING N N 55 78K O2 H7 SING N N 56 78K O3 H8 SING N N 57 78K C10 H10 SING N N 58 78K C10 H9 SING N N 59 78K N6 H14 SING N N 60 78K N6 H13 SING N N 61 78K N9 H16 SING N N 62 78K N9 H17 SING N N 63 78K C18 H24 SING N N 64 78K C18 H23 SING N N 65 78K C19 H25 SING N N 66 78K C19 H26 SING N N 67 78K C20 H27 SING N N 68 78K N10 H28 SING N N 69 78K N10 H29 SING N N 70 78K O6 H30 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 78K InChI InChI 1.03 "InChI=1S/C21H30N10O7/c1-37-9-30-5-10(16(23)28-21(30)36)4-29(3-2-11(22)20(34)35)6-12-14(32)15(33)19(38-12)31-8-27-13-17(24)25-7-26-18(13)31/h5,7-8,11-12,14-15,19,32-33H,2-4,6,9,22H2,1H3,(H,34,35)(H2,23,28,36)(H2,24,25,26)/t11-,12-,14-,15-,19-/m1/s1" 78K InChIKey InChI 1.03 UCWJYOSDGSOMTM-FSVZYJJUSA-N 78K SMILES_CANONICAL CACTVS 3.385 "COCN1C=C(CN(CC[C@@H](N)C(O)=O)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N" 78K SMILES CACTVS 3.385 "COCN1C=C(CN(CC[CH](N)C(O)=O)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N" 78K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "COCN1C=C(C(=NC1=O)N)CN(CC[C@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O" 78K SMILES "OpenEye OEToolkits" 2.0.5 "COCN1C=C(C(=NC1=O)N)CN(CCC(C(=O)O)N)CC2C(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 78K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(2~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]amino]-2-azanyl-butanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 78K "Create component" 2016-09-12 EBI 78K "Initial release" 2017-09-20 RCSB #