data_LHD # _chem_comp.id LHD _chem_comp.name "2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H26 N9 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _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 448.456 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LHD _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 5TBJ _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 LHD C1 C1 C 0 1 Y N N 50.841 41.269 126.139 6.713 -2.417 0.327 C1 LHD 1 LHD C2 C2 C 0 1 Y N N 50.692 40.039 126.807 5.417 -1.882 0.242 C2 LHD 2 LHD C3 C3 C 0 1 Y N N 50.580 40.083 128.186 5.271 -0.485 0.287 C3 LHD 3 LHD N1 N1 N 0 1 Y N N 50.605 41.176 128.958 6.356 0.274 0.406 N1 LHD 4 LHD C4 C4 C 0 1 Y N N 50.761 42.277 128.219 7.551 -0.272 0.482 C4 LHD 5 LHD N2 N2 N 0 1 Y N N 50.876 42.389 126.892 7.738 -1.579 0.445 N2 LHD 6 LHD N3 N3 N 0 1 Y N N 50.460 38.776 128.590 3.925 -0.241 0.187 N3 LHD 7 LHD C5 C5 C 0 1 Y N N 50.512 38.025 127.450 3.298 -1.448 0.086 C5 LHD 8 LHD N4 N4 N 0 1 Y N N 50.649 38.730 126.352 4.175 -2.409 0.119 N4 LHD 9 LHD C6 C6 C 0 1 N N R 50.294 38.280 129.958 3.279 1.074 0.188 C6 LHD 10 LHD O1 O1 O 0 1 N N N 51.477 37.601 130.332 1.877 0.952 0.511 O1 LHD 11 LHD C7 C7 C 0 1 N N R 51.150 36.425 131.109 1.227 2.132 0.010 C7 LHD 12 LHD C8 C8 C 0 1 N N S 49.640 36.467 131.321 2.068 2.652 -1.171 C8 LHD 13 LHD C9 C9 C 0 1 N N R 49.154 37.275 130.116 3.270 1.678 -1.239 C9 LHD 14 LHD O2 O2 O 0 1 N N N 47.914 37.925 130.375 4.484 2.384 -1.502 O2 LHD 15 LHD O3 O3 O 0 1 N N N 49.307 37.089 132.556 2.518 3.984 -0.916 O3 LHD 16 LHD N5 N5 N 1 1 N N N 52.744 32.953 130.476 -2.397 1.037 0.269 N5 LHD 17 LHD C10 C10 C 0 1 N N N 53.310 31.854 131.305 -3.220 0.640 1.418 C10 LHD 18 LHD C11 C11 C 0 1 N N N 52.204 30.870 131.502 -4.610 0.298 0.946 C11 LHD 19 LHD N6 N6 N 0 1 N N N 50.935 41.387 124.811 6.918 -3.785 0.294 N6 LHD 20 LHD C12 C12 C 0 1 N N N 51.323 30.877 132.641 -5.578 1.309 0.779 C12 LHD 21 LHD N7 N7 N 0 1 N N N 50.315 30.009 132.770 -6.796 0.988 0.363 N7 LHD 22 LHD C13 C13 C 0 1 N N N 50.081 29.069 131.816 -7.114 -0.279 0.101 C13 LHD 23 LHD N8 N8 N 0 1 N N N 50.916 29.032 130.699 -6.212 -1.266 0.251 N8 LHD 24 LHD C14 C14 C 0 1 N N N 51.948 29.922 130.582 -4.946 -0.984 0.671 C14 LHD 25 LHD N9 N9 N 0 1 N N N 51.524 31.776 133.610 -5.262 2.621 1.047 N9 LHD 26 LHD C15 C15 C 0 1 N N N 50.723 28.086 129.591 -6.591 -2.650 -0.044 C15 LHD 27 LHD O4 O4 O 0 1 N N N 50.728 26.751 130.011 -6.655 -2.835 -1.459 O4 LHD 28 LHD C16 C16 C 0 1 N N N 51.806 26.411 130.864 -5.382 -3.031 -2.079 C16 LHD 29 LHD O5 O5 O 0 1 N N N 49.158 28.258 131.901 -8.241 -0.549 -0.281 O5 LHD 30 LHD C17 C17 C 0 1 N N N 51.674 35.197 130.393 -0.184 1.784 -0.469 C17 LHD 31 LHD C18 C18 C 0 1 N N N 52.190 34.083 131.281 -1.042 1.371 0.729 C18 LHD 32 LHD H1 H1 H 0 1 N N N 50.800 43.205 128.769 8.412 0.373 0.578 H1 LHD 33 LHD H2 H2 H 0 1 N N N 50.446 36.947 127.452 2.230 -1.586 -0.006 H2 LHD 34 LHD H3 H3 H 0 1 N N N 50.112 39.127 130.636 3.780 1.745 0.886 H3 LHD 35 LHD H4 H4 H 0 1 N N N 51.639 36.490 132.092 1.179 2.889 0.793 H4 LHD 36 LHD H5 H5 H 0 1 N N N 49.232 35.447 131.269 1.492 2.615 -2.095 H5 LHD 37 LHD H6 H6 H 0 1 N N N 49.095 36.629 129.228 3.102 0.905 -1.988 H6 LHD 38 LHD H7 H7 H 0 1 N N N 47.228 37.274 130.468 4.526 2.781 -2.383 H7 LHD 39 LHD H8 H8 H 0 1 N N N 49.626 36.557 133.275 3.053 4.362 -1.628 H8 LHD 40 LHD H26 H9 H 0 1 N N N 52.009 32.577 129.911 -2.350 0.275 -0.391 H26 LHD 41 LHD H9 H10 H 0 1 N N N 53.469 33.310 129.886 -2.808 1.843 -0.178 H9 LHD 42 LHD H10 H11 H 0 1 N N N 54.155 31.379 130.784 -2.776 -0.231 1.900 H10 LHD 43 LHD H11 H12 H 0 1 N N N 53.650 32.245 132.275 -3.271 1.463 2.131 H11 LHD 44 LHD H12 H13 H 0 1 N N N 51.023 42.353 124.567 6.162 -4.387 0.212 H12 LHD 45 LHD H13 H14 H 0 1 N N N 51.739 40.888 124.488 7.818 -4.142 0.353 H13 LHD 46 LHD H14 H15 H 0 1 N N N 52.586 29.861 129.713 -4.222 -1.777 0.791 H14 LHD 47 LHD H16 H16 H 0 1 N N N 50.926 31.790 134.411 -4.371 2.852 1.351 H16 LHD 48 LHD H15 H17 H 0 1 N N N 52.273 32.435 133.534 -5.931 3.314 0.931 H15 LHD 49 LHD H18 H18 H 0 1 N N N 51.534 28.228 128.862 -5.848 -3.328 0.378 H18 LHD 50 LHD H17 H19 H 0 1 N N N 49.757 28.300 129.111 -7.566 -2.861 0.395 H17 LHD 51 LHD H20 H20 H 0 1 N N N 51.732 25.350 131.144 -4.752 -2.160 -1.896 H20 LHD 52 LHD H19 H21 H 0 1 N N N 52.757 26.587 130.340 -4.907 -3.918 -1.660 H19 LHD 53 LHD H21 H22 H 0 1 N N N 51.766 27.033 131.771 -5.517 -3.164 -3.152 H21 LHD 54 LHD H22 H23 H 0 1 N N N 50.856 34.789 129.781 -0.629 2.655 -0.951 H22 LHD 55 LHD H23 H24 H 0 1 N N N 52.498 35.515 129.738 -0.133 0.961 -1.181 H23 LHD 56 LHD H25 H25 H 0 1 N N N 52.983 34.482 131.930 -1.093 2.194 1.441 H25 LHD 57 LHD H24 H26 H 0 1 N N N 51.363 33.708 131.901 -0.597 0.500 1.211 H24 LHD 58 # 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 LHD N6 C1 SING N N 1 LHD C1 C2 DOUB Y N 2 LHD C1 N2 SING Y N 3 LHD N4 C2 SING Y N 4 LHD N4 C5 DOUB Y N 5 LHD C2 C3 SING Y N 6 LHD N2 C4 DOUB Y N 7 LHD C5 N3 SING Y N 8 LHD C3 N3 SING Y N 9 LHD C3 N1 DOUB Y N 10 LHD C4 N1 SING Y N 11 LHD N3 C6 SING N N 12 LHD C15 O4 SING N N 13 LHD C15 N8 SING N N 14 LHD C6 C9 SING N N 15 LHD C6 O1 SING N N 16 LHD O4 C16 SING N N 17 LHD C9 O2 SING N N 18 LHD C9 C8 SING N N 19 LHD O1 C7 SING N N 20 LHD C17 C7 SING N N 21 LHD C17 C18 SING N N 22 LHD N5 C18 SING N N 23 LHD N5 C10 SING N N 24 LHD C14 N8 SING N N 25 LHD C14 C11 DOUB N N 26 LHD N8 C13 SING N N 27 LHD C7 C8 SING N N 28 LHD C10 C11 SING N N 29 LHD C8 O3 SING N N 30 LHD C11 C12 SING N N 31 LHD C13 O5 DOUB N N 32 LHD C13 N7 SING N N 33 LHD C12 N7 DOUB N N 34 LHD C12 N9 SING N N 35 LHD C4 H1 SING N N 36 LHD C5 H2 SING N N 37 LHD C6 H3 SING N N 38 LHD C7 H4 SING N N 39 LHD C8 H5 SING N N 40 LHD C9 H6 SING N N 41 LHD O2 H7 SING N N 42 LHD O3 H8 SING N N 43 LHD N5 H26 SING N N 44 LHD N5 H9 SING N N 45 LHD C10 H10 SING N N 46 LHD C10 H11 SING N N 47 LHD N6 H12 SING N N 48 LHD N6 H13 SING N N 49 LHD C14 H14 SING N N 50 LHD N9 H16 SING N N 51 LHD N9 H15 SING N N 52 LHD C15 H18 SING N N 53 LHD C15 H17 SING N N 54 LHD C16 H20 SING N N 55 LHD C16 H19 SING N N 56 LHD C16 H21 SING N N 57 LHD C17 H22 SING N N 58 LHD C17 H23 SING N N 59 LHD C18 H25 SING N N 60 LHD C18 H24 SING N N 61 # 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 LHD InChI InChI 1.03 "InChI=1S/C18H25N9O5/c1-31-8-26-5-9(14(19)25-18(26)30)4-21-3-2-10-12(28)13(29)17(32-10)27-7-24-11-15(20)22-6-23-16(11)27/h5-7,10,12-13,17,21,28-29H,2-4,8H2,1H3,(H2,19,25,30)(H2,20,22,23)/p+1/t10-,12-,13-,17-/m1/s1" LHD InChIKey InChI 1.03 YHTQXGJBVFZAQM-CNEMSGBDSA-O LHD SMILES_CANONICAL CACTVS 3.385 "COCN1C=C(C[NH2+]CC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N" LHD SMILES CACTVS 3.385 "COCN1C=C(C[NH2+]CC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N" LHD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COCN1C=C(C(=NC1=O)N)C[NH2+]CC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O" LHD SMILES "OpenEye OEToolkits" 2.0.6 "COCN1C=C(C(=NC1=O)N)C[NH2+]CCC2C(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 LHD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LHD "Create component" 2016-09-14 EBI LHD "Modify formula" 2017-09-14 EBI LHD "Initial release" 2017-09-20 RCSB #