data_LQJ # _chem_comp.id LQJ _chem_comp.name "3'-O-[(R)-{[(2S,3aS,4S,6S,6aS)-6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl]adenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 N10 O12 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-08 _chem_comp.pdbx_modified_date 2019-07-26 _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 658.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LQJ _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 6O70 _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 LQJ P1 P1 P 0 1 N N N 12.061 68.198 -7.860 1.047 -0.725 2.023 P1 LQJ 1 LQJ P2 P2 P 0 1 N N N 18.593 70.383 -8.320 -5.486 -3.431 -0.078 P2 LQJ 2 LQJ N9 N1 N 0 1 Y N N 16.848 69.352 -15.335 -7.901 3.039 -2.421 N9 LQJ 3 LQJ C8 C1 C 0 1 Y N N 3.947 72.547 -7.720 9.014 -0.596 -2.486 C8 LQJ 4 LQJ N7 N2 N 0 1 Y N N 15.145 72.167 -13.794 -5.432 3.257 0.290 N7 LQJ 5 LQJ C5 C2 C 0 1 Y N N 4.602 71.433 -8.085 8.299 0.048 -1.462 C5 LQJ 6 LQJ C6 C3 C 0 1 Y N N 5.908 71.284 -7.825 6.897 -0.042 -1.474 C6 LQJ 7 LQJ N6 N3 N 0 1 Y N N 15.723 71.275 -11.923 -4.893 1.252 -0.384 N6 LQJ 8 LQJ N1 N4 N 0 1 Y N N 6.297 70.096 -8.308 6.463 0.664 -0.380 N1 LQJ 9 LQJ C2 C4 C 0 1 N N R 9.277 69.575 -6.528 3.728 1.899 1.604 C2 LQJ 10 LQJ N3 N5 N 0 1 Y N N 6.601 72.253 -7.203 6.302 -0.726 -2.446 N3 LQJ 11 LQJ C4 C5 C 0 1 Y N N 5.229 69.495 -8.823 7.566 1.152 0.255 C4 LQJ 12 LQJ N5 N6 N 0 1 N N N 2.646 72.609 -7.999 10.396 -0.547 -2.523 N5 LQJ 13 LQJ N4 N7 N 0 1 Y N N 4.544 73.567 -7.101 8.332 -1.257 -3.415 N4 LQJ 14 LQJ C7 C6 C 0 1 Y N N 5.981 73.524 -6.765 7.013 -1.313 -3.385 C7 LQJ 15 LQJ N2 N8 N 0 1 Y N N 4.190 70.319 -8.702 8.642 0.789 -0.381 N2 LQJ 16 LQJ C3 C7 C 0 1 N N R 7.648 69.458 -8.229 5.070 0.857 0.030 C3 LQJ 17 LQJ C9 C8 C 0 1 N N R 8.827 70.293 -8.760 4.612 -0.285 0.979 C9 LQJ 18 LQJ O3 O1 O 0 1 N N N 9.154 69.963 -10.118 4.132 -1.406 0.233 O3 LQJ 19 LQJ O2 O2 O 0 1 N N N 7.864 69.348 -6.808 4.940 2.043 0.843 O2 LQJ 20 LQJ C1 C9 C 0 1 N N N 9.472 70.742 -5.534 3.898 2.547 2.979 C1 LQJ 21 LQJ O1 O3 O 0 1 N N N 9.119 72.019 -6.092 4.036 3.961 2.826 O1 LQJ 22 LQJ C10 C10 C 0 1 N N S 9.967 69.862 -7.866 3.462 0.390 1.765 C10 LQJ 23 LQJ O4 O4 O 0 1 N N N 10.593 68.653 -8.376 2.197 0.042 1.198 O4 LQJ 24 LQJ O5 O5 O 0 1 N N N 12.478 66.983 -8.597 0.740 0.030 3.259 O5 LQJ 25 LQJ O12 O6 O 0 1 N N N 12.094 68.190 -6.376 1.558 -2.202 2.409 O12 LQJ 26 LQJ O6 O7 O 0 1 N N N 12.967 69.430 -8.401 -0.280 -0.835 1.119 O6 LQJ 27 LQJ C11 C11 C 0 1 N N N 13.875 70.129 -7.538 -1.512 -1.371 1.606 C11 LQJ 28 LQJ C12 C12 C 0 1 N N S 14.991 70.782 -8.367 -2.562 -1.328 0.494 C12 LQJ 29 LQJ O7 O8 O 0 1 N N N 14.589 71.011 -9.745 -2.917 0.038 0.189 O7 LQJ 30 LQJ C20 C13 C 0 1 N N S 16.209 69.847 -8.463 -3.878 -1.982 0.973 C20 LQJ 31 LQJ O9 O9 O 0 1 N N N 17.219 70.243 -7.509 -3.946 -3.323 0.455 O9 LQJ 32 LQJ O10 O10 O 0 1 N N N 19.371 69.133 -8.186 -6.408 -3.786 1.024 O10 LQJ 33 LQJ O11 O11 O 0 1 N N N 19.214 71.676 -7.955 -5.608 -4.482 -1.291 O11 LQJ 34 LQJ O8 O12 O 0 1 N N N 18.115 70.513 -9.842 -5.751 -1.904 -0.595 O8 LQJ 35 LQJ C19 C14 C 0 1 N N S 16.734 70.076 -9.889 -4.982 -1.113 0.330 C19 LQJ 36 LQJ C13 C15 C 0 1 N N S 15.844 71.210 -10.418 -4.204 -0.039 -0.462 C13 LQJ 37 LQJ C14 C16 C 0 1 Y N N 15.090 72.304 -12.475 -4.633 2.252 0.505 C14 LQJ 38 LQJ C15 C17 C 0 1 Y N N 15.824 71.056 -14.071 -6.253 2.965 -0.747 C15 LQJ 39 LQJ C16 C18 C 0 1 Y N N 16.193 70.503 -12.911 -5.917 1.676 -1.192 C16 LQJ 40 LQJ N8 N9 N 0 1 Y N N 16.906 69.356 -12.897 -6.585 1.150 -2.214 N8 LQJ 41 LQJ C17 C19 C 0 1 Y N N 17.322 68.641 -14.130 -7.549 1.825 -2.803 C17 LQJ 42 LQJ C18 C20 C 0 1 Y N N 16.146 70.489 -15.240 -7.290 3.646 -1.409 C18 LQJ 43 LQJ N10 N10 N 0 1 N N N 15.735 71.118 -16.338 -7.665 4.918 -1.015 N10 LQJ 44 LQJ H1 H1 H 0 1 N N N 9.718 68.667 -6.092 2.899 2.367 1.073 H1 LQJ 45 LQJ H2 H2 H 0 1 N N N 5.208 68.509 -9.263 7.549 1.752 1.153 H2 LQJ 46 LQJ H3 H3 H 0 1 N N N 2.277 73.481 -7.678 10.879 -0.999 -3.233 H3 LQJ 47 LQJ H4 H4 H 0 1 N N N 2.513 72.535 -8.987 10.883 -0.061 -1.839 H4 LQJ 48 LQJ H5 H5 H 0 1 N N N 6.513 74.319 -6.263 6.498 -1.862 -4.160 H5 LQJ 49 LQJ H6 H6 H 0 1 N N N 7.639 68.470 -8.712 4.419 0.917 -0.842 H6 LQJ 50 LQJ H7 H7 H 0 1 N N N 8.621 71.367 -8.637 5.419 -0.582 1.648 H7 LQJ 51 LQJ H8 H8 H 0 1 N N N 9.884 70.498 -10.407 4.795 -1.806 -0.345 H8 LQJ 52 LQJ H9 H9 H 0 1 N N N 8.842 70.559 -4.651 3.023 2.332 3.593 H9 LQJ 53 LQJ H10 H10 H 0 1 N N N 10.529 70.772 -5.231 4.788 2.146 3.463 H10 LQJ 54 LQJ H11 H11 H 0 1 N N N 9.257 72.698 -5.442 4.147 4.438 3.659 H11 LQJ 55 LQJ H12 H12 H 0 1 N N N 10.698 70.676 -7.752 3.500 0.106 2.817 H12 LQJ 56 LQJ H13 H13 H 0 1 N N N 12.401 67.345 -6.070 1.777 -2.754 1.646 H13 LQJ 57 LQJ H14 H14 H 0 1 N N N 13.327 70.908 -6.987 -1.359 -2.403 1.922 H14 LQJ 58 LQJ H15 H15 H 0 1 N N N 14.319 69.419 -6.825 -1.856 -0.779 2.454 H15 LQJ 59 LQJ H16 H16 H 0 1 N N N 15.294 71.727 -7.892 -2.190 -1.832 -0.398 H16 LQJ 60 LQJ H17 H17 H 0 1 N N N 15.903 68.799 -8.327 -3.941 -1.980 2.061 H17 LQJ 61 LQJ H18 H18 H 0 1 N N N 20.104 71.528 -7.657 -6.491 -4.533 -1.681 H18 LQJ 62 LQJ H19 H19 H 0 1 N N N 16.610 69.169 -10.498 -5.624 -0.670 1.091 H19 LQJ 63 LQJ H20 H20 H 0 1 N N N 16.281 72.160 -10.075 -4.087 -0.343 -1.502 H20 LQJ 64 LQJ H21 H21 H 0 1 N N N 14.613 73.113 -11.942 -3.876 2.217 1.274 H21 LQJ 65 LQJ H22 H22 H 0 1 N N N 17.894 67.725 -14.144 -8.072 1.369 -3.631 H22 LQJ 66 LQJ H23 H23 H 0 1 N N N 16.034 70.610 -17.146 -8.382 5.378 -1.480 H23 LQJ 67 LQJ H24 H24 H 0 1 N N N 14.737 71.179 -16.333 -7.212 5.351 -0.275 H24 LQJ 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 LQJ N10 C18 SING N N 1 LQJ N9 C18 DOUB Y N 2 LQJ N9 C17 SING Y N 3 LQJ C18 C15 SING Y N 4 LQJ C17 N8 DOUB Y N 5 LQJ C15 N7 SING Y N 6 LQJ C15 C16 DOUB Y N 7 LQJ N7 C14 DOUB Y N 8 LQJ C16 N8 SING Y N 9 LQJ C16 N6 SING Y N 10 LQJ C14 N6 SING Y N 11 LQJ N6 C13 SING N N 12 LQJ C13 C19 SING N N 13 LQJ C13 O7 SING N N 14 LQJ O3 C9 SING N N 15 LQJ C19 O8 SING N N 16 LQJ C19 C20 SING N N 17 LQJ O8 P2 SING N N 18 LQJ O7 C12 SING N N 19 LQJ C4 N2 DOUB Y N 20 LQJ C4 N1 SING Y N 21 LQJ C9 C3 SING N N 22 LQJ C9 C10 SING N N 23 LQJ N2 C5 SING Y N 24 LQJ O5 P1 DOUB N N 25 LQJ C20 C12 SING N N 26 LQJ C20 O9 SING N N 27 LQJ O6 P1 SING N N 28 LQJ O6 C11 SING N N 29 LQJ O4 C10 SING N N 30 LQJ O4 P1 SING N N 31 LQJ C12 C11 SING N N 32 LQJ P2 O10 DOUB N N 33 LQJ P2 O11 SING N N 34 LQJ P2 O9 SING N N 35 LQJ N1 C3 SING N N 36 LQJ N1 C6 SING Y N 37 LQJ C3 O2 SING N N 38 LQJ C5 C6 DOUB Y N 39 LQJ C5 C8 SING Y N 40 LQJ N5 C8 SING N N 41 LQJ C10 C2 SING N N 42 LQJ P1 O12 SING N N 43 LQJ C6 N3 SING Y N 44 LQJ C8 N4 DOUB Y N 45 LQJ N3 C7 DOUB Y N 46 LQJ N4 C7 SING Y N 47 LQJ O2 C2 SING N N 48 LQJ C2 C1 SING N N 49 LQJ O1 C1 SING N N 50 LQJ C2 H1 SING N N 51 LQJ C4 H2 SING N N 52 LQJ N5 H3 SING N N 53 LQJ N5 H4 SING N N 54 LQJ C7 H5 SING N N 55 LQJ C3 H6 SING N N 56 LQJ C9 H7 SING N N 57 LQJ O3 H8 SING N N 58 LQJ C1 H9 SING N N 59 LQJ C1 H10 SING N N 60 LQJ O1 H11 SING N N 61 LQJ C10 H12 SING N N 62 LQJ O12 H13 SING N N 63 LQJ C11 H14 SING N N 64 LQJ C11 H15 SING N N 65 LQJ C12 H16 SING N N 66 LQJ C20 H17 SING N N 67 LQJ O11 H18 SING N N 68 LQJ C19 H19 SING N N 69 LQJ C13 H20 SING N N 70 LQJ C14 H21 SING N N 71 LQJ C17 H22 SING N N 72 LQJ N10 H23 SING N N 73 LQJ N10 H24 SING N N 74 # # 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 LQJ SMILES ACDLabs 12.01 "P(O)(OC3C(CO)OC(n2c1c(c(ncn1)N)nc2)C3O)(=O)OCC6OC(n4cnc5c4ncnc5N)C7C6OP(=O)(O)O7" LQJ InChI InChI 1.03 "InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(32)12(7(1-31)38-19)40-43(33,34)37-2-8-13-14(42-44(35,36)41-13)20(39-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8+,11-,12-,13+,14+,19-,20+/m1/s1" LQJ InChIKey InChI 1.03 ZKDCIJKZCQKMKS-RJLGOGMOSA-N LQJ SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O[P](O)(=O)OC[C@@H]4O[C@@H]([C@H]5O[P](O)(=O)O[C@@H]45)n6cnc7c(N)ncnc67)[C@H]3O" LQJ SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O[P](O)(=O)OC[CH]4O[CH]([CH]5O[P](O)(=O)O[CH]45)n6cnc7c(N)ncnc67)[CH]3O" LQJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC[C@H]4[C@H]5[C@@H]([C@H](O4)n6cnc7c6ncnc7N)OP(=O)(O5)O)O)N" LQJ SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OCC4C5C(C(O4)n6cnc7c6ncnc7N)OP(=O)(O5)O)O)N" # # 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 LQJ "SYSTEMATIC NAME" ACDLabs 12.01 "3'-O-[(R)-{[(2S,3aS,4S,6S,6aS)-6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl]adenosine" LQJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(3~{a}~{S},4~{S},6~{S},6~{a}~{S})-4-(6-aminopurin-9-yl)-2-oxidanyl-2-oxidanylidene-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methyl [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LQJ "Create component" 2019-03-08 RCSB LQJ "Initial release" 2019-07-31 RCSB ##