data_QA7 # _chem_comp.id QA7 _chem_comp.name "5'-O-{(S)-hydroxy[(4-methyl-2-oxopentanoyl)oxy]phosphoryl}adenosine" _chem_comp.type non-polymer _chem_comp.pdbx_type ATOMN _chem_comp.formula "C16 H22 N5 O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-09 _chem_comp.pdbx_modified_date 2020-02-14 _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 459.348 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QA7 _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 6ULX _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 QA7 C01 C1 C 0 1 N N N 4.943 -25.560 -25.088 8.028 1.721 1.954 C01 QA7 1 QA7 C02 C2 C 0 1 N N N 5.193 -26.591 -26.182 7.742 2.319 0.575 C02 QA7 2 QA7 C03 C3 C 0 1 N N N 5.198 -27.975 -25.535 9.060 2.708 -0.096 C03 QA7 3 QA7 C04 C4 C 0 1 N N N 6.452 -26.283 -26.974 7.017 1.284 -0.288 C04 QA7 4 QA7 C05 C5 C 0 1 N N N 6.409 -24.876 -27.579 5.664 0.991 0.308 C05 QA7 5 QA7 C06 C6 C 0 1 N N N 7.677 -24.254 -28.143 4.756 0.009 -0.350 C06 QA7 6 QA7 C10 C7 C 0 1 N N N 8.468 -24.380 -31.542 0.105 -2.186 -0.387 C10 QA7 7 QA7 C11 C8 C 0 1 N N R 9.219 -25.374 -32.157 -1.114 -2.033 0.525 C11 QA7 8 QA7 C12 C9 C 0 1 N N S 8.317 -26.306 -33.098 -2.249 -2.958 0.043 C12 QA7 9 QA7 C13 C10 C 0 1 N N R 8.960 -27.350 -33.202 -3.428 -1.996 -0.241 C13 QA7 10 QA7 C14 C11 C 0 1 N N R 9.753 -27.531 -31.732 -3.042 -0.752 0.600 C14 QA7 11 QA7 C16 C12 C 0 1 Y N N 8.181 -28.212 -29.941 -3.105 1.334 -0.818 C16 QA7 12 QA7 C18 C13 C 0 1 Y N N 8.439 -30.380 -30.001 -5.101 2.082 -0.418 C18 QA7 13 QA7 C19 C14 C 0 1 Y N N 8.449 -31.796 -29.852 -6.327 2.762 -0.325 C19 QA7 14 QA7 C21 C15 C 0 1 Y N N 9.999 -31.963 -31.548 -7.077 1.140 1.136 C21 QA7 15 QA7 C23 C16 C 0 1 Y N N 9.254 -29.836 -30.952 -4.937 0.904 0.331 C23 QA7 16 QA7 N15 N1 N 0 1 Y N N 9.081 -28.488 -30.901 -3.671 0.454 0.055 N15 QA7 17 QA7 N17 N2 N 0 1 Y N N 7.778 -29.367 -29.384 -3.944 2.290 -1.092 N17 QA7 18 QA7 N20 N3 N 0 1 Y N N 9.225 -32.539 -30.629 -7.274 2.256 0.458 N20 QA7 19 QA7 N22 N4 N 0 1 Y N N 10.034 -30.651 -31.715 -5.940 0.478 1.092 N22 QA7 20 QA7 N24 N5 N 0 1 N N N 7.595 -32.419 -28.867 -6.543 3.932 -1.031 N24 QA7 21 QA7 O07 O1 O 0 1 N N N 7.697 -22.923 -28.644 3.548 -0.252 0.183 O07 QA7 22 QA7 O09 O2 O 0 1 N N N 9.331 -23.558 -30.810 1.184 -1.401 0.124 O09 QA7 23 QA7 O25 O3 O 0 1 N N N 9.772 -26.377 -31.155 -1.606 -0.684 0.461 O25 QA7 24 QA7 O26 O4 O 0 1 N N N 10.006 -27.313 -34.248 -4.662 -2.555 0.212 O26 QA7 25 QA7 O27 O5 O 0 1 N N N 8.068 -25.623 -34.416 -2.598 -3.894 1.065 O27 QA7 26 QA7 O28 O6 O 0 1 N N N 8.020 -21.387 -30.775 2.459 -0.909 -1.998 O28 QA7 27 QA7 O29 O7 O 0 1 N N N 9.871 -21.632 -29.185 3.328 -2.772 -0.534 O29 QA7 28 QA7 O30 O8 O 0 1 N N N 8.643 -24.945 -28.134 5.106 -0.554 -1.365 O30 QA7 29 QA7 O31 O9 O 0 1 N N N 5.388 -24.280 -27.601 5.316 1.553 1.319 O31 QA7 30 QA7 P08 P1 P 0 1 N N N 8.725 -22.357 -29.846 2.626 -1.324 -0.587 P08 QA7 31 QA7 H013 H1 H 0 0 N N N 4.025 -25.820 -24.541 8.655 0.837 1.844 H013 QA7 32 QA7 H011 H2 H 0 0 N N N 5.794 -25.551 -24.392 8.544 2.458 2.569 H011 QA7 33 QA7 H012 H3 H 0 0 N N N 4.830 -24.564 -25.542 7.089 1.444 2.432 H012 QA7 34 QA7 H021 H4 H 0 0 N N N 4.342 -26.552 -26.878 7.115 3.203 0.685 H021 QA7 35 QA7 H033 H5 H 0 0 N N N 4.259 -28.125 -24.982 9.687 1.824 -0.206 H033 QA7 36 QA7 H031 H6 H 0 0 N N N 5.290 -28.744 -26.316 8.856 3.134 -1.078 H031 QA7 37 QA7 H032 H7 H 0 0 N N N 6.048 -28.052 -24.842 9.577 3.445 0.519 H032 QA7 38 QA7 H042 H8 H 0 0 N N N 6.551 -27.018 -27.787 6.892 1.676 -1.297 H042 QA7 39 QA7 H041 H9 H 0 0 N N N 7.322 -26.357 -26.305 7.604 0.366 -0.325 H041 QA7 40 QA7 H102 H10 H 0 0 N N N 7.947 -23.784 -32.305 0.403 -3.234 -0.423 H102 QA7 41 QA7 H101 H11 H 0 0 N N N 7.730 -24.837 -30.867 -0.148 -1.845 -1.391 H101 QA7 42 QA7 H111 H12 H 0 0 N N N 10.040 -24.954 -32.757 -0.842 -2.280 1.551 H111 QA7 43 QA7 H121 H13 H 0 0 N N N 7.351 -26.448 -32.590 -1.954 -3.480 -0.867 H121 QA7 44 QA7 H131 H14 H 0 0 N N N 8.332 -28.242 -33.342 -3.480 -1.748 -1.301 H131 QA7 45 QA7 H141 H15 H 0 0 N N N 10.767 -27.891 -31.963 -3.321 -0.893 1.644 H141 QA7 46 QA7 H161 H16 H 0 0 N N N 7.839 -27.226 -29.663 -2.106 1.253 -1.220 H161 QA7 47 QA7 H211 H17 H 0 0 N N N 10.617 -32.587 -32.176 -7.874 0.763 1.760 H211 QA7 48 QA7 H242 H18 H 0 0 N N N 7.711 -33.412 -28.904 -5.844 4.292 -1.599 H242 QA7 49 QA7 H241 H19 H 0 0 N N N 7.841 -32.089 -27.956 -7.394 4.392 -0.959 H241 QA7 50 QA7 H261 H20 H 0 0 N N N 10.460 -28.147 -34.272 -4.901 -3.385 -0.223 H261 QA7 51 QA7 H271 H21 H 0 0 N N N 7.570 -24.827 -34.272 -3.308 -4.502 0.815 H271 QA7 52 QA7 H1 H22 H 0 1 N N N 9.899 -20.734 -29.494 3.469 -3.108 0.362 H1 QA7 53 # # 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 QA7 O27 C12 SING N N 1 QA7 O26 C13 SING N N 2 QA7 C13 C12 SING N N 3 QA7 C13 C14 SING N N 4 QA7 C12 C11 SING N N 5 QA7 C11 C10 SING N N 6 QA7 C11 O25 SING N N 7 QA7 C14 O25 SING N N 8 QA7 C14 N15 SING N N 9 QA7 N22 C21 DOUB Y N 10 QA7 N22 C23 SING Y N 11 QA7 C21 N20 SING Y N 12 QA7 C10 O09 SING N N 13 QA7 C23 N15 SING Y N 14 QA7 C23 C18 DOUB Y N 15 QA7 N15 C16 SING Y N 16 QA7 O09 P08 SING N N 17 QA7 O28 P08 DOUB N N 18 QA7 N20 C19 DOUB Y N 19 QA7 C18 C19 SING Y N 20 QA7 C18 N17 SING Y N 21 QA7 C16 N17 DOUB Y N 22 QA7 C19 N24 SING N N 23 QA7 P08 O29 SING N N 24 QA7 P08 O07 SING N N 25 QA7 O07 C06 SING N N 26 QA7 C06 O30 DOUB N N 27 QA7 C06 C05 SING N N 28 QA7 O31 C05 DOUB N N 29 QA7 C05 C04 SING N N 30 QA7 C04 C02 SING N N 31 QA7 C02 C03 SING N N 32 QA7 C02 C01 SING N N 33 QA7 C01 H013 SING N N 34 QA7 C01 H011 SING N N 35 QA7 C01 H012 SING N N 36 QA7 C02 H021 SING N N 37 QA7 C03 H033 SING N N 38 QA7 C03 H031 SING N N 39 QA7 C03 H032 SING N N 40 QA7 C04 H042 SING N N 41 QA7 C04 H041 SING N N 42 QA7 C10 H102 SING N N 43 QA7 C10 H101 SING N N 44 QA7 C11 H111 SING N N 45 QA7 C12 H121 SING N N 46 QA7 C13 H131 SING N N 47 QA7 C14 H141 SING N N 48 QA7 C16 H161 SING N N 49 QA7 C21 H211 SING N N 50 QA7 N24 H242 SING N N 51 QA7 N24 H241 SING N N 52 QA7 O26 H261 SING N N 53 QA7 O27 H271 SING N N 54 QA7 O29 H1 SING N N 55 # # 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 QA7 SMILES ACDLabs 12.01 "CC(C)CC(C(=O)OP(OCC1OC(C(C1O)O)n3cnc2c(N)ncnc23)(=O)O)=O" QA7 InChI InChI 1.03 "InChI=1S/C16H22N5O9P/c1-7(2)3-8(22)16(25)30-31(26,27)28-4-9-11(23)12(24)15(29-9)21-6-20-10-13(17)18-5-19-14(10)21/h5-7,9,11-12,15,23-24H,3-4H2,1-2H3,(H,26,27)(H2,17,18,19)/t9-,11-,12-,15-/m1/s1" QA7 InChIKey InChI 1.03 QRKXCZFTEMACEI-SDBHATRESA-N QA7 SMILES_CANONICAL CACTVS 3.385 "CC(C)CC(=O)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" QA7 SMILES CACTVS 3.385 "CC(C)CC(=O)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" QA7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)CC(=O)C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O" QA7 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CC(=O)C(=O)OP(=O)(O)OCC1C(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 QA7 "SYSTEMATIC NAME" ACDLabs 12.01 "5'-O-{(S)-hydroxy[(4-methyl-2-oxopentanoyl)oxy]phosphoryl}adenosine" QA7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 4-methyl-2-oxidanylidene-pentanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QA7 "Create component" 2019-10-09 RCSB QA7 "Initial release" 2020-02-19 RCSB ##