data_AJQ # _chem_comp.id AJQ _chem_comp.name ;[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl]oxy-phosphinic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H30 N10 O15 P3 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-08-21 _chem_comp.pdbx_modified_date 2018-04-27 _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 851.637 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AJQ _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 5OSY _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 AJQ C1 C4 C 0 1 Y N N -25.900 5.626 -0.528 9.460 1.134 -0.655 C1 AJQ 1 AJQ C2 C5 C 0 1 Y N N -27.078 5.040 -0.118 9.789 2.471 -0.906 C2 AJQ 2 AJQ C3 C6 C 0 1 N N N -27.979 5.731 0.687 10.933 2.751 -1.690 C3 AJQ 3 AJQ C4 C8 C 0 1 Y N N -26.013 3.615 -1.325 7.999 2.469 0.315 C4 AJQ 4 AJQ C5 C2 C 0 1 N N N -26.499 7.566 0.639 11.286 0.431 -1.883 C5 AJQ 5 AJQ O1 O6G O 0 1 N N N -15.283 -4.996 -1.199 -11.729 4.373 1.323 O1 AJQ 6 AJQ C6 C6G C 0 1 N N N -15.519 -3.934 -0.583 -11.282 3.238 1.362 C6 AJQ 7 AJQ N1 N1G N 0 1 N N N -14.583 -3.390 0.202 -11.792 2.329 2.207 N1 AJQ 8 AJQ C7 C2G C 0 1 N N N -14.818 -2.253 0.870 -11.320 1.102 2.260 C7 AJQ 9 AJQ N2 N2G N 0 1 N N N -13.849 -1.727 1.657 -11.882 0.218 3.142 N2 AJQ 10 AJQ N3 N3G N 0 1 N N N -16.010 -1.621 0.770 -10.297 0.678 1.472 N3 AJQ 11 AJQ C8 C4G C 0 1 Y N N -16.986 -2.136 -0.014 -9.708 1.533 0.576 C8 AJQ 12 AJQ C9 C5G C 0 1 Y N N -16.753 -3.310 -0.708 -10.179 2.837 0.483 C9 AJQ 13 AJQ N4 N7G N 0 1 Y N N -17.872 -3.600 -1.401 -9.446 3.465 -0.466 N4 AJQ 14 AJQ C10 C8G C 0 1 Y N N -18.775 -2.626 -1.141 -8.572 2.631 -0.952 C10 AJQ 15 AJQ N5 N9G N 0 1 Y N N -18.230 -1.739 -0.296 -8.697 1.424 -0.328 N5 AJQ 16 AJQ C11 C1P C 0 1 N N R -18.888 -0.520 0.236 -7.896 0.226 -0.592 C11 AJQ 17 AJQ O2 O4P O 0 1 N N N -19.955 -0.852 1.129 -6.627 0.588 -1.177 O2 AJQ 18 AJQ C12 C2P C 0 1 N N R -19.506 0.274 -0.900 -8.584 -0.656 -1.658 C12 AJQ 19 AJQ O3 O2P O 0 1 N N N -18.612 1.307 -1.325 -9.309 -1.719 -1.036 O3 AJQ 20 AJQ C13 C3P C 0 1 N N S -20.766 0.862 -0.302 -7.412 -1.218 -2.494 C13 AJQ 21 AJQ O4 O3P O 0 1 N N N -20.512 2.200 0.136 -7.378 -2.644 -2.414 O4 AJQ 22 AJQ C14 C4P C 0 1 N N S -21.096 -0.022 0.892 -6.155 -0.608 -1.835 C14 AJQ 23 AJQ C15 C5P C 0 1 N N N -22.305 -0.917 0.637 -5.114 -0.256 -2.899 C15 AJQ 24 AJQ S1 S5P S 0 1 N N N -23.760 0.040 0.361 -3.594 0.318 -2.091 S1 AJQ 25 AJQ P1 PA P 0 1 N N N -24.428 -0.260 -1.554 -2.740 -1.476 -1.352 P1 AJQ 26 AJQ O5 OA1 O 0 1 N N N -25.672 0.556 -1.812 -2.471 -2.395 -2.480 O5 AJQ 27 AJQ O6 OA2 O 0 1 N N N -24.719 -1.722 -1.790 -3.763 -2.173 -0.322 O6 AJQ 28 AJQ O7 OAB O 0 1 N N N -23.289 0.216 -2.583 -1.360 -1.140 -0.593 O7 AJQ 29 AJQ P2 PB P 0 1 N N R -22.301 -0.833 -3.295 -0.257 -2.032 0.169 P2 AJQ 30 AJQ S2 SB S 0 1 N N N -23.301 -1.874 -4.778 0.563 -3.447 -1.180 S2 AJQ 31 AJQ O8 OB O 0 1 N N N -21.832 -1.833 -2.310 -0.893 -2.740 1.302 O8 AJQ 32 AJQ O9 OBC O 0 1 N N N -21.029 -0.016 -3.859 0.915 -1.077 0.724 O9 AJQ 33 AJQ P3 PC P 0 1 N N N -20.999 1.045 -5.079 2.272 -1.337 1.549 P3 AJQ 34 AJQ O10 OC1 O 0 1 N N N -20.447 0.299 -6.268 3.154 -2.240 0.777 O10 AJQ 35 AJQ O11 OC2 O 0 1 N N N -20.024 2.137 -4.709 1.917 -2.016 2.966 O11 AJQ 36 AJQ S3 S5* S 0 1 N N N -22.815 1.910 -5.635 3.263 0.508 1.879 S3 AJQ 37 AJQ C16 C5* C 0 1 N N N -23.711 2.703 -4.338 4.742 0.017 2.807 C16 AJQ 38 AJQ C17 C4* C 0 1 N N S -23.065 4.012 -3.910 5.746 -0.639 1.856 C17 AJQ 39 AJQ O12 O4* O 0 1 N N N -24.072 4.866 -3.354 6.234 0.332 0.915 O12 AJQ 40 AJQ C18 C3* C 0 1 N N S -22.085 3.754 -2.786 6.960 -1.157 2.652 C18 AJQ 41 AJQ O13 O3* O 0 1 N N N -21.116 4.803 -2.765 7.099 -2.570 2.490 O13 AJQ 42 AJQ C19 C2* C 0 1 N N R -22.960 3.832 -1.557 8.168 -0.419 2.024 C19 AJQ 43 AJQ O14 O2* O 0 1 N N N -22.191 4.186 -0.405 9.285 -1.298 1.883 O14 AJQ 44 AJQ C20 C1* C 0 1 N N R -23.942 4.931 -1.928 7.611 -0.005 0.638 C20 AJQ 45 AJQ N6 N9 N 0 1 Y N N -25.258 4.724 -1.272 8.332 1.160 0.119 N6 AJQ 46 AJQ N7 N7 N 1 1 Y N N -27.138 3.797 -0.615 8.858 3.238 -0.288 N7 AJQ 47 AJQ C21 CM7 C 0 1 N N N -28.210 2.781 -0.448 8.823 4.702 -0.298 C21 AJQ 48 AJQ N8 N3 N 0 1 N N N -25.623 6.893 -0.141 10.226 0.158 -1.156 N8 AJQ 49 AJQ N9 N2 N 0 1 N N N -26.211 8.834 1.021 12.041 -0.603 -2.376 N9 AJQ 50 AJQ N10 N1 N 0 1 N N N -27.658 6.993 1.046 11.658 1.713 -2.162 N10 AJQ 51 AJQ O15 O6 O 0 1 N N N -29.155 5.194 1.117 11.256 3.901 -1.935 O15 AJQ 52 AJQ H1 H1 H 0 1 N N N -25.754 2.712 -1.858 7.149 2.815 0.885 H1 AJQ 53 AJQ H2 H2 H 0 1 N N N -12.965 -2.187 1.737 -12.613 0.501 3.713 H2 AJQ 54 AJQ H3 H3 H 0 1 N N N -14.018 -0.878 2.158 -11.548 -0.691 3.196 H3 AJQ 55 AJQ H4 H4 H 0 1 N N N -16.170 -0.773 1.275 -9.981 -0.236 1.544 H4 AJQ 56 AJQ H5 H5 H 0 1 N N N -19.774 -2.572 -1.549 -7.854 2.861 -1.725 H5 AJQ 57 AJQ H6 H6 H 0 1 N N N -18.143 0.106 0.748 -7.743 -0.338 0.328 H6 AJQ 58 AJQ H7 H7 H 0 1 N N N -19.762 -0.398 -1.732 -9.245 -0.056 -2.282 H7 AJQ 59 AJQ H8 H8 H 0 1 N N N -17.830 0.916 -1.696 -9.712 -2.339 -1.660 H8 AJQ 60 AJQ H9 H9 H 0 1 N N N -21.586 0.828 -1.035 -7.496 -0.896 -3.532 H9 AJQ 61 AJQ H10 H10 H 0 1 N N N -21.304 2.567 0.511 -8.171 -3.076 -2.759 H10 AJQ 62 AJQ H11 H11 H 0 1 N N N -21.297 0.614 1.767 -5.735 -1.301 -1.106 H11 AJQ 63 AJQ H12 H12 H 0 1 N N N -22.462 -1.565 1.512 -4.894 -1.139 -3.499 H12 AJQ 64 AJQ H13 H13 H 0 1 N N N -22.111 -1.538 -0.250 -5.504 0.533 -3.542 H13 AJQ 65 AJQ H14 H14 H 0 1 N N N -25.626 -1.826 -2.052 -3.984 -1.626 0.444 H14 AJQ 66 AJQ H15 H15 H 0 1 N N N -23.197 -3.102 -4.364 1.098 -2.673 -2.141 H15 AJQ 67 AJQ H16 H16 H 0 1 N N N -19.282 2.114 -5.302 1.341 -1.478 3.526 H16 AJQ 68 AJQ H17 H17 H 0 1 N N N -24.733 2.910 -4.689 5.195 0.897 3.262 H17 AJQ 69 AJQ H18 H18 H 0 1 N N N -23.751 2.028 -3.471 4.464 -0.692 3.586 H18 AJQ 70 AJQ H19 H19 H 0 1 N N N -22.556 4.485 -4.763 5.270 -1.463 1.325 H19 AJQ 71 AJQ H20 H20 H 0 1 N N N -21.625 2.760 -2.883 6.861 -0.902 3.707 H20 AJQ 72 AJQ H21 H21 H 0 1 N N N -20.496 4.648 -2.062 7.848 -2.949 2.970 H21 AJQ 73 AJQ H22 H22 H 0 1 N N N -23.494 2.882 -1.408 8.437 0.458 2.614 H22 AJQ 74 AJQ H23 H23 H 0 1 N N N -22.760 4.229 0.355 9.613 -1.655 2.720 H23 AJQ 75 AJQ H24 H24 H 0 1 N N N -23.527 5.904 -1.625 7.669 -0.837 -0.063 H24 AJQ 76 AJQ H25 H25 H 0 1 N N N -29.013 3.194 0.180 9.393 5.085 0.549 H25 AJQ 77 AJQ H26 H26 H 0 1 N N N -28.617 2.512 -1.434 9.261 5.069 -1.227 H26 AJQ 78 AJQ H27 H27 H 0 1 N N N -27.793 1.884 0.033 7.790 5.042 -0.225 H27 AJQ 79 AJQ H28 H28 H 0 1 N N N -25.357 9.263 0.726 12.826 -0.417 -2.914 H28 AJQ 80 AJQ H29 H29 H 0 1 N N N -26.852 9.340 1.598 11.789 -1.521 -2.187 H29 AJQ 81 AJQ H30 H30 H 0 1 N N N -28.287 7.514 1.623 12.446 1.880 -2.702 H30 AJQ 82 # 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 AJQ O10 P3 DOUB N N 1 AJQ S3 P3 SING N N 2 AJQ S3 C16 SING N N 3 AJQ P3 O11 SING N N 4 AJQ P3 O9 SING N N 5 AJQ S2 P2 SING N N 6 AJQ C16 C17 SING N N 7 AJQ C17 O12 SING N N 8 AJQ C17 C18 SING N N 9 AJQ O9 P2 SING N N 10 AJQ O12 C20 SING N N 11 AJQ P2 O7 SING N N 12 AJQ P2 O8 DOUB N N 13 AJQ C18 O13 SING N N 14 AJQ C18 C19 SING N N 15 AJQ O7 P1 SING N N 16 AJQ C20 C19 SING N N 17 AJQ C20 N6 SING N N 18 AJQ O5 P1 DOUB N N 19 AJQ O6 P1 SING N N 20 AJQ C19 O14 SING N N 21 AJQ P1 S1 SING N N 22 AJQ N4 C10 DOUB Y N 23 AJQ N4 C9 SING Y N 24 AJQ C4 N6 SING Y N 25 AJQ C4 N7 DOUB Y N 26 AJQ O3 C12 SING N N 27 AJQ N6 C1 SING Y N 28 AJQ O1 C6 DOUB N N 29 AJQ C10 N5 SING Y N 30 AJQ C12 C13 SING N N 31 AJQ C12 C11 SING N N 32 AJQ C9 C6 SING N N 33 AJQ C9 C8 DOUB Y N 34 AJQ N7 C21 SING N N 35 AJQ N7 C2 SING Y N 36 AJQ C6 N1 SING N N 37 AJQ C1 N8 SING N N 38 AJQ C1 C2 DOUB Y N 39 AJQ C13 O4 SING N N 40 AJQ C13 C14 SING N N 41 AJQ N5 C8 SING Y N 42 AJQ N5 C11 SING N N 43 AJQ N8 C5 DOUB N N 44 AJQ C2 C3 SING N N 45 AJQ C8 N3 SING N N 46 AJQ N1 C7 DOUB N N 47 AJQ C11 O2 SING N N 48 AJQ S1 C15 SING N N 49 AJQ C15 C14 SING N N 50 AJQ C5 N9 SING N N 51 AJQ C5 N10 SING N N 52 AJQ C3 N10 SING N N 53 AJQ C3 O15 DOUB N N 54 AJQ N3 C7 SING N N 55 AJQ C7 N2 SING N N 56 AJQ C14 O2 SING N N 57 AJQ C4 H1 SING N N 58 AJQ N2 H2 SING N N 59 AJQ N2 H3 SING N N 60 AJQ N3 H4 SING N N 61 AJQ C10 H5 SING N N 62 AJQ C11 H6 SING N N 63 AJQ C12 H7 SING N N 64 AJQ O3 H8 SING N N 65 AJQ C13 H9 SING N N 66 AJQ O4 H10 SING N N 67 AJQ C14 H11 SING N N 68 AJQ C15 H12 SING N N 69 AJQ C15 H13 SING N N 70 AJQ O6 H14 SING N N 71 AJQ S2 H15 SING N N 72 AJQ O11 H16 SING N N 73 AJQ C16 H17 SING N N 74 AJQ C16 H18 SING N N 75 AJQ C17 H19 SING N N 76 AJQ C18 H20 SING N N 77 AJQ O13 H21 SING N N 78 AJQ C19 H22 SING N N 79 AJQ O14 H23 SING N N 80 AJQ C20 H24 SING N N 81 AJQ C21 H25 SING N N 82 AJQ C21 H26 SING N N 83 AJQ C21 H27 SING N N 84 AJQ N9 H28 SING N N 85 AJQ N9 H29 SING N N 86 AJQ N10 H30 SING N N 87 # 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 AJQ InChI InChI 1.03 ;InChI=1S/C21H29N10O15P3S3/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(44-19)3-52-48(40,41)46-49(42,50)45-47(38,39)51-2-6-10(32)12(34)18(43-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,50)/p+1/t6-,7-,10-,11-,12-,13-,18-,19-,49-/m1/s1 ; AJQ InChIKey InChI 1.03 UOUACWJATBZTPY-ACTLBPNMSA-O AJQ SMILES_CANONICAL CACTVS 3.385 "C[n+]1cn([C@@H]2O[C@H](CS[P](O)(=O)O[P@@](S)(=O)O[P](O)(=O)SC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)N=C(N)Nc45)[C@@H](O)[C@H]2O)c6N=C(N)NC(=O)c16" AJQ SMILES CACTVS 3.385 "C[n+]1cn([CH]2O[CH](CS[P](O)(=O)O[P](S)(=O)O[P](O)(=O)SC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)N=C(N)Nc45)[CH](O)[CH]2O)c6N=C(N)NC(=O)c16" AJQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CSP(=O)(O)O[P@@](=O)(OP(=O)(O)SC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5NC(=NC6=O)N)O)O)S)O)O" AJQ SMILES "OpenEye OEToolkits" 2.0.6 "C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)CSP(=O)(O)OP(=O)(OP(=O)(O)SCC4C(C(C(O4)n5cnc6c5NC(=NC6=O)N)O)O)S)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 AJQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl]oxy-phosphinic 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 AJQ "Create component" 2017-08-21 EBI AJQ "Initial release" 2018-05-02 RCSB #