data_HQG # _chem_comp.id HQG _chem_comp.name "[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H24 N5 O17 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-16 _chem_comp.pdbx_modified_date 2019-03-15 _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 639.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HQG _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 6E3A _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 HQG C1B C1 C 0 1 N N R -12.159 -14.857 3.537 4.951 0.437 -0.849 C1B HQG 1 HQG C1D C2 C 0 1 N N R -17.185 -8.107 11.329 -6.644 1.253 -0.358 C1D HQG 2 HQG C2A C3 C 0 1 Y N N -10.590 -16.586 -0.136 8.363 3.123 0.287 C2A HQG 3 HQG C2B C4 C 0 1 N N R -12.394 -14.719 4.885 5.679 -0.554 -1.793 C2B HQG 4 HQG C2D C5 C 0 1 N N R -16.839 -9.557 11.837 -7.700 0.812 0.674 C2D HQG 5 HQG C3B C6 C 0 1 N N S -13.727 -13.841 4.918 4.512 -1.098 -2.654 C3B HQG 6 HQG C3D C7 C 0 1 N N S -15.268 -9.507 11.912 -7.122 -0.494 1.273 C3D HQG 7 HQG C4A C8 C 0 1 Y N N -10.439 -15.738 1.982 6.747 1.514 0.573 C4A HQG 8 HQG C4B C9 C 0 1 N N R -13.543 -12.972 3.831 3.256 -0.816 -1.808 C4B HQG 9 HQG C4D C10 C 0 1 N N R -14.868 -8.563 11.000 -5.614 -0.365 0.939 C4D HQG 10 HQG C5A C11 C 0 1 Y N N -9.088 -15.954 2.037 7.168 1.344 1.903 C5A HQG 11 HQG C5B C12 C 0 1 N N N -13.053 -11.592 4.286 2.518 -2.125 -1.519 C5B HQG 12 HQG C5D C13 C 0 1 N N N -14.136 -9.030 9.782 -4.954 -1.744 0.886 C5D HQG 13 HQG C6A C14 C 0 1 Y N N -8.485 -16.559 0.922 8.228 2.138 2.370 C6A HQG 14 HQG C8A C15 C 0 1 Y N N -9.695 -15.066 3.941 5.534 -0.041 1.560 C8A HQG 15 HQG N1A N1 N 0 1 Y N N -9.275 -16.808 -0.153 8.790 3.002 1.530 N1A HQG 16 HQG N3A N2 N 0 1 Y N N -11.214 -16.030 0.913 7.367 2.407 -0.192 N3A HQG 17 HQG N6A N3 N 0 1 N N N -7.106 -16.872 0.859 8.686 2.015 3.670 N6A HQG 18 HQG N7A N4 N 0 1 Y N N -8.640 -15.513 3.252 6.387 0.380 2.448 N7A HQG 19 HQG N9A N5 N 0 1 Y N N -10.784 -15.169 3.175 5.716 0.628 0.386 N9A HQG 20 HQG O1A O1 O 0 1 N N N -15.400 -9.288 6.100 0.959 -3.920 0.740 O1A HQG 21 HQG O1N O2 O 0 1 N N N -13.127 -11.914 9.182 -2.507 -3.626 1.994 O1N HQG 22 HQG O1Z O3 O 0 1 N N N -18.413 -5.346 11.260 -6.614 3.887 -2.040 O1Z HQG 23 HQG O2A O4 O 0 1 N N N -13.049 -8.847 5.480 -0.111 -3.815 -1.544 O2A HQG 24 HQG O2B O5 O 0 1 N N N -12.616 -16.005 5.492 6.637 0.127 -2.606 O2B HQG 25 HQG O2D O6 O 0 1 N N N -17.494 -9.861 12.961 -7.850 1.805 1.691 O2D HQG 26 HQG O2N O7 O 0 1 N N N -15.270 -12.082 7.798 -2.991 -3.757 -0.479 O2N HQG 27 HQG O2Z O8 O 0 1 N N N -19.598 -6.798 12.836 -4.268 2.983 -1.815 O2Z HQG 28 HQG O3 O9 O 0 1 N N N -13.419 -10.505 7.237 -1.056 -2.306 0.244 O3 HQG 29 HQG O3B O10 O 0 1 N N N -14.890 -14.699 4.714 4.445 -0.404 -3.901 O3B HQG 30 HQG O3D O11 O 0 1 N N N -14.795 -9.151 13.262 -7.330 -0.542 2.686 O3D HQG 31 HQG O3Z O12 O 0 1 N N N -17.849 -5.244 13.749 -5.132 4.945 -0.292 O3Z HQG 32 HQG O4B O13 O 0 1 N N N -12.392 -13.479 2.989 3.695 -0.221 -0.575 O4B HQG 33 HQG O4D O14 O 0 1 N N N -16.210 -7.798 10.509 -5.609 0.255 -0.364 O4D HQG 34 HQG O4Z O15 O 0 1 N N N -17.144 -7.183 12.426 -6.097 2.519 0.016 O4Z HQG 35 HQG O5B O16 O 0 1 N N N -14.216 -10.973 4.833 1.296 -1.843 -0.836 O5B HQG 36 HQG O5D O17 O 0 1 N N N -14.961 -10.034 9.184 -3.546 -1.592 0.693 O5D HQG 37 HQG PA P1 P 0 1 N N N -14.038 -9.821 5.909 0.264 -2.989 -0.375 PA HQG 38 HQG PN P2 P 0 1 N N N -14.204 -11.253 8.404 -2.535 -2.840 0.590 PN HQG 39 HQG PZ P3 P 0 1 N N N -18.323 -6.102 12.587 -5.551 3.590 -1.054 PZ HQG 40 HQG H1 H1 H 0 1 N N N -12.854 -15.570 3.070 4.784 1.391 -1.348 H1 HQG 41 HQG H2 H2 H 0 1 N N N -18.175 -8.115 10.849 -7.099 1.324 -1.346 H2 HQG 42 HQG H3 H3 H 0 1 N N N -11.175 -16.865 -1.000 8.845 3.840 -0.361 H3 HQG 43 HQG H4 H4 H 0 1 N N N -11.589 -14.170 5.395 6.151 -1.356 -1.227 H4 HQG 44 HQG H5 H5 H 0 1 N N N -17.106 -10.258 11.033 -8.654 0.618 0.185 H5 HQG 45 HQG H6 H6 H 0 1 N N N -13.788 -13.303 5.876 4.628 -2.169 -2.820 H6 HQG 46 HQG H7 H7 H 0 1 N N N -14.882 -10.501 11.641 -7.555 -1.369 0.788 H7 HQG 47 HQG H8 H8 H 0 1 N N N -14.452 -12.871 3.221 2.597 -0.129 -2.340 H8 HQG 48 HQG H9 H9 H 0 1 N N N -14.244 -7.808 11.501 -5.113 0.271 1.669 H9 HQG 49 HQG H10 H10 H 0 1 N N N -12.267 -11.689 5.049 2.300 -2.634 -2.458 H10 HQG 50 HQG H11 H11 H 0 1 N N N -12.667 -11.014 3.433 3.144 -2.765 -0.896 H11 HQG 51 HQG H12 H12 H 0 1 N N N -13.161 -9.454 10.062 -5.138 -2.271 1.822 H12 HQG 52 HQG H13 H13 H 0 1 N N N -13.985 -8.194 9.083 -5.374 -2.316 0.059 H13 HQG 53 HQG H14 H14 H 0 1 N N N -9.671 -14.684 4.951 4.792 -0.807 1.727 H14 HQG 54 HQG H15 H15 H 0 1 N N N -6.893 -17.262 -0.037 8.274 1.374 4.271 H15 HQG 55 HQG H16 H16 H 0 1 N N N -6.569 -16.040 0.997 9.418 2.570 3.981 H16 HQG 56 HQG H17 H17 H 0 1 N N N -15.407 -8.359 5.903 1.230 -3.444 1.536 H17 HQG 57 HQG H18 H18 H 0 1 N N N -13.272 -12.853 9.191 -2.217 -3.086 2.742 H18 HQG 58 HQG H19 H19 H 0 1 N N N -12.777 -15.893 6.422 7.119 -0.450 -3.214 H19 HQG 59 HQG H20 H20 H 0 1 N N N -17.261 -10.740 13.236 -8.153 2.662 1.362 H20 HQG 60 HQG H21 H21 H 0 1 N N N -20.198 -6.626 12.120 -3.531 2.764 -1.229 H21 HQG 61 HQG H22 H22 H 0 1 N N N -14.993 -15.276 5.461 5.236 -0.501 -4.448 H22 HQG 62 HQG H23 H23 H 0 1 N N N -15.079 -9.812 13.882 -8.261 -0.533 2.947 H23 HQG 63 HQG H24 H24 H 0 1 N N N -17.685 -4.359 13.444 -4.793 5.636 -0.877 H24 HQG 64 # # 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 HQG N1A C2A DOUB Y N 1 HQG N1A C6A SING Y N 2 HQG C2A N3A SING Y N 3 HQG N6A C6A SING N N 4 HQG N3A C4A DOUB Y N 5 HQG C6A C5A DOUB Y N 6 HQG C4A C5A SING Y N 7 HQG C4A N9A SING Y N 8 HQG C5A N7A SING Y N 9 HQG O4B C1B SING N N 10 HQG O4B C4B SING N N 11 HQG N9A C1B SING N N 12 HQG N9A C8A SING Y N 13 HQG N7A C8A DOUB Y N 14 HQG C1B C2B SING N N 15 HQG C4B C5B SING N N 16 HQG C4B C3B SING N N 17 HQG C5B O5B SING N N 18 HQG O3B C3B SING N N 19 HQG O5B PA SING N N 20 HQG C2B C3B SING N N 21 HQG C2B O2B SING N N 22 HQG O2A PA DOUB N N 23 HQG PA O1A SING N N 24 HQG PA O3 SING N N 25 HQG O3 PN SING N N 26 HQG O2N PN DOUB N N 27 HQG PN O1N SING N N 28 HQG PN O5D SING N N 29 HQG O5D C5D SING N N 30 HQG C5D C4D SING N N 31 HQG O4D C4D SING N N 32 HQG O4D C1D SING N N 33 HQG C4D C3D SING N N 34 HQG O1Z PZ DOUB N N 35 HQG C1D C2D SING N N 36 HQG C1D O4Z SING N N 37 HQG C2D C3D SING N N 38 HQG C2D O2D SING N N 39 HQG C3D O3D SING N N 40 HQG O4Z PZ SING N N 41 HQG PZ O2Z SING N N 42 HQG PZ O3Z SING N N 43 HQG C1B H1 SING N N 44 HQG C1D H2 SING N N 45 HQG C2A H3 SING N N 46 HQG C2B H4 SING N N 47 HQG C2D H5 SING N N 48 HQG C3B H6 SING N N 49 HQG C3D H7 SING N N 50 HQG C4B H8 SING N N 51 HQG C4D H9 SING N N 52 HQG C5B H10 SING N N 53 HQG C5B H11 SING N N 54 HQG C5D H12 SING N N 55 HQG C5D H13 SING N N 56 HQG C8A H14 SING N N 57 HQG N6A H15 SING N N 58 HQG N6A H16 SING N N 59 HQG O1A H17 SING N N 60 HQG O1N H18 SING N N 61 HQG O2B H19 SING N N 62 HQG O2D H20 SING N N 63 HQG O2Z H21 SING N N 64 HQG O3B H22 SING N N 65 HQG O3D H23 SING N N 66 HQG O3Z H24 SING N N 67 # # 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 HQG SMILES ACDLabs 12.01 "C2(C(C(C(COP(O)(=O)OP(O)(=O)OCC1C(C(C(OP(=O)(O)O)O1)O)O)O2)O)O)n3c4c(nc3)c(ncn4)N" HQG InChI InChI 1.03 "InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1" HQG InChIKey InChI 1.03 CUNFRFHBHMFVPH-KEOHHSTQSA-N HQG SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H](O[P](O)(O)=O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O" HQG SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O[P](O)(O)=O)[CH](O)[CH]4O)[CH](O)[CH]3O" HQG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)OP(=O)(O)O)O)O)O)O)N" HQG SMILES "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)OP(=O)(O)O)O)O)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 HQG "SYSTEMATIC NAME" ACDLabs 12.01 "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-3,4-dihydroxy-5-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)" HQG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-phosphonooxy-oxolan-2-yl]methyl 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 HQG "Create component" 2018-07-16 RCSB HQG "Initial release" 2019-03-20 RCSB ##