data_GA7 # _chem_comp.id GA7 _chem_comp.name "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R)-1-{(2S,3S,4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl}propan-2-yl hydrogen (R)-phosphate (non-preferred name)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H32 N5 O13 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-17 _chem_comp.pdbx_modified_date 2018-08-31 _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 581.468 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GA7 _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 6DFE _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 GA7 O7 O1 O 0 1 N N N 88.963 34.359 44.890 1.931 -3.425 -0.042 O7 GA7 1 GA7 P P1 P 0 1 N N N 89.025 32.951 44.353 1.486 -2.086 0.406 P GA7 2 GA7 O6 O2 O 0 1 N N N 88.393 31.991 45.327 1.907 -0.987 -0.692 O6 GA7 3 GA7 O4 O3 O 0 1 N N N 90.525 32.316 44.189 2.182 -1.733 1.814 O4 GA7 4 GA7 C7 C1 C 0 1 N N R 91.781 32.962 43.918 3.598 -1.758 2.011 C7 GA7 5 GA7 C8 C2 C 0 1 N N N 91.838 33.490 42.487 3.942 -2.772 3.104 C8 GA7 6 GA7 C4 C3 C 0 1 N N N 92.949 31.981 44.165 4.079 -0.369 2.433 C4 GA7 7 GA7 C C4 C 0 1 N N S 93.328 31.799 45.649 3.847 0.621 1.289 C GA7 8 GA7 C5 C5 C 0 1 N N S 94.622 31.023 45.922 4.213 2.033 1.754 C5 GA7 9 GA7 O3 O4 O 0 1 N N N 95.646 31.619 45.120 5.572 2.055 2.192 O3 GA7 10 GA7 C6 C6 C 0 1 N N R 95.059 31.032 47.416 4.035 3.008 0.586 C6 GA7 11 GA7 O2 O5 O 0 1 N N N 96.463 30.656 47.581 4.444 4.316 0.990 O2 GA7 12 GA7 C1 C7 C 0 1 N N S 94.843 32.400 48.113 4.899 2.541 -0.590 C1 GA7 13 GA7 O1 O6 O 0 1 N N N 94.770 32.268 49.547 4.686 3.403 -1.710 O1 GA7 14 GA7 C2 C8 C 0 1 N N R 93.592 33.155 47.636 4.507 1.109 -0.964 C2 GA7 15 GA7 C3 C9 C 0 1 N N S 93.565 34.640 48.087 5.406 0.614 -2.099 C3 GA7 16 GA7 O12 O7 O 0 1 N N N 94.682 35.440 47.647 6.776 0.748 -1.714 O12 GA7 17 GA7 C19 C10 C 0 1 N N N 92.317 35.327 47.579 5.099 -0.856 -2.388 C19 GA7 18 GA7 O11 O8 O 0 1 N N N 91.294 34.929 48.452 5.854 -1.286 -3.523 O11 GA7 19 GA7 O O9 O 0 1 N N N 93.519 33.095 46.203 4.666 0.261 0.174 O GA7 20 GA7 O5 O10 O 0 1 N N N 88.155 32.980 42.985 -0.114 -2.083 0.583 O5 GA7 21 GA7 C18 C11 C 0 1 N N N 86.763 33.336 42.940 -1.013 -2.463 -0.461 C18 GA7 22 GA7 C17 C12 C 0 1 N N R 85.943 32.553 41.881 -2.454 -2.346 0.039 C17 GA7 23 GA7 C14 C13 C 0 1 N N S 85.886 31.033 42.057 -3.439 -2.870 -1.030 C14 GA7 24 GA7 O10 O11 O 0 1 N N N 84.625 30.524 41.583 -3.826 -4.214 -0.738 O10 GA7 25 GA7 C15 C14 C 0 1 N N R 87.009 30.534 41.178 -4.651 -1.918 -0.921 C15 GA7 26 GA7 O9 O12 O 0 1 N N N 86.855 29.189 40.726 -5.827 -2.645 -0.561 O9 GA7 27 GA7 C16 C15 C 0 1 N N R 86.977 31.520 40.014 -4.256 -0.933 0.200 C16 GA7 28 GA7 O8 O13 O 0 1 N N N 86.475 32.748 40.556 -2.812 -0.959 0.223 O8 GA7 29 GA7 N2 N1 N 0 1 Y N N 88.349 31.614 39.443 -4.736 0.415 -0.113 N2 GA7 30 GA7 C10 C16 C 0 1 Y N N 88.726 31.010 38.297 -5.963 0.936 0.213 C10 GA7 31 GA7 N1 N2 N 0 1 Y N N 88.105 30.241 37.343 -7.039 0.479 0.845 N1 GA7 32 GA7 C9 C17 C 0 1 Y N N 88.809 29.778 36.274 -8.098 1.243 1.007 C9 GA7 33 GA7 N N3 N 0 1 Y N N 90.123 30.023 36.074 -8.152 2.484 0.558 N GA7 34 GA7 C12 C18 C 0 1 Y N N 90.860 30.781 36.961 -7.124 3.028 -0.086 C12 GA7 35 GA7 N4 N4 N 0 1 N N N 92.187 31.053 36.774 -7.189 4.329 -0.552 N4 GA7 36 GA7 C11 C19 C 0 1 Y N N 90.169 31.327 38.155 -5.970 2.251 -0.283 C11 GA7 37 GA7 N3 N5 N 0 1 Y N N 90.518 32.092 39.218 -4.770 2.461 -0.874 N3 GA7 38 GA7 C13 C20 C 0 1 Y N N 89.420 32.240 39.992 -4.044 1.385 -0.776 C13 GA7 39 GA7 H1 H1 H 0 1 N N N 88.082 32.469 46.087 1.647 -0.084 -0.464 H1 GA7 40 GA7 H2 H2 H 0 1 N N N 91.906 33.814 44.602 4.089 -2.046 1.081 H2 GA7 41 GA7 H3 H3 H 0 1 N N N 91.004 34.187 42.319 3.599 -3.762 2.803 H3 GA7 42 GA7 H4 H4 H 0 1 N N N 92.792 34.014 42.328 5.022 -2.791 3.254 H4 GA7 43 GA7 H5 H5 H 0 1 N N N 91.760 32.649 41.783 3.451 -2.484 4.034 H5 GA7 44 GA7 H6 H6 H 0 1 N N N 92.664 30.999 43.760 3.524 -0.044 3.313 H6 GA7 45 GA7 H7 H7 H 0 1 N N N 93.833 32.357 43.628 5.142 -0.409 2.669 H7 GA7 46 GA7 H8 H8 H 0 1 N N N 92.499 31.288 46.160 2.799 0.595 0.993 H8 GA7 47 GA7 H9 H9 H 0 1 N N N 94.471 29.977 45.616 3.559 2.326 2.576 H9 GA7 48 GA7 H10 H10 H 0 1 N N N 96.467 31.163 45.263 5.872 2.920 2.501 H10 GA7 49 GA7 H11 H11 H 0 1 N N N 94.437 30.293 47.943 2.988 3.030 0.285 H11 GA7 50 GA7 H12 H12 H 0 1 N N N 96.690 30.674 48.503 4.358 4.986 0.297 H12 GA7 51 GA7 H13 H13 H 0 1 N N N 95.713 33.027 47.868 5.950 2.569 -0.303 H13 GA7 52 GA7 H14 H14 H 0 1 N N N 94.638 33.124 49.938 4.910 4.329 -1.542 H14 GA7 53 GA7 H15 H15 H 0 1 N N N 92.710 32.657 48.066 3.467 1.090 -1.290 H15 GA7 54 GA7 H16 H16 H 0 1 N N N 93.533 34.650 49.186 5.221 1.207 -2.994 H16 GA7 55 GA7 H17 H17 H 0 1 N N N 95.493 35.044 47.945 7.013 0.246 -0.923 H17 GA7 56 GA7 H18 H18 H 0 1 N N N 92.441 36.420 47.604 5.369 -1.461 -1.522 H18 GA7 57 GA7 H19 H19 H 0 1 N N N 92.092 35.007 46.551 4.035 -0.971 -2.595 H19 GA7 58 GA7 H20 H20 H 0 1 N N N 90.475 35.330 48.185 5.709 -2.211 -3.764 H20 GA7 59 GA7 H21 H21 H 0 1 N N N 86.688 34.409 42.711 -0.872 -1.805 -1.319 H21 GA7 60 GA7 H22 H22 H 0 1 N N N 86.324 33.141 43.930 -0.813 -3.493 -0.757 H22 GA7 61 GA7 H23 H23 H 0 1 N N N 84.912 32.934 41.912 -2.577 -2.898 0.971 H23 GA7 62 GA7 H24 H24 H 0 1 N N N 86.066 30.762 43.108 -2.993 -2.808 -2.023 H24 GA7 63 GA7 H25 H25 H 0 1 N N N 83.925 30.842 42.141 -4.444 -4.593 -1.378 H25 GA7 64 GA7 H26 H26 H 0 1 N N N 87.963 30.648 41.714 -4.805 -1.387 -1.860 H26 GA7 65 GA7 H27 H27 H 0 1 N N N 86.879 28.600 41.471 -6.086 -3.320 -1.205 H27 GA7 66 GA7 H28 H28 H 0 1 N N N 86.289 31.138 39.245 -4.656 -1.266 1.158 H28 GA7 67 GA7 H29 H29 H 0 1 N N N 88.287 29.179 35.542 -8.956 0.841 1.525 H29 GA7 68 GA7 H30 H30 H 0 1 N N N 92.499 30.625 35.926 -7.991 4.856 -0.410 H30 GA7 69 GA7 H31 H31 H 0 1 N N N 92.319 32.042 36.716 -6.433 4.715 -1.021 H31 GA7 70 GA7 H32 H32 H 0 1 N N N 89.398 32.785 40.924 -3.040 1.277 -1.158 H32 GA7 71 # 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 GA7 N C9 DOUB Y N 1 GA7 N C12 SING Y N 2 GA7 C9 N1 SING Y N 3 GA7 N4 C12 SING N N 4 GA7 C12 C11 DOUB Y N 5 GA7 N1 C10 DOUB Y N 6 GA7 C11 C10 SING Y N 7 GA7 C11 N3 SING Y N 8 GA7 C10 N2 SING Y N 9 GA7 N3 C13 DOUB Y N 10 GA7 N2 C13 SING Y N 11 GA7 N2 C16 SING N N 12 GA7 C16 O8 SING N N 13 GA7 C16 C15 SING N N 14 GA7 O8 C17 SING N N 15 GA7 O9 C15 SING N N 16 GA7 C15 C14 SING N N 17 GA7 O10 C14 SING N N 18 GA7 C17 C14 SING N N 19 GA7 C17 C18 SING N N 20 GA7 C8 C7 SING N N 21 GA7 C18 O5 SING N N 22 GA7 O5 P SING N N 23 GA7 C7 C4 SING N N 24 GA7 C7 O4 SING N N 25 GA7 C4 C SING N N 26 GA7 O4 P SING N N 27 GA7 P O7 DOUB N N 28 GA7 P O6 SING N N 29 GA7 O3 C5 SING N N 30 GA7 C C5 SING N N 31 GA7 C O SING N N 32 GA7 C5 C6 SING N N 33 GA7 O C2 SING N N 34 GA7 C6 O2 SING N N 35 GA7 C6 C1 SING N N 36 GA7 C19 C3 SING N N 37 GA7 C19 O11 SING N N 38 GA7 C2 C3 SING N N 39 GA7 C2 C1 SING N N 40 GA7 O12 C3 SING N N 41 GA7 C1 O1 SING N N 42 GA7 O6 H1 SING N N 43 GA7 C7 H2 SING N N 44 GA7 C8 H3 SING N N 45 GA7 C8 H4 SING N N 46 GA7 C8 H5 SING N N 47 GA7 C4 H6 SING N N 48 GA7 C4 H7 SING N N 49 GA7 C H8 SING N N 50 GA7 C5 H9 SING N N 51 GA7 O3 H10 SING N N 52 GA7 C6 H11 SING N N 53 GA7 O2 H12 SING N N 54 GA7 C1 H13 SING N N 55 GA7 O1 H14 SING N N 56 GA7 C2 H15 SING N N 57 GA7 C3 H16 SING N N 58 GA7 O12 H17 SING N N 59 GA7 C19 H18 SING N N 60 GA7 C19 H19 SING N N 61 GA7 O11 H20 SING N N 62 GA7 C18 H21 SING N N 63 GA7 C18 H22 SING N N 64 GA7 C17 H23 SING N N 65 GA7 C14 H24 SING N N 66 GA7 O10 H25 SING N N 67 GA7 C15 H26 SING N N 68 GA7 O9 H27 SING N N 69 GA7 C16 H28 SING N N 70 GA7 C9 H29 SING N N 71 GA7 N4 H30 SING N N 72 GA7 N4 H31 SING N N 73 GA7 C13 H32 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 GA7 SMILES ACDLabs 12.01 "O=P(O)(OC(CC1C(C(O)C(O)C(C(O)CO)O1)O)C)OCC2C(O)C(O)C(O2)n3cnc4c3ncnc4N" GA7 InChI InChI 1.03 "InChI=1S/C20H32N5O13P/c1-7(2-9-12(28)14(30)15(31)17(36-9)8(27)3-26)38-39(33,34)35-4-10-13(29)16(32)20(37-10)25-6-24-11-18(21)22-5-23-19(11)25/h5-10,12-17,20,26-32H,2-4H2,1H3,(H,33,34)(H2,21,22,23)/t7-,8+,9+,10-,12-,13-,14-,15+,16-,17-,20-/m1/s1" GA7 InChIKey InChI 1.03 KMYAQBXCNBRSNR-VHKXYEKJSA-N GA7 SMILES_CANONICAL CACTVS 3.385 "C[C@H](C[C@@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34" GA7 SMILES CACTVS 3.385 "C[CH](C[CH]1O[CH]([CH](O)CO)[CH](O)[CH](O)[CH]1O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34" GA7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O" GA7 SMILES "OpenEye OEToolkits" 2.0.6 "CC(CC1C(C(C(C(O1)C(CO)O)O)O)O)OP(=O)(O)OCC2C(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 GA7 "SYSTEMATIC NAME" ACDLabs 12.01 "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R)-1-{(2S,3S,4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl}propan-2-yl hydrogen (R)-phosphate (non-preferred name)" GA7 "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]methyl [(2~{R})-1-[(2~{S},3~{S},4~{R},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]propan-2-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 GA7 "Create component" 2018-05-17 RCSB GA7 "Initial release" 2018-09-05 RCSB #