data_HZ2 # _chem_comp.id HZ2 _chem_comp.name "(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-[[9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]ethyl]amino]-2-azanyl-butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H36 N12 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-04 _chem_comp.pdbx_modified_date 2019-03-22 _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 660.639 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HZ2 _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 6QE0 _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 HZ2 O22 O1 O 0 1 N N N -21.873 -8.795 8.041 7.267 -1.462 2.564 O22 HZ2 1 HZ2 O32 O2 O 0 1 N N N -17.208 -2.831 1.540 -5.146 -2.584 -2.984 O32 HZ2 2 HZ2 C02 C1 C 0 1 N N S -12.167 -4.880 5.351 -2.853 5.270 0.274 C02 HZ2 3 HZ2 C03 C2 C 0 1 N N N -13.371 -5.806 5.288 -2.929 3.759 0.044 C03 HZ2 4 HZ2 C04 C3 C 0 1 N N N -13.651 -6.375 3.834 -1.732 3.310 -0.797 C04 HZ2 5 HZ2 C06 C4 C 0 1 N N N -14.927 -8.229 2.693 -0.530 1.328 -1.495 C06 HZ2 6 HZ2 C07 C5 C 0 1 N N N -16.348 -8.833 2.415 0.496 1.444 -0.366 C07 HZ2 7 HZ2 C09 C6 C 0 1 Y N N -18.207 -10.376 3.401 2.870 0.906 0.036 C09 HZ2 8 HZ2 C10 C7 C 0 1 Y N N -19.079 -9.548 4.211 4.111 0.397 -0.380 C10 HZ2 9 HZ2 C12 C8 C 0 1 Y N N -20.032 -8.050 5.474 5.835 -0.461 -1.378 C12 HZ2 10 HZ2 C14 C9 C 0 1 N N R -22.422 -8.946 5.591 7.599 -0.314 0.420 C14 HZ2 11 HZ2 C16 C10 C 0 1 N N R -24.051 -7.196 5.860 9.701 -1.152 -0.071 C16 HZ2 12 HZ2 C17 C11 C 0 1 N N N -23.368 -5.853 5.465 10.332 -2.090 -1.102 C17 HZ2 13 HZ2 C19 C12 C 0 1 N N S -23.695 -7.539 7.114 9.199 -1.965 1.139 C19 HZ2 14 HZ2 C21 C13 C 0 1 N N R -22.255 -8.061 6.905 7.687 -1.645 1.211 C21 HZ2 15 HZ2 C23 C14 C 0 1 Y N N -20.412 -9.900 4.384 5.179 0.422 0.533 C23 HZ2 16 HZ2 C25 C15 C 0 1 Y N N -20.074 -11.755 3.052 3.797 1.388 2.095 C25 HZ2 17 HZ2 C27 C16 C 0 1 N N N -16.180 -6.451 4.065 -2.886 1.558 -2.005 C27 HZ2 18 HZ2 C28 C17 C 0 1 N N R -16.384 -5.264 3.034 -3.226 0.068 -1.933 C28 HZ2 19 HZ2 C30 C18 C 0 1 N N R -18.237 -5.053 1.518 -4.549 -1.487 -0.883 C30 HZ2 20 HZ2 C31 C19 C 0 1 N N R -17.994 -3.737 2.335 -5.183 -1.339 -2.284 C31 HZ2 21 HZ2 C33 C20 C 0 1 N N S -17.215 -4.291 3.533 -4.293 -0.293 -2.990 C33 HZ2 22 HZ2 C36 C21 C 0 1 Y N N -20.365 -5.432 2.829 -6.195 -0.676 0.850 C36 HZ2 23 HZ2 C38 C22 C 0 1 Y N N -21.038 -7.317 1.986 -7.092 -2.536 1.513 C38 HZ2 24 HZ2 C39 C23 C 0 1 Y N N -21.614 -8.517 1.566 -7.816 -3.586 2.104 C39 HZ2 25 HZ2 C42 C24 C 0 1 Y N N -19.864 -8.841 0.055 -6.667 -5.081 0.773 C42 HZ2 26 HZ2 C44 C25 C 0 1 Y N N -19.827 -6.952 1.371 -6.138 -2.858 0.534 C44 HZ2 27 HZ2 C45 C26 C 0 1 N N N -12.487 -3.473 4.838 -4.097 5.732 0.989 C45 HZ2 28 HZ2 N01 N1 N 0 1 N N N -11.700 -4.808 6.749 -1.673 5.582 1.092 N01 HZ2 29 HZ2 N05 N2 N 0 1 N N N -14.900 -7.248 3.869 -1.820 1.864 -1.042 N05 HZ2 30 HZ2 N08 N3 N 0 1 N N N -16.765 -10.035 3.193 1.782 0.908 -0.819 N08 HZ2 31 HZ2 N11 N4 N 0 1 Y N N -18.889 -8.402 4.901 4.579 -0.154 -1.526 N11 HZ2 32 HZ2 N13 N5 N 0 1 Y N N -20.964 -8.959 5.192 6.252 -0.126 -0.125 N13 HZ2 33 HZ2 N24 N6 N 0 1 Y N N -20.905 -11.011 3.789 4.979 0.922 1.748 N24 HZ2 34 HZ2 N26 N7 N 0 1 Y N N -18.768 -11.443 2.874 2.764 1.382 1.273 N26 HZ2 35 HZ2 N35 N8 N 0 1 Y N N -19.445 -5.801 1.912 -5.591 -1.665 0.132 N35 HZ2 36 HZ2 N37 N9 N 0 1 Y N N -21.329 -6.350 2.886 -7.073 -1.190 1.662 N37 HZ2 37 HZ2 N40 N10 N 0 1 N N N -22.877 -9.004 2.122 -8.763 -3.331 3.080 N40 HZ2 38 HZ2 N41 N11 N 0 1 Y N N -21.002 -9.235 0.614 -7.569 -4.829 1.704 N41 HZ2 39 HZ2 N43 N12 N 0 1 Y N N -19.269 -7.721 0.420 -5.957 -4.132 0.201 N43 HZ2 40 HZ2 O15 O3 O 0 1 N N N -23.434 -8.385 4.944 8.561 -0.489 -0.642 O15 HZ2 41 HZ2 O18 O4 O 0 1 N N N -23.789 -5.533 4.200 10.897 -1.319 -2.164 O18 HZ2 42 HZ2 O20 O5 O 0 1 N N N -24.554 -8.595 7.586 9.858 -1.541 2.334 O20 HZ2 43 HZ2 O29 O6 O 0 1 N N N -17.154 -5.810 1.716 -3.842 -0.247 -0.665 O29 HZ2 44 HZ2 O34 O7 O 0 1 N N N -16.544 -3.267 4.178 -3.677 -0.860 -4.149 O34 HZ2 45 HZ2 O46 O8 O 0 1 N N N -12.388 -3.206 3.563 -4.066 5.945 2.178 O46 HZ2 46 HZ2 O47 O9 O 0 1 N N N -12.860 -2.542 5.670 -5.238 5.908 0.304 O47 HZ2 47 HZ2 H1 H1 H 0 1 N N N -21.792 -8.209 8.785 7.305 -2.267 3.099 H1 HZ2 48 HZ2 H2 H2 H 0 1 N N N -17.056 -2.030 2.028 -5.531 -2.548 -3.871 H2 HZ2 49 HZ2 H3 H3 H 0 1 N N N -11.367 -5.304 4.726 -2.775 5.780 -0.686 H3 HZ2 50 HZ2 H4 H4 H 0 1 N N N -14.258 -5.248 5.621 -2.912 3.244 1.005 H4 HZ2 51 HZ2 H5 H5 H 0 1 N N N -13.195 -6.654 5.967 -3.853 3.517 -0.481 H5 HZ2 52 HZ2 H6 H6 H 0 1 N N N -12.791 -6.976 3.502 -1.737 3.841 -1.749 H6 HZ2 53 HZ2 H7 H7 H 0 1 N N N -13.806 -5.539 3.135 -0.809 3.532 -0.262 H7 HZ2 54 HZ2 H8 H8 H 0 1 N N N -14.234 -9.055 2.912 -0.185 1.894 -2.360 H8 HZ2 55 HZ2 H9 H9 H 0 1 N N N -14.591 -7.699 1.790 -0.650 0.280 -1.772 H9 HZ2 56 HZ2 H10 H10 H 0 1 N N N -17.085 -8.041 2.617 0.615 2.491 -0.090 H10 HZ2 57 HZ2 H11 H11 H 0 1 N N N -16.385 -9.105 1.350 0.150 0.877 0.498 H11 HZ2 58 HZ2 H12 H12 H 0 1 N N N -20.183 -7.165 6.075 6.455 -0.915 -2.137 H12 HZ2 59 HZ2 H13 H13 H 0 1 N N N -22.691 -9.961 5.920 7.876 0.528 1.054 H13 HZ2 60 HZ2 H14 H14 H 0 1 N N N -25.138 -7.136 5.706 10.433 -0.414 0.256 H14 HZ2 61 HZ2 H15 H15 H 0 1 N N N -22.274 -5.970 5.479 11.114 -2.680 -0.625 H15 HZ2 62 HZ2 H16 H16 H 0 1 N N N -23.661 -5.061 6.170 9.568 -2.756 -1.503 H16 HZ2 63 HZ2 H17 H17 H 0 1 N N N -23.688 -6.686 7.808 9.358 -3.031 0.975 H17 HZ2 64 HZ2 H18 H18 H 0 1 N N N -21.573 -7.223 6.700 7.100 -2.425 0.725 H18 HZ2 65 HZ2 H19 H19 H 0 1 N N N -20.461 -12.644 2.577 3.668 1.787 3.090 H19 HZ2 66 HZ2 H20 H20 H 0 1 N N N -16.167 -6.026 5.079 -2.549 1.805 -3.011 H20 HZ2 67 HZ2 H21 H21 H 0 1 N N N -17.032 -7.140 3.967 -3.773 2.145 -1.765 H21 HZ2 68 HZ2 H22 H22 H 0 1 N N N -15.402 -4.867 2.735 -2.328 -0.533 -2.079 H22 HZ2 69 HZ2 H23 H23 H 0 1 N N N -18.327 -4.773 0.458 -3.856 -2.327 -0.865 H23 HZ2 70 HZ2 H24 H24 H 0 1 N N N -18.951 -3.297 2.654 -6.209 -0.978 -2.203 H24 HZ2 71 HZ2 H25 H25 H 0 1 N N N -17.943 -4.744 4.222 -4.877 0.587 -3.259 H25 HZ2 72 HZ2 H26 H26 H 0 1 N N N -20.326 -4.532 3.424 -5.974 0.377 0.762 H26 HZ2 73 HZ2 H27 H27 H 0 1 N N N -19.415 -9.451 -0.715 -6.495 -6.107 0.481 H27 HZ2 74 HZ2 H28 H28 H 0 1 N N N -11.492 -5.729 7.079 -1.722 5.120 1.988 H28 HZ2 75 HZ2 H29 H29 H 0 1 N N N -10.876 -4.243 6.796 -0.823 5.340 0.607 H29 HZ2 76 HZ2 H32 H32 H 0 1 N N N -16.353 -10.823 2.735 1.871 0.555 -1.718 H32 HZ2 77 HZ2 H33 H33 H 0 1 N N N -23.125 -9.867 1.682 -8.934 -2.419 3.364 H33 HZ2 78 HZ2 H34 H34 H 0 1 N N N -22.774 -9.149 3.106 -9.256 -4.064 3.481 H34 HZ2 79 HZ2 H35 H35 H 0 1 N N N -23.388 -4.715 3.930 11.315 -1.849 -2.856 H35 HZ2 80 HZ2 H36 H36 H 0 1 N N N -24.303 -8.837 8.470 10.817 -1.664 2.320 H36 HZ2 81 HZ2 H37 H37 H 0 1 N N N -16.064 -3.619 4.919 -4.302 -1.105 -4.846 H37 HZ2 82 HZ2 H38 H38 H 0 1 N N N -13.020 -1.736 5.193 -5.989 6.277 0.790 H38 HZ2 83 # # 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 HZ2 C42 N43 DOUB Y N 1 HZ2 C42 N41 SING Y N 2 HZ2 N43 C44 SING Y N 3 HZ2 N41 C39 DOUB Y N 4 HZ2 C44 N35 SING Y N 5 HZ2 C44 C38 DOUB Y N 6 HZ2 C30 O29 SING N N 7 HZ2 C30 N35 SING N N 8 HZ2 C30 C31 SING N N 9 HZ2 O32 C31 SING N N 10 HZ2 C39 C38 SING Y N 11 HZ2 C39 N40 SING N N 12 HZ2 O29 C28 SING N N 13 HZ2 N35 C36 SING Y N 14 HZ2 C38 N37 SING Y N 15 HZ2 C31 C33 SING N N 16 HZ2 C07 C06 SING N N 17 HZ2 C07 N08 SING N N 18 HZ2 C06 N05 SING N N 19 HZ2 C36 N37 DOUB Y N 20 HZ2 N26 C25 DOUB Y N 21 HZ2 N26 C09 SING Y N 22 HZ2 C28 C33 SING N N 23 HZ2 C28 C27 SING N N 24 HZ2 C25 N24 SING Y N 25 HZ2 N08 C09 SING N N 26 HZ2 C09 C10 DOUB Y N 27 HZ2 C33 O34 SING N N 28 HZ2 O46 C45 DOUB N N 29 HZ2 N24 C23 DOUB Y N 30 HZ2 C04 N05 SING N N 31 HZ2 C04 C03 SING N N 32 HZ2 N05 C27 SING N N 33 HZ2 O18 C17 SING N N 34 HZ2 C10 C23 SING Y N 35 HZ2 C10 N11 SING Y N 36 HZ2 C23 N13 SING Y N 37 HZ2 C45 C02 SING N N 38 HZ2 C45 O47 SING N N 39 HZ2 N11 C12 DOUB Y N 40 HZ2 O15 C14 SING N N 41 HZ2 O15 C16 SING N N 42 HZ2 N13 C12 SING Y N 43 HZ2 N13 C14 SING N N 44 HZ2 C03 C02 SING N N 45 HZ2 C02 N01 SING N N 46 HZ2 C17 C16 SING N N 47 HZ2 C14 C21 SING N N 48 HZ2 C16 C19 SING N N 49 HZ2 C21 C19 SING N N 50 HZ2 C21 O22 SING N N 51 HZ2 C19 O20 SING N N 52 HZ2 O22 H1 SING N N 53 HZ2 O32 H2 SING N N 54 HZ2 C02 H3 SING N N 55 HZ2 C03 H4 SING N N 56 HZ2 C03 H5 SING N N 57 HZ2 C04 H6 SING N N 58 HZ2 C04 H7 SING N N 59 HZ2 C06 H8 SING N N 60 HZ2 C06 H9 SING N N 61 HZ2 C07 H10 SING N N 62 HZ2 C07 H11 SING N N 63 HZ2 C12 H12 SING N N 64 HZ2 C14 H13 SING N N 65 HZ2 C16 H14 SING N N 66 HZ2 C17 H15 SING N N 67 HZ2 C17 H16 SING N N 68 HZ2 C19 H17 SING N N 69 HZ2 C21 H18 SING N N 70 HZ2 C25 H19 SING N N 71 HZ2 C27 H20 SING N N 72 HZ2 C27 H21 SING N N 73 HZ2 C28 H22 SING N N 74 HZ2 C30 H23 SING N N 75 HZ2 C31 H24 SING N N 76 HZ2 C33 H25 SING N N 77 HZ2 C36 H26 SING N N 78 HZ2 C42 H27 SING N N 79 HZ2 N01 H28 SING N N 80 HZ2 N01 H29 SING N N 81 HZ2 N08 H32 SING N N 82 HZ2 N40 H33 SING N N 83 HZ2 N40 H34 SING N N 84 HZ2 O18 H35 SING N N 85 HZ2 O20 H36 SING N N 86 HZ2 O34 H37 SING N N 87 HZ2 O47 H38 SING N N 88 # # 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 HZ2 InChI InChI 1.03 "InChI=1S/C26H36N12O9/c27-11(26(44)45)1-3-36(5-12-16(40)18(42)24(46-12)37-9-34-14-20(28)30-7-32-22(14)37)4-2-29-21-15-23(33-8-31-21)38(10-35-15)25-19(43)17(41)13(6-39)47-25/h7-13,16-19,24-25,39-43H,1-6,27H2,(H,44,45)(H2,28,30,32)(H,29,31,33)/t11-,12+,13+,16+,17+,18+,19+,24+,25+/m0/s1" HZ2 InChIKey InChI 1.03 UAGVZMOWWSWEAM-CZUOOHDMSA-N HZ2 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCN(CCNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(O)=O" HZ2 SMILES CACTVS 3.385 "N[CH](CCN(CCNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C(O)=O" HZ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CC[C@@H](C(=O)O)N)CCNc4c5c(ncn4)n(cn5)[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)O)O)N" HZ2 SMILES "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O)O)N)CCNc4c5c(ncn4)n(cn5)C6C(C(C(O6)CO)O)O)O)O)N" # _pdbx_chem_comp_identifier.comp_id HZ2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-[[9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]ethyl]amino]-2-azanyl-butanoic 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 HZ2 "Create component" 2019-01-04 EBI HZ2 "Initial release" 2019-03-27 RCSB ##