data_HR6 # _chem_comp.id HR6 _chem_comp.name "(2S,4aR,6R,7R,7aS)-6-[6-amino-8-(benzylsulfanyl)-9H-purin-9-yl]-2-sulfanyltetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 2-oxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 N5 O5 P S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-12 _chem_comp.pdbx_modified_date 2014-08-29 _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 467.459 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HR6 _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 4MGZ _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 HR6 S1P S1P S 0 1 N N N 8.619 -18.995 -61.614 -4.020 0.521 -1.336 S1P HR6 1 HR6 P P P 0 1 N N S 7.708 -17.776 -62.825 -3.263 2.186 -0.265 P HR6 2 HR6 O2P O2P O 0 1 N N N 8.745 -17.215 -63.913 -4.163 3.348 -0.434 O2P HR6 3 HR6 "O5'" "O5'" O 0 1 N N N 6.471 -18.559 -63.511 -3.122 1.816 1.310 "O5'" HR6 4 HR6 "C5'" "C5'" C 0 1 N N N 5.223 -18.733 -62.827 -1.932 1.150 1.797 "C5'" HR6 5 HR6 "O3'" "O3'" O 0 1 N N N 7.024 -16.560 -62.013 -1.767 2.559 -0.799 "O3'" HR6 6 HR6 "C3'" "C3'" C 0 1 N N S 5.850 -16.910 -61.296 -0.686 1.775 -0.282 "C3'" HR6 7 HR6 "C2'" "C2'" C 0 1 N N R 5.123 -15.830 -60.527 0.706 2.380 -0.545 "C2'" HR6 8 HR6 "O2'" "O2'" O 0 1 N N N 5.157 -14.592 -61.237 0.650 3.808 -0.562 "O2'" HR6 9 HR6 "C4'" "C4'" C 0 1 N N R 4.815 -17.368 -62.295 -0.746 1.926 1.262 "C4'" HR6 10 HR6 "O4'" "O4'" O 0 1 N N N 3.586 -17.322 -61.571 0.541 1.542 1.714 "O4'" HR6 11 HR6 "C1'" "C1'" C 0 1 N N R 3.698 -16.365 -60.504 1.501 1.868 0.686 "C1'" HR6 12 HR6 N9 N9 N 0 1 Y N N 3.380 -17.060 -59.223 2.266 0.673 0.323 N9 HR6 13 HR6 C4 C4 C 0 1 Y N N 3.780 -18.280 -58.832 3.624 0.608 0.109 C4 HR6 14 HR6 N3 N3 N 0 1 Y N N 4.558 -19.247 -59.379 4.619 1.488 0.146 N3 HR6 15 HR6 C2 C2 C 0 1 Y N N 4.801 -20.407 -58.740 5.855 1.114 -0.114 C2 HR6 16 HR6 N1 N1 N 0 1 Y N N 4.299 -20.701 -57.528 6.168 -0.131 -0.421 N1 HR6 17 HR6 C6 C6 C 0 1 Y N N 3.505 -19.834 -56.859 5.239 -1.079 -0.482 C6 HR6 18 HR6 N6 N6 N 0 1 N N N 2.965 -20.189 -55.522 5.578 -2.384 -0.804 N6 HR6 19 HR6 C5 C5 C 0 1 Y N N 3.192 -18.528 -57.494 3.906 -0.730 -0.212 C5 HR6 20 HR6 N7 N7 N 0 1 Y N N 2.468 -17.440 -57.160 2.732 -1.409 -0.181 N7 HR6 21 HR6 C8 C8 C 0 1 Y N N 2.618 -16.613 -58.217 1.763 -0.587 0.139 C8 HR6 22 HR6 S2 S2 S 0 1 N N N 1.854 -15.041 -58.268 0.067 -1.035 0.304 S2 HR6 23 HR6 C9 C9 C 0 1 N N N 1.916 -14.214 -56.704 0.170 -2.802 -0.076 C9 HR6 24 HR6 C10 C10 C 0 1 Y N N 1.096 -12.929 -56.672 -1.204 -3.414 0.006 C10 HR6 25 HR6 C15 C15 C 0 1 Y N N 1.733 -11.680 -56.752 -1.661 -3.930 1.204 C15 HR6 26 HR6 C14 C14 C 0 1 Y N N 0.980 -10.498 -56.718 -2.922 -4.492 1.280 C14 HR6 27 HR6 C11 C11 C 0 1 Y N N -0.302 -12.976 -56.546 -2.011 -3.456 -1.116 C11 HR6 28 HR6 C12 C12 C 0 1 Y N N -1.054 -11.791 -56.513 -3.271 -4.018 -1.041 C12 HR6 29 HR6 C13 C13 C 0 1 Y N N -0.412 -10.552 -56.599 -3.726 -4.538 0.156 C13 HR6 30 HR6 H1 H1 H 0 1 N N N 9.834 -18.979 -62.077 -5.237 0.339 -0.791 H1 HR6 31 HR6 H2 H2 H 0 1 N N N 4.460 -19.111 -63.523 -1.920 1.158 2.887 H2 HR6 32 HR6 H3 H3 H 0 1 N N N 5.344 -19.442 -61.995 -1.902 0.124 1.430 H3 HR6 33 HR6 H4 H4 H 0 1 N N N 6.067 -17.742 -60.610 -0.747 0.736 -0.606 H4 HR6 34 HR6 H5 H5 H 0 1 N N N 5.522 -15.737 -59.506 1.131 1.995 -1.473 H5 HR6 35 HR6 H6 H6 H 0 1 N N N 4.696 -13.928 -60.738 1.504 4.233 -0.725 H6 HR6 36 HR6 H7 H7 H 0 1 N N N 4.787 -16.655 -63.132 -0.892 2.982 1.487 H7 HR6 37 HR6 H8 H8 H 0 1 N N N 2.995 -15.533 -60.658 2.175 2.647 1.043 H8 HR6 38 HR6 H9 H9 H 0 1 N N N 5.431 -21.138 -59.225 6.640 1.854 -0.076 H9 HR6 39 HR6 H10 H10 H 0 1 N N N 3.284 -21.101 -55.265 6.502 -2.613 -0.989 H10 HR6 40 HR6 H11 H11 H 0 1 N N N 3.282 -19.522 -54.847 4.891 -3.067 -0.846 H11 HR6 41 HR6 H12 H12 H 0 1 N N N 1.528 -14.896 -55.932 0.567 -2.934 -1.083 H12 HR6 42 HR6 H13 H13 H 0 1 N N N 2.964 -13.966 -56.481 0.829 -3.290 0.641 H13 HR6 43 HR6 H14 H14 H 0 1 N N N 2.808 -11.630 -56.840 -1.033 -3.894 2.082 H14 HR6 44 HR6 H15 H15 H 0 1 N N N 1.477 -9.542 -56.784 -3.278 -4.895 2.216 H15 HR6 45 HR6 H16 H16 H 0 1 N N N -0.802 -13.931 -56.474 -1.656 -3.049 -2.052 H16 HR6 46 HR6 H17 H17 H 0 1 N N N -2.129 -11.836 -56.421 -3.901 -4.050 -1.918 H17 HR6 47 HR6 H18 H18 H 0 1 N N N -0.989 -9.640 -56.574 -4.711 -4.977 0.215 H18 HR6 48 # 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 HR6 O2P P DOUB N N 1 HR6 "O5'" "C5'" SING N N 2 HR6 "O5'" P SING N N 3 HR6 "C5'" "C4'" SING N N 4 HR6 P "O3'" SING N N 5 HR6 P S1P SING N N 6 HR6 "C4'" "O4'" SING N N 7 HR6 "C4'" "C3'" SING N N 8 HR6 "O3'" "C3'" SING N N 9 HR6 "O4'" "C1'" SING N N 10 HR6 "C3'" "C2'" SING N N 11 HR6 "O2'" "C2'" SING N N 12 HR6 "C2'" "C1'" SING N N 13 HR6 "C1'" N9 SING N N 14 HR6 N3 C4 DOUB Y N 15 HR6 N3 C2 SING Y N 16 HR6 N9 C4 SING Y N 17 HR6 N9 C8 SING Y N 18 HR6 C4 C5 SING Y N 19 HR6 C2 N1 DOUB Y N 20 HR6 S2 C8 SING N N 21 HR6 S2 C9 SING N N 22 HR6 C8 N7 DOUB Y N 23 HR6 N1 C6 SING Y N 24 HR6 C5 N7 SING Y N 25 HR6 C5 C6 DOUB Y N 26 HR6 C6 N6 SING N N 27 HR6 C15 C14 DOUB Y N 28 HR6 C15 C10 SING Y N 29 HR6 C14 C13 SING Y N 30 HR6 C9 C10 SING N N 31 HR6 C10 C11 DOUB Y N 32 HR6 C13 C12 DOUB Y N 33 HR6 C11 C12 SING Y N 34 HR6 S1P H1 SING N N 35 HR6 "C5'" H2 SING N N 36 HR6 "C5'" H3 SING N N 37 HR6 "C3'" H4 SING N N 38 HR6 "C2'" H5 SING N N 39 HR6 "O2'" H6 SING N N 40 HR6 "C4'" H7 SING N N 41 HR6 "C1'" H8 SING N N 42 HR6 C2 H9 SING N N 43 HR6 N6 H10 SING N N 44 HR6 N6 H11 SING N N 45 HR6 C9 H12 SING N N 46 HR6 C9 H13 SING N N 47 HR6 C15 H14 SING N N 48 HR6 C14 H15 SING N N 49 HR6 C11 H16 SING N N 50 HR6 C12 H17 SING N N 51 HR6 C13 H18 SING N N 52 # 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 HR6 SMILES ACDLabs 12.01 "O=P4(OCC5OC(n2c3ncnc(N)c3nc2SCc1ccccc1)C(O)C5O4)S" HR6 InChI InChI 1.03 "InChI=1S/C17H18N5O5PS2/c18-14-11-15(20-8-19-14)22(17(21-11)30-7-9-4-2-1-3-5-9)16-12(23)13-10(26-16)6-25-28(24,29)27-13/h1-5,8,10,12-13,16,23H,6-7H2,(H,24,29)(H2,18,19,20)/t10-,12-,13-,16-,28+/m1/s1" HR6 InChIKey InChI 1.03 CXSXQZZDDPUUEA-LXJUGQNYSA-N HR6 SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n([C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@H]4[C@H]3O)c(SCc5ccccc5)nc12" HR6 SMILES CACTVS 3.385 "Nc1ncnc2n([CH]3O[CH]4CO[P](S)(=O)O[CH]4[CH]3O)c(SCc5ccccc5)nc12" HR6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CSc2nc3c(ncnc3n2[C@H]4[C@@H]([C@H]5[C@H](O4)CO[P@@](=O)(O5)S)O)N" HR6 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CSc2nc3c(ncnc3n2C4C(C5C(O4)COP(=O)(O5)S)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 HR6 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,4aR,6R,7R,7aS)-6-[6-amino-8-(benzylsulfanyl)-9H-purin-9-yl]-2-sulfanyltetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 2-oxide" HR6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,4aR,6R,7R,7aS)-6-[6-azanyl-8-(phenylmethylsulfanyl)purin-9-yl]-2-oxidanylidene-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HR6 "Create component" 2013-09-12 RCSB HR6 "Initial release" 2014-09-03 RCSB #