data_PHR # _chem_comp.id PHR _chem_comp.name "3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL ) HEXANE 1-PHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H27 N4 O11 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-12-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 482.380 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PHR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2C9D _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 PHR O2P O2P O 0 1 N N N -17.804 7.713 -34.227 -10.433 -0.963 -0.331 O2P PHR 1 PHR P P P 0 1 N N N -16.595 7.346 -33.397 -9.012 -0.838 0.415 P PHR 2 PHR O3P O3P O 0 1 N N N -16.603 5.925 -32.888 -8.990 0.396 1.232 O3P PHR 3 PHR O1P O1P O 0 1 N N N -15.278 7.782 -33.992 -8.791 -2.117 1.368 O1P PHR 4 PHR O27 O27 O 0 1 N N N -16.704 8.275 -32.086 -7.834 -0.777 -0.682 O27 PHR 5 PHR C20 C20 C 0 1 N N N -16.605 7.738 -30.772 -6.617 -0.548 0.032 C20 PHR 6 PHR C19 C19 C 0 1 N N N -18.011 7.397 -30.290 -5.452 -0.479 -0.957 C19 PHR 7 PHR C18 C18 C 0 1 N N N -17.982 6.631 -28.971 -4.149 -0.234 -0.193 C18 PHR 8 PHR C17 C17 C 0 1 N N N -17.686 7.554 -27.795 -2.983 -0.164 -1.182 C17 PHR 9 PHR C16 C16 C 0 1 N N N -18.934 8.303 -27.352 -1.680 0.080 -0.418 C16 PHR 10 PHR C15 C15 C 0 1 N N N -18.716 9.810 -27.441 -0.515 0.150 -1.407 C15 PHR 11 PHR N5 N5 N 0 1 Y N N -18.180 10.342 -26.183 0.733 0.384 -0.676 N5 PHR 12 PHR C9 C9 C 0 1 Y N N -18.770 10.485 -24.985 1.285 1.630 -0.363 C9 PHR 13 PHR C4 C4 C 0 1 Y N N -20.140 10.151 -24.526 0.886 2.959 -0.610 C4 PHR 14 PHR O2 O2 O 0 1 N N N -20.992 9.649 -25.289 -0.141 3.190 -1.223 O2 PHR 15 PHR N3 N3 N 0 1 Y N N -20.432 10.424 -23.232 1.659 3.973 -0.167 N3 PHR 16 PHR C6 C6 C 0 1 Y N N -16.950 10.825 -25.962 1.556 -0.563 -0.182 C6 PHR 17 PHR O4 O4 O 0 1 N N N -16.074 10.851 -26.904 1.385 -1.765 -0.270 O4 PHR 18 PHR N7 N7 N 0 1 Y N N -16.673 11.272 -24.719 2.597 0.037 0.425 N7 PHR 19 PHR C8 C8 C 0 1 Y N N -17.815 11.082 -24.026 2.442 1.397 0.328 C8 PHR 20 PHR N1 N1 N 0 1 Y N N -18.253 11.294 -22.753 3.195 2.464 0.763 N1 PHR 21 PHR C2 C2 C 0 1 Y N N -19.525 10.974 -22.373 2.794 3.724 0.510 C2 PHR 22 PHR O1 O1 O 0 1 N N N -19.880 11.193 -21.190 3.471 4.655 0.902 O1 PHR 23 PHR C10 C10 C 0 1 N N N -15.393 11.845 -24.275 3.710 -0.649 1.087 C10 PHR 24 PHR C11 C11 C 0 1 N N R -15.107 11.657 -22.784 4.829 -0.899 0.074 C11 PHR 25 PHR O19 O19 O 0 1 N N N -15.044 10.259 -22.487 5.363 0.352 -0.364 O19 PHR 26 PHR C12 C12 C 0 1 N N S -13.828 12.357 -22.300 5.937 -1.724 0.732 C12 PHR 27 PHR O21 O21 O 0 1 N N N -14.190 13.662 -21.833 6.380 -1.066 1.920 O21 PHR 28 PHR C13 C13 C 0 1 N N R -12.712 12.473 -23.351 7.110 -1.869 -0.239 C13 PHR 29 PHR O23 O23 O 0 1 N N N -12.259 11.166 -23.727 6.667 -2.528 -1.427 O23 PHR 30 PHR C14 C14 C 0 1 N N N -11.520 13.292 -22.854 8.218 -2.694 0.419 C14 PHR 31 PHR O26 O26 O 0 1 N N N -10.788 12.577 -21.844 9.359 -2.732 -0.440 O26 PHR 32 PHR H2P H2P H 0 1 N N N -18.564 7.790 -33.663 -11.109 -0.997 0.360 H2P PHR 33 PHR H1P H1P H 0 1 N N N -15.370 7.874 -34.933 -8.812 -2.897 0.797 H1P PHR 34 PHR H201 1H20 H 0 0 N N N -16.140 8.471 -30.097 -6.449 -1.364 0.735 H201 PHR 35 PHR H202 2H20 H 0 0 N N N -15.983 6.831 -30.784 -6.687 0.393 0.578 H202 PHR 36 PHR H191 1H19 H 0 0 N N N -18.491 6.761 -31.048 -5.620 0.338 -1.660 H191 PHR 37 PHR H192 2H19 H 0 0 N N N -18.572 8.332 -30.144 -5.382 -1.419 -1.503 H192 PHR 38 PHR H181 1H18 H 0 0 N N N -17.185 5.875 -29.027 -3.981 -1.050 0.510 H181 PHR 39 PHR H182 2H18 H 0 0 N N N -18.963 6.160 -28.813 -4.219 0.707 0.353 H182 PHR 40 PHR H171 1H17 H 0 0 N N N -16.932 8.290 -28.111 -3.151 0.652 -1.885 H171 PHR 41 PHR H172 2H17 H 0 0 N N N -17.316 6.950 -26.953 -2.913 -1.105 -1.728 H172 PHR 42 PHR H161 1H16 H 0 0 N N N -19.156 8.037 -26.308 -1.513 -0.736 0.285 H161 PHR 43 PHR H162 2H16 H 0 0 N N N -19.773 8.022 -28.005 -1.750 1.021 0.128 H162 PHR 44 PHR H151 1H15 H 0 0 N N N -19.684 10.292 -27.641 -0.683 0.966 -2.110 H151 PHR 45 PHR H152 2H15 H 0 0 N N N -18.001 10.020 -28.250 -0.445 -0.791 -1.953 H152 PHR 46 PHR H3 H3 H 0 1 N N N -21.349 10.214 -22.892 1.391 4.890 -0.336 H3 PHR 47 PHR H1 H1 H 0 1 N N N -17.628 11.693 -22.082 4.017 2.308 1.253 H1 PHR 48 PHR H101 1H10 H 0 0 N N N -15.449 12.929 -24.455 3.363 -1.601 1.488 H101 PHR 49 PHR H102 2H10 H 0 0 N N N -14.587 11.353 -24.839 4.087 -0.029 1.900 H102 PHR 50 PHR H11 H11 H 0 1 N N N -15.935 12.136 -22.241 4.430 -1.444 -0.781 H11 PHR 51 PHR H19 H19 H 0 1 N N N -15.030 9.763 -23.297 5.705 0.800 0.422 H19 PHR 52 PHR H12 H12 H 0 1 N N N -13.403 11.729 -21.504 5.552 -2.712 0.987 H12 PHR 53 PHR H21 H21 H 0 1 N N N -14.270 13.649 -20.886 6.712 -0.198 1.652 H21 PHR 54 PHR H13 H13 H 0 1 N N N -13.141 12.997 -24.218 7.495 -0.882 -0.493 H13 PHR 55 PHR H23 H23 H 0 1 N N N -12.159 11.124 -24.671 6.335 -3.396 -1.158 H23 PHR 56 PHR H141 1H14 H 0 0 N N N -11.896 14.229 -22.418 7.860 -3.709 0.593 H141 PHR 57 PHR H142 2H14 H 0 0 N N N -10.850 13.499 -23.702 8.494 -2.239 1.370 H142 PHR 58 PHR H26 H26 H 0 1 N N N -9.901 12.419 -22.147 10.031 -3.260 0.010 H26 PHR 59 # 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 PHR O2P P SING N N 1 PHR O2P H2P SING N N 2 PHR P O3P DOUB N N 3 PHR P O1P SING N N 4 PHR P O27 SING N N 5 PHR O1P H1P SING N N 6 PHR O27 C20 SING N N 7 PHR C20 C19 SING N N 8 PHR C20 H201 SING N N 9 PHR C20 H202 SING N N 10 PHR C19 C18 SING N N 11 PHR C19 H191 SING N N 12 PHR C19 H192 SING N N 13 PHR C18 C17 SING N N 14 PHR C18 H181 SING N N 15 PHR C18 H182 SING N N 16 PHR C17 C16 SING N N 17 PHR C17 H171 SING N N 18 PHR C17 H172 SING N N 19 PHR C16 C15 SING N N 20 PHR C16 H161 SING N N 21 PHR C16 H162 SING N N 22 PHR C15 N5 SING N N 23 PHR C15 H151 SING N N 24 PHR C15 H152 SING N N 25 PHR N5 C9 SING Y N 26 PHR N5 C6 SING Y N 27 PHR C9 C4 SING Y N 28 PHR C9 C8 DOUB Y N 29 PHR C4 O2 DOUB N N 30 PHR C4 N3 SING Y N 31 PHR N3 C2 SING Y N 32 PHR N3 H3 SING N N 33 PHR C6 O4 DOUB N N 34 PHR C6 N7 SING Y N 35 PHR N7 C8 SING Y N 36 PHR N7 C10 SING N N 37 PHR C8 N1 SING Y N 38 PHR N1 C2 SING Y N 39 PHR N1 H1 SING N N 40 PHR C2 O1 DOUB N N 41 PHR C10 C11 SING N N 42 PHR C10 H101 SING N N 43 PHR C10 H102 SING N N 44 PHR C11 O19 SING N N 45 PHR C11 C12 SING N N 46 PHR C11 H11 SING N N 47 PHR O19 H19 SING N N 48 PHR C12 O21 SING N N 49 PHR C12 C13 SING N N 50 PHR C12 H12 SING N N 51 PHR O21 H21 SING N N 52 PHR C13 O23 SING N N 53 PHR C13 C14 SING N N 54 PHR C13 H13 SING N N 55 PHR O23 H23 SING N N 56 PHR C14 O26 SING N N 57 PHR C14 H141 SING N N 58 PHR C14 H142 SING N N 59 PHR O26 H26 SING N N 60 # 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 PHR SMILES ACDLabs 10.04 "O=C1C2=C(NC(=O)N1)N(C(=O)N2CCCCCCOP(=O)(O)O)CC(O)C(O)C(O)CO" PHR SMILES_CANONICAL CACTVS 3.341 "OC[C@@H](O)[C@@H](O)[C@H](O)CN1C(=O)N(CCCCCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O" PHR SMILES CACTVS 3.341 "OC[CH](O)[CH](O)[CH](O)CN1C(=O)N(CCCCCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O" PHR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCCOP(=O)(O)O)CCN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@H]([C@@H]([C@@H](CO)O)O)O" PHR SMILES "OpenEye OEToolkits" 1.5.0 "C(CCCOP(=O)(O)O)CCN1C2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O" PHR InChI InChI 1.03 "InChI=1S/C16H27N4O11P/c21-8-10(23)12(24)9(22)7-20-13-11(14(25)18-15(26)17-13)19(16(20)27)5-3-1-2-4-6-31-32(28,29)30/h9-10,12,21-24H,1-8H2,(H2,28,29,30)(H2,17,18,25,26)/t9-,10-,12+/m1/s1" PHR InChIKey InChI 1.03 SLRQIPDGMUYATQ-FOGDFJRCSA-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 PHR "SYSTEMATIC NAME" ACDLabs 10.04 "1-deoxy-1-{2,6,8-trioxo-7-[6-(phosphonooxy)hexyl]-1,2,3,6,7,8-hexahydro-9H-purin-9-yl}-D-arabinitol" PHR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[2,6,8-trioxo-9-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]hexyl dihydrogen 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 PHR "Create component" 2005-12-09 EBI PHR "Modify descriptor" 2011-06-04 RCSB #