data_PTJ # _chem_comp.id PTJ _chem_comp.name "5'-O-[(S)-hydroxy{[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]oxy}phosphoryl]adenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H25 N5 O13 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-26 _chem_comp.pdbx_modified_date 2014-03-28 _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 557.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PTJ _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 3WDK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 PTJ O15 O15 O 0 1 N N N 5.238 23.796 64.290 -8.880 -1.860 0.019 O15 PTJ 1 PTJ P1 P1 P 0 1 N N N 5.729 25.107 64.770 -7.805 -2.152 0.992 P1 PTJ 2 PTJ O16 O16 O 0 1 N N N 5.226 25.488 66.109 -8.376 -1.986 2.488 O16 PTJ 3 PTJ O17 O17 O 0 1 N N N 7.180 25.330 64.585 -7.284 -3.660 0.781 O17 PTJ 4 PTJ O14 O14 O 0 1 N N N 5.028 26.161 63.774 -6.584 -1.126 0.767 O14 PTJ 5 PTJ C16 C16 C 0 1 N N N 5.549 27.485 63.625 -5.932 -0.957 -0.493 C16 PTJ 6 PTJ C13 C13 C 0 1 N N N 4.580 28.328 62.793 -4.824 0.088 -0.358 C13 PTJ 7 PTJ C14 C14 C 0 1 N N N 5.147 29.743 62.655 -5.430 1.421 0.086 C14 PTJ 8 PTJ C15 C15 C 0 1 N N N 4.422 27.706 61.404 -3.806 -0.380 0.684 C15 PTJ 9 PTJ C12 C12 C 0 1 N N R 3.218 28.383 63.491 -4.126 0.270 -1.707 C12 PTJ 10 PTJ O13 O13 O 0 1 N N N 3.368 28.999 64.773 -5.076 0.707 -2.680 O13 PTJ 11 PTJ C11 C11 C 0 1 N N N 2.222 29.184 62.648 -3.033 1.299 -1.573 C11 PTJ 12 PTJ O12 O12 O 0 1 N N N 1.383 28.612 61.954 -3.111 2.344 -2.174 O12 PTJ 13 PTJ O11 O11 O 0 1 N N N 2.274 30.533 62.823 -1.974 1.055 -0.786 O11 PTJ 14 PTJ P P P 0 1 N N N 1.326 31.523 61.976 -0.850 2.204 -0.697 P PTJ 15 PTJ O1P O1P O 0 1 N N N -0.092 31.182 62.228 -1.477 3.516 -0.004 O1P PTJ 16 PTJ O2P O2P O 0 1 N N N 1.820 31.547 60.581 -0.380 2.543 -2.059 O2P PTJ 17 PTJ "O5'" "O5'" O 0 1 N N N 1.651 32.944 62.657 0.391 1.675 0.183 "O5'" PTJ 18 PTJ "C5'" "C5'" C 0 1 N N N 3.009 33.383 62.747 1.594 2.424 0.362 "C5'" PTJ 19 PTJ "C4'" "C4'" C 0 1 N N R 3.045 34.896 62.964 2.560 1.634 1.248 "C4'" PTJ 20 PTJ "O4'" "O4'" O 0 1 N N N 4.424 35.266 63.133 2.990 0.446 0.563 "O4'" PTJ 21 PTJ "C3'" "C3'" C 0 1 N N S 2.539 35.614 61.721 3.816 2.478 1.535 "C3'" PTJ 22 PTJ "O3'" "O3'" O 0 1 N N N 1.759 36.761 62.089 3.965 2.692 2.940 "O3'" PTJ 23 PTJ "C2'" "C2'" C 0 1 N N R 3.823 36.036 61.032 4.984 1.618 0.992 "C2'" PTJ 24 PTJ "O2'" "O2'" O 0 1 N N N 3.590 37.251 60.306 6.104 1.662 1.877 "O2'" PTJ 25 PTJ "C1'" "C1'" C 0 1 N N R 4.671 36.365 62.245 4.356 0.201 0.962 "C1'" PTJ 26 PTJ N9 N9 N 0 1 Y N N 6.115 36.451 61.928 5.037 -0.644 -0.022 N9 PTJ 27 PTJ C8 C8 C 0 1 Y N N 6.750 35.685 61.045 4.652 -0.849 -1.313 C8 PTJ 28 PTJ N7 N7 N 0 1 Y N N 8.057 35.829 61.241 5.486 -1.656 -1.903 N7 PTJ 29 PTJ C5 C5 C 0 1 Y N N 8.232 36.695 62.237 6.456 -2.019 -1.029 C5 PTJ 30 PTJ C4 C4 C 0 1 Y N N 7.030 37.067 62.672 6.183 -1.369 0.186 C4 PTJ 31 PTJ N3 N3 N 0 1 Y N N 6.903 37.946 63.676 7.001 -1.557 1.217 N3 PTJ 32 PTJ C2 C2 C 0 1 Y N N 8.047 38.487 64.273 8.055 -2.338 1.103 C2 PTJ 33 PTJ N1 N1 N 0 1 Y N N 9.294 38.083 63.784 8.354 -2.967 -0.019 N1 PTJ 34 PTJ C6 C6 C 0 1 Y N N 9.338 37.198 62.779 7.590 -2.846 -1.100 C6 PTJ 35 PTJ N6 N6 N 0 1 N N N 10.488 36.862 62.201 7.912 -3.508 -2.272 N6 PTJ 36 PTJ H1 H1 H 0 1 N N N 4.656 24.804 66.440 -9.115 -2.575 2.695 H1 PTJ 37 PTJ H2 H2 H 0 1 N N N 7.568 24.567 64.174 -6.576 -3.921 1.387 H2 PTJ 38 PTJ H3 H3 H 0 1 N N N 6.524 27.440 63.117 -5.500 -1.906 -0.809 H3 PTJ 39 PTJ H4 H4 H 0 1 N N N 5.674 27.943 64.617 -6.658 -0.623 -1.236 H4 PTJ 40 PTJ H5 H5 H 0 1 N N N 5.261 30.192 63.653 -6.155 1.755 -0.657 H5 PTJ 41 PTJ H6 H6 H 0 1 N N N 6.128 29.698 62.159 -5.928 1.292 1.047 H6 PTJ 42 PTJ H7 H7 H 0 1 N N N 4.460 30.356 62.054 -4.640 2.166 0.182 H7 PTJ 43 PTJ H8 H8 H 0 1 N N N 4.015 26.689 61.501 -3.016 0.364 0.781 H8 PTJ 44 PTJ H9 H9 H 0 1 N N N 3.735 28.320 60.803 -4.303 -0.509 1.646 H9 PTJ 45 PTJ H10 H10 H 0 1 N N N 5.403 27.662 60.908 -3.373 -1.330 0.368 H10 PTJ 46 PTJ H11 H11 H 0 1 N N N 2.838 27.357 63.606 -3.693 -0.680 -2.023 H11 PTJ 47 PTJ H12 H12 H 0 1 N N N 3.986 28.500 65.294 -5.502 1.548 -2.464 H12 PTJ 48 PTJ H13 H13 H 0 1 N N N -0.529 31.011 61.402 -1.806 3.367 0.893 H13 PTJ 49 PTJ H14 H14 H 0 1 N N N 3.501 32.880 63.592 2.057 2.605 -0.608 H14 PTJ 50 PTJ H15 H15 H 0 1 N N N 3.537 33.134 61.815 1.362 3.377 0.837 H15 PTJ 51 PTJ H16 H16 H 0 1 N N N 2.440 35.171 63.840 2.069 1.366 2.183 H16 PTJ 52 PTJ H17 H17 H 0 1 N N N 1.969 34.922 61.083 3.765 3.431 1.008 H17 PTJ 53 PTJ H18 H18 H 0 1 N N N 0.960 36.477 62.518 4.741 3.218 3.178 H18 PTJ 54 PTJ H19 H19 H 0 1 N N N 4.257 35.230 60.422 5.269 1.939 -0.010 H19 PTJ 55 PTJ H20 H20 H 0 1 N N N 4.391 37.520 59.872 6.476 2.546 1.999 H20 PTJ 56 PTJ H21 H21 H 0 1 N N N 4.326 37.310 62.690 4.391 -0.255 1.951 H21 PTJ 57 PTJ H22 H22 H 0 1 N N N 6.285 35.056 60.300 3.783 -0.407 -1.778 H22 PTJ 58 PTJ H23 H23 H 0 1 N N N 7.970 39.194 65.086 8.700 -2.468 1.960 H23 PTJ 59 PTJ H24 H24 H 0 1 N N N 11.238 37.362 62.634 7.352 -3.404 -3.057 H24 PTJ 60 PTJ H25 H25 H 0 1 N N N 10.639 35.879 62.305 8.698 -4.076 -2.308 H25 PTJ 61 # 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 PTJ "O2'" "C2'" SING N N 1 PTJ O2P P DOUB N N 2 PTJ "C2'" "C3'" SING N N 3 PTJ "C2'" "C1'" SING N N 4 PTJ C8 N7 DOUB Y N 5 PTJ C8 N9 SING Y N 6 PTJ N7 C5 SING Y N 7 PTJ C15 C13 SING N N 8 PTJ "C3'" "O3'" SING N N 9 PTJ "C3'" "C4'" SING N N 10 PTJ N9 "C1'" SING N N 11 PTJ N9 C4 SING Y N 12 PTJ O12 C11 DOUB N N 13 PTJ P O1P SING N N 14 PTJ P "O5'" SING N N 15 PTJ P O11 SING N N 16 PTJ N6 C6 SING N N 17 PTJ C5 C4 DOUB Y N 18 PTJ C5 C6 SING Y N 19 PTJ "C1'" "O4'" SING N N 20 PTJ C11 O11 SING N N 21 PTJ C11 C12 SING N N 22 PTJ C14 C13 SING N N 23 PTJ "O5'" "C5'" SING N N 24 PTJ C4 N3 SING Y N 25 PTJ "C5'" "C4'" SING N N 26 PTJ C6 N1 DOUB Y N 27 PTJ C13 C12 SING N N 28 PTJ C13 C16 SING N N 29 PTJ "C4'" "O4'" SING N N 30 PTJ C12 O13 SING N N 31 PTJ C16 O14 SING N N 32 PTJ N3 C2 DOUB Y N 33 PTJ O14 P1 SING N N 34 PTJ N1 C2 SING Y N 35 PTJ O15 P1 DOUB N N 36 PTJ O17 P1 SING N N 37 PTJ P1 O16 SING N N 38 PTJ O16 H1 SING N N 39 PTJ O17 H2 SING N N 40 PTJ C16 H3 SING N N 41 PTJ C16 H4 SING N N 42 PTJ C14 H5 SING N N 43 PTJ C14 H6 SING N N 44 PTJ C14 H7 SING N N 45 PTJ C15 H8 SING N N 46 PTJ C15 H9 SING N N 47 PTJ C15 H10 SING N N 48 PTJ C12 H11 SING N N 49 PTJ O13 H12 SING N N 50 PTJ O1P H13 SING N N 51 PTJ "C5'" H14 SING N N 52 PTJ "C5'" H15 SING N N 53 PTJ "C4'" H16 SING N N 54 PTJ "C3'" H17 SING N N 55 PTJ "O3'" H18 SING N N 56 PTJ "C2'" H19 SING N N 57 PTJ "O2'" H20 SING N N 58 PTJ "C1'" H21 SING N N 59 PTJ C8 H22 SING N N 60 PTJ C2 H23 SING N N 61 PTJ N6 H24 SING N N 62 PTJ N6 H25 SING N N 63 # 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 PTJ SMILES ACDLabs 12.01 "O=P(O)(O)OCC(C)(C)C(O)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O" PTJ InChI InChI 1.03 "InChI=1S/C16H25N5O13P2/c1-16(2,4-32-35(26,27)28)11(24)15(25)34-36(29,30)31-3-7-9(22)10(23)14(33-7)21-6-20-8-12(17)18-5-19-13(8)21/h5-7,9-11,14,22-24H,3-4H2,1-2H3,(H,29,30)(H2,17,18,19)(H2,26,27,28)/t7-,9-,10-,11+,14-/m1/s1" PTJ InChIKey InChI 1.03 OMCOLJSEXCHENT-FSRKKXLISA-N PTJ SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" PTJ SMILES CACTVS 3.385 "CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" PTJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(COP(=O)(O)O)[C@H](C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O" PTJ SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(COP(=O)(O)O)C(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)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 PTJ "SYSTEMATIC NAME" ACDLabs 12.01 "5'-O-[(S)-hydroxy{[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]oxy}phosphoryl]adenosine" PTJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2R)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PTJ "Create component" 2013-06-26 PDBJ PTJ "Initial release" 2014-04-02 RCSB #