data_2A5 # _chem_comp.id 2A5 _chem_comp.name ;2'-deoxy-2'-(2-hydroxyethyl)adenosine 5'-(trihydrogen diphosphate) ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 N5 O10 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-02 _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 455.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2A5 _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 2ZNG _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 2A5 O2A O2A O 0 1 N N N 26.744 49.364 16.273 -4.548 -2.084 0.307 O2A 2A5 1 2A5 PA PA P 0 1 N N S 25.663 50.249 15.689 -3.772 -0.673 0.326 PA 2A5 2 2A5 O1A O1A O 0 1 N N N 25.396 50.249 14.192 -3.649 -0.197 1.722 O1A 2A5 3 2A5 O3A O3A O 0 1 N N N 25.813 51.774 16.242 -4.599 0.405 -0.537 O3A 2A5 4 2A5 PB PB P 0 1 N N N 27.086 52.796 16.207 -5.890 1.321 -0.243 PB 2A5 5 2A5 O2B O2B O 0 1 N N N 26.497 54.029 15.537 -5.998 2.473 -1.363 O2B 2A5 6 2A5 O1B O1B O 0 1 N N N 27.409 52.963 17.675 -7.216 0.407 -0.284 O1B 2A5 7 2A5 O3B O3B O 0 1 N N N 28.204 52.204 15.365 -5.760 1.942 1.093 O3B 2A5 8 2A5 "O5'" "O5'" O 0 1 N N N 24.260 49.824 16.329 -2.305 -0.859 -0.310 "O5'" 2A5 9 2A5 "C5'" "C5'" C 0 1 N N N 24.231 49.612 17.729 -1.294 -1.672 0.290 "C5'" 2A5 10 2A5 "C4'" "C4'" C 0 1 N N R 22.901 50.065 18.308 -0.028 -1.628 -0.568 "C4'" 2A5 11 2A5 "O4'" "O4'" O 0 1 N N N 22.437 51.308 17.770 0.536 -0.306 -0.539 "O4'" 2A5 12 2A5 "C1'" "C1'" C 0 1 N N R 20.993 51.317 17.746 1.970 -0.458 -0.605 "C1'" 2A5 13 2A5 "C2'" "C2'" C 0 1 N N R 20.521 49.872 17.942 2.246 -1.680 0.307 "C2'" 2A5 14 2A5 C01 C01 C 0 1 N N N 19.595 49.835 19.147 3.553 -2.371 -0.087 C01 2A5 15 2A5 C02 C02 C 0 1 N N N 18.851 48.536 19.394 3.857 -3.493 0.908 C02 2A5 16 2A5 O01 O01 O 0 1 N N N 17.534 48.754 19.920 5.078 -4.138 0.540 O01 2A5 17 2A5 "C3'" "C3'" C 0 1 N N S 21.813 49.046 18.045 1.028 -2.592 0.005 "C3'" 2A5 18 2A5 "O3'" "O3'" O 0 1 N N N 21.898 48.060 19.084 1.375 -3.589 -0.957 "O3'" 2A5 19 2A5 N9 N9 N 0 1 Y N N 20.525 51.935 16.468 2.640 0.736 -0.084 N9 2A5 20 2A5 C8 C8 C 0 1 Y N N 20.954 51.581 15.235 2.113 1.640 0.790 C8 2A5 21 2A5 N7 N7 N 0 1 Y N N 20.369 52.340 14.278 2.982 2.576 1.039 N7 2A5 22 2A5 C5 C5 C 0 1 Y N N 19.548 53.207 14.901 4.119 2.333 0.344 C5 2A5 23 2A5 C4 C4 C 0 1 Y N N 19.654 52.947 16.346 3.915 1.147 -0.381 C4 2A5 24 2A5 C6 C6 C 0 1 Y N N 18.622 54.280 14.478 5.359 2.981 0.221 C6 2A5 25 2A5 N6 N6 N 0 1 N N N 18.487 54.557 13.160 5.620 4.150 0.915 N6 2A5 26 2A5 N1 N1 N 0 1 Y N N 17.934 54.968 15.435 6.277 2.445 -0.577 N1 2A5 27 2A5 C2 C2 C 0 1 Y N N 18.081 54.684 16.744 6.037 1.330 -1.243 C2 2A5 28 2A5 N3 N3 N 0 1 Y N N 18.907 53.708 17.189 4.893 0.686 -1.153 N3 2A5 29 2A5 HO2A HO2A H 0 0 N N N 27.396 49.179 15.607 -4.665 -2.456 -0.578 HO2A 2A5 30 2A5 HO2B HO2B H 0 0 N N N 26.374 54.713 16.184 -6.755 3.063 -1.248 HO2B 2A5 31 2A5 HO1B HO1B H 0 0 N N N 28.351 52.998 17.790 -7.365 -0.032 -1.132 HO1B 2A5 32 2A5 "H5'" "H5'" H 0 1 N N N 24.367 48.540 17.934 -1.070 -1.296 1.288 "H5'" 2A5 33 2A5 "H5'A" "H5'A" H 0 0 N N N 25.039 50.195 18.195 -1.649 -2.700 0.361 "H5'A" 2A5 34 2A5 "H4'" "H4'" H 0 1 N N N 23.095 50.184 19.384 -0.266 -1.907 -1.594 "H4'" 2A5 35 2A5 "H1'" "H1'" H 0 1 N N N 20.562 51.926 18.554 2.288 -0.662 -1.628 "H1'" 2A5 36 2A5 "H2'" "H2'" H 0 1 N N N 19.919 49.447 17.125 2.264 -1.387 1.356 "H2'" 2A5 37 2A5 H01 H01 H 0 1 N N N 20.212 50.029 20.036 3.455 -2.790 -1.089 H01 2A5 38 2A5 H01A H01A H 0 0 N N N 18.817 50.585 18.942 4.366 -1.645 -0.075 H01A 2A5 39 2A5 H02 H02 H 0 1 N N N 18.761 47.997 18.439 3.955 -3.074 1.909 H02 2A5 40 2A5 H02A H02A H 0 0 N N N 19.420 47.957 20.136 3.045 -4.219 0.896 H02A 2A5 41 2A5 HO01 HO01 H 0 0 N N N 17.575 48.802 20.868 5.333 -4.862 1.128 HO01 2A5 42 2A5 "H3'" "H3'" H 0 1 N N N 21.883 48.461 17.116 0.663 -3.056 0.922 "H3'" 2A5 43 2A5 "HO3'" "HO3'" H 0 0 N N N 21.917 47.193 18.697 0.650 -4.188 -1.183 "HO3'" 2A5 44 2A5 H8 H8 H 0 1 N N N 21.669 50.796 15.039 1.120 1.588 1.212 H8 2A5 45 2A5 HN6 HN6 H 0 1 N N N 18.454 55.548 13.029 4.942 4.531 1.495 HN6 2A5 46 2A5 HN6A HN6A H 0 0 N N N 19.266 54.181 12.659 6.480 4.587 0.822 HN6A 2A5 47 2A5 H2 H2 H 0 1 N N N 17.518 55.257 17.466 6.811 0.929 -1.881 H2 2A5 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 2A5 PA O2A SING N N 1 2A5 O2A HO2A SING N N 2 2A5 O1A PA DOUB N N 3 2A5 PA O3A SING N N 4 2A5 PA "O5'" SING N N 5 2A5 PB O3A SING N N 6 2A5 O3B PB DOUB N N 7 2A5 O2B PB SING N N 8 2A5 PB O1B SING N N 9 2A5 O2B HO2B SING N N 10 2A5 O1B HO1B SING N N 11 2A5 "O5'" "C5'" SING N N 12 2A5 "C5'" "C4'" SING N N 13 2A5 "C5'" "H5'" SING N N 14 2A5 "C5'" "H5'A" SING N N 15 2A5 "O4'" "C4'" SING N N 16 2A5 "C3'" "C4'" SING N N 17 2A5 "C4'" "H4'" SING N N 18 2A5 "C1'" "O4'" SING N N 19 2A5 N9 "C1'" SING N N 20 2A5 "C1'" "C2'" SING N N 21 2A5 "C1'" "H1'" SING N N 22 2A5 "C2'" "C3'" SING N N 23 2A5 "C2'" C01 SING N N 24 2A5 "C2'" "H2'" SING N N 25 2A5 C01 C02 SING N N 26 2A5 C01 H01 SING N N 27 2A5 C01 H01A SING N N 28 2A5 C02 O01 SING N N 29 2A5 C02 H02 SING N N 30 2A5 C02 H02A SING N N 31 2A5 O01 HO01 SING N N 32 2A5 "C3'" "O3'" SING N N 33 2A5 "C3'" "H3'" SING N N 34 2A5 "O3'" "HO3'" SING N N 35 2A5 C8 N9 SING Y N 36 2A5 C4 N9 SING Y N 37 2A5 N7 C8 DOUB Y N 38 2A5 C8 H8 SING N N 39 2A5 N7 C5 SING Y N 40 2A5 C6 C5 DOUB Y N 41 2A5 C5 C4 SING Y N 42 2A5 C4 N3 DOUB Y N 43 2A5 N6 C6 SING N N 44 2A5 C6 N1 SING Y N 45 2A5 N6 HN6 SING N N 46 2A5 N6 HN6A SING N N 47 2A5 N1 C2 DOUB Y N 48 2A5 C2 N3 SING Y N 49 2A5 C2 H2 SING N N 50 # 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 2A5 SMILES ACDLabs 10.04 "O=P(O)(OP(=O)(O)O)OCC3OC(n2cnc1c(ncnc12)N)C(C3O)CCO" 2A5 SMILES_CANONICAL CACTVS 3.341 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3CCO" 2A5 SMILES CACTVS 3.341 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3CCO" 2A5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)CCO)N" 2A5 SMILES "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)CCO)N" 2A5 InChI InChI 1.03 "InChI=1S/C12H19N5O10P2/c13-10-8-11(15-4-14-10)17(5-16-8)12-6(1-2-18)9(19)7(26-12)3-25-29(23,24)27-28(20,21)22/h4-7,9,12,18-19H,1-3H2,(H,23,24)(H2,13,14,15)(H2,20,21,22)/t6-,7-,9+,12-/m1/s1" 2A5 InChIKey InChI 1.03 RHTGRZKDKXTTPI-PNFUHCLESA-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 2A5 "SYSTEMATIC NAME" ACDLabs 10.04 ;2'-deoxy-2'-(2-hydroxyethyl)adenosine 5'-(trihydrogen diphosphate) ; 2A5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-hydroxyethyl)oxolan-2-yl]methyl phosphono 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 2A5 "Create component" 2008-05-02 PDBJ 2A5 "Modify aromatic_flag" 2011-06-04 RCSB 2A5 "Modify descriptor" 2011-06-04 RCSB #