data_A3A # _chem_comp.id A3A _chem_comp.name "2'DEOXY-ALPHA-ANOMERIC-ADENOSINE-5'-PHOSPHATE" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C10 H14 N5 O6 P" _chem_comp.mon_nstd_parent_comp_id DA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-01-13 _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 331.222 _chem_comp.one_letter_code A _chem_comp.three_letter_code A3A _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1S0T _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 A3A C8A C8A C 0 1 Y N N 5.903 1.463 1.322 -1.786 -1.140 -2.636 C8A A3A 1 A3A N9A N9A N 0 1 Y N N 5.175 1.605 0.177 -1.339 -1.685 -1.458 N9A A3A 2 A3A C4A C4A C 0 1 Y N N 3.859 1.627 0.567 -2.447 -1.967 -0.707 C4A A3A 3 A3A C5A C5A C 0 1 Y N N 3.875 1.565 1.933 -3.525 -1.572 -1.482 C5A A3A 4 A3A N7A N7A N 0 1 Y N N 5.187 1.468 2.416 -3.099 -1.059 -2.681 N7A A3A 5 A3A N3A N3A N 0 1 Y N N 2.766 1.690 -0.240 -2.484 -2.511 0.519 N3A A3A 6 A3A C2A C2A C 0 1 Y N N 1.634 1.668 0.464 -3.762 -2.639 0.940 C2A A3A 7 A3A N1A N1A N 0 1 Y N N 1.483 1.626 1.788 -4.906 -2.300 0.298 N1A A3A 8 A3A C6A C6A C 0 1 Y N N 2.598 1.586 2.535 -4.792 -1.755 -0.938 C6A A3A 9 A3A N6A N6A N 0 1 N N N 2.427 1.540 3.844 -5.942 -1.382 -1.654 N6A A3A 10 A3A P P P 0 1 N N N 8.057 3.757 -5.175 4.679 -4.193 -2.336 P A3A 11 A3A OP1 O1P O 0 1 N N N 9.333 4.493 -5.031 4.860 -5.343 -3.283 OP1 A3A 12 A3A OP2 O2P O 0 1 N N N 7.855 2.863 -6.335 4.448 -4.601 -0.789 OP2 A3A 13 A3A "O6'" O6* O 0 1 N N N 7.821 2.885 -3.832 3.427 -3.224 -2.669 "O6'" A3A 14 A3A "C5'" C5* C 0 1 N N N 8.362 3.272 -2.582 3.188 -2.113 -1.820 "C5'" A3A 15 A3A "C4'" C4* C 0 1 N N R 7.924 2.396 -1.411 1.967 -1.357 -2.330 "C4'" A3A 16 A3A "O5'" O5* O 0 1 N N N 6.695 2.912 -0.970 0.831 -2.238 -2.256 "O5'" A3A 17 A3A "C3'" C3* C 0 1 N N S 7.754 0.916 -1.767 1.620 -0.148 -1.475 "C3'" A3A 18 A3A "O3'" O3* O 0 1 N N N 8.171 0.100 -0.697 0.890 0.784 -2.268 "O3'" A3A 19 A3A "C2'" C2* C 0 1 N N N 6.253 0.801 -1.985 0.719 -0.720 -0.404 "C2'" A3A 20 A3A "C1'" C1* C 0 1 N N S 5.689 1.952 -1.155 0.060 -1.915 -1.087 "C1'" A3A 21 A3A O1 O1 O 0 1 N N N ? ? ? 5.924 -3.163 -2.267 O1 A3A 22 A3A H8A H8A H 0 1 N N N 6.982 1.389 1.263 -1.108 -0.824 -3.417 H8A A3A 23 A3A H2A H2A H 0 1 N N N 0.727 1.648 -0.122 -3.890 -3.071 1.926 H2A A3A 24 A3A HN61 1HN6 H 0 0 N N N 1.477 1.491 4.212 -6.416 -2.064 -2.216 HN61 A3A 25 A3A HN62 2HN6 H 0 0 N N N 3.236 1.452 4.432 -6.221 -0.420 -1.671 HN62 A3A 26 A3A H2P H2P H 0 1 N N N 7.036 2.390 -6.427 5.055 -5.250 -0.373 H2P A3A 27 A3A "H5'" 1H5* H 0 1 N N N 8.127 4.316 -2.371 3.013 -2.474 -0.803 "H5'" A3A 28 A3A "H5''" 2H5* H 0 0 N N N 9.421 3.158 -2.644 4.067 -1.464 -1.828 "H5''" A3A 29 A3A "H4'" H4* H 0 1 N N N 8.630 2.480 -0.580 2.118 -1.093 -3.382 "H4'" A3A 30 A3A "H3'" H3* H 0 1 N N N 8.313 0.662 -2.671 2.494 0.373 -1.074 "H3'" A3A 31 A3A H1 H1 H 0 1 N N N 8.065 -0.817 -0.917 1.209 0.697 -3.183 H1 A3A 32 A3A "H2'" 1H2* H 0 1 N N N 6.020 0.954 -3.038 1.335 -1.087 0.426 "H2'" A3A 33 A3A "H2''" 2H2* H 0 0 N N N 5.873 -0.161 -1.652 -0.002 -0.000 -0.004 "H2''" A3A 34 A3A "H1'" H1* H 0 1 N N N 4.910 2.435 -1.700 0.033 -2.787 -0.427 "H1'" A3A 35 A3A HO1 HO1 H 0 1 N N N -0.819 -0.472 -0.092 6.831 -3.521 -2.166 HO1 A3A 36 # 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 A3A C8A N9A SING Y N 1 A3A C8A N7A DOUB Y N 2 A3A C8A H8A SING N N 3 A3A N9A C4A SING Y N 4 A3A N9A "C1'" SING N N 5 A3A C4A C5A DOUB Y N 6 A3A C4A N3A SING Y N 7 A3A C5A N7A SING Y N 8 A3A C5A C6A SING Y N 9 A3A N3A C2A DOUB Y N 10 A3A C2A N1A SING Y N 11 A3A C2A H2A SING N N 12 A3A N1A C6A DOUB Y N 13 A3A C6A N6A SING N N 14 A3A N6A HN61 SING N N 15 A3A N6A HN62 SING N N 16 A3A P OP1 DOUB N N 17 A3A P OP2 SING N N 18 A3A P "O6'" SING N N 19 A3A P O1 SING N N 20 A3A OP2 H2P SING N N 21 A3A "O6'" "C5'" SING N N 22 A3A "C5'" "C4'" SING N N 23 A3A "C5'" "H5'" SING N N 24 A3A "C5'" "H5''" SING N N 25 A3A "C4'" "O5'" SING N N 26 A3A "C4'" "C3'" SING N N 27 A3A "C4'" "H4'" SING N N 28 A3A "O5'" "C1'" SING N N 29 A3A "C3'" "O3'" SING N N 30 A3A "C3'" "C2'" SING N N 31 A3A "C3'" "H3'" SING N N 32 A3A "O3'" H1 SING N N 33 A3A "C2'" "C1'" SING N N 34 A3A "C2'" "H2'" SING N N 35 A3A "C2'" "H2''" SING N N 36 A3A "C1'" "H1'" SING N N 37 A3A O1 HO1 SING N N 38 # 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 A3A SMILES ACDLabs 10.04 "O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O" A3A SMILES_CANONICAL CACTVS 3.341 "Nc1ncnc2n(cnc12)[C@@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3" A3A SMILES CACTVS 3.341 "Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3" A3A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N" A3A SMILES "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)N" A3A InChI InChI 1.03 "InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7-/m0/s1" A3A InChIKey InChI 1.03 KHWCHTKSEGGWEX-XVMARJQXSA-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 A3A "SYSTEMATIC NAME" ACDLabs 10.04 ;2'-deoxy-5'-adenylic acid ; A3A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methyl 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 A3A "Create component" 2004-01-13 RCSB A3A "Modify descriptor" 2011-06-04 RCSB #