data_8DA # _chem_comp.id 8DA _chem_comp.name 8-OXODEOXYADENOSINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-08-08 _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 269.257 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8DA _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 2A5C _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 8DA O19 O19 O 0 1 N N N 2.879 9.862 22.351 -3.476 -2.764 -0.625 O19 8DA 1 8DA "C5'" C5* C 0 1 N N N 1.574 10.107 21.832 -3.514 -1.720 0.350 "C5'" 8DA 2 8DA "C4'" C4* C 0 1 N N S 1.209 11.604 21.870 -2.961 -0.432 -0.261 "C4'" 8DA 3 8DA "C3'" C3* C 0 1 N N R -0.265 11.670 21.941 -3.107 0.741 0.734 "C3'" 8DA 4 8DA "O3'" O3* O 0 1 N N N -0.355 12.911 21.260 -4.266 1.519 0.428 "O3'" 8DA 5 8DA "O4'" O4* O 0 1 N N N 1.631 12.242 23.074 -1.538 -0.550 -0.488 "O4'" 8DA 6 8DA "C1'" C1* C 0 1 N N S 0.566 12.600 23.959 -1.054 0.808 -0.576 "C1'" 8DA 7 8DA "C2'" C2* C 0 1 N N N -0.706 12.165 23.285 -1.824 1.576 0.522 "C2'" 8DA 8 8DA N9 N9 N 0 1 N N N 0.711 12.126 25.364 0.387 0.854 -0.314 N9 8DA 9 8DA C4 C4 C 0 1 N N N 1.630 11.352 25.941 1.190 -0.235 -0.082 C4 8DA 10 8DA N3 N3 N 0 1 N N N 2.773 10.707 25.352 0.911 -1.511 0.049 N3 8DA 11 8DA C5 C5 C 0 1 N N N 1.353 11.209 27.389 2.524 0.260 0.001 C5 8DA 12 8DA N7 N7 N 0 1 N N N 0.222 11.922 27.641 2.432 1.652 -0.036 N7 8DA 13 8DA C8 C8 C 0 1 N N N -0.083 12.437 26.411 1.139 1.972 -0.263 C8 8DA 14 8DA O18 O18 O 0 1 N N N -1.121 13.186 26.247 0.715 3.104 -0.402 O18 8DA 15 8DA C6 C6 C 0 1 N N N 2.262 10.401 28.111 3.591 -0.583 0.112 C6 8DA 16 8DA N6 N6 N 0 1 N N N 2.049 10.230 29.443 4.874 -0.125 0.312 N6 8DA 17 8DA N1 N1 N 0 1 N N N 3.336 9.807 27.489 3.293 -1.937 0.004 N1 8DA 18 8DA C2 C2 C 0 1 N N N 3.574 9.973 26.162 1.985 -2.432 0.444 C2 8DA 19 8DA H19 H19 H 0 1 N N N 3.500 9.808 21.634 -3.833 -3.557 -0.200 H19 8DA 20 8DA "H5'1" 1H5* H 0 0 N N N 0.851 9.564 22.458 -2.908 -2.004 1.210 "H5'1" 8DA 21 8DA "H5'2" 2H5* H 0 0 N N N 1.541 9.764 20.788 -4.544 -1.558 0.669 "H5'2" 8DA 22 8DA "H4'" H4* H 0 1 N N N 1.676 12.086 20.998 -3.475 -0.204 -1.195 "H4'" 8DA 23 8DA "H3'" H3* H 0 1 N N N -0.777 10.742 21.646 -3.157 0.370 1.757 "H3'" 8DA 24 8DA H1 H1 H 0 1 N N N -0.375 13.619 21.893 -4.271 2.267 1.040 H1 8DA 25 8DA "H1'" H1* H 0 1 N N N 0.571 13.689 24.116 -1.274 1.227 -1.557 "H1'" 8DA 26 8DA "H2'1" 1H2* H 0 0 N N N -1.240 11.393 23.859 -1.239 1.617 1.441 "H2'1" 8DA 27 8DA "H2'2" 2H2* H 0 0 N N N -1.412 13.003 23.188 -2.074 2.581 0.181 "H2'2" 8DA 28 8DA HN7 HN7 H 0 1 N N N -0.264 12.040 28.507 3.164 2.278 0.082 HN7 8DA 29 8DA HN61 1HN6 H 0 0 N N N 1.515 10.998 29.796 5.044 0.827 0.379 HN61 8DA 30 8DA HN62 2HN6 H 0 0 N N N 2.928 10.188 29.919 5.607 -0.756 0.391 HN62 8DA 31 8DA HN1 HN1 H 0 1 N N N 4.146 10.163 27.954 3.950 -2.553 -0.357 HN1 8DA 32 8DA H21 1H2 H 0 1 N N N 4.498 10.569 26.169 1.985 -2.535 1.529 H21 8DA 33 8DA H22 2H2 H 0 1 N N N 3.559 8.958 25.738 1.804 -3.407 -0.007 H22 8DA 34 # 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 8DA O19 "C5'" SING N N 1 8DA O19 H19 SING N N 2 8DA "C5'" "C4'" SING N N 3 8DA "C5'" "H5'1" SING N N 4 8DA "C5'" "H5'2" SING N N 5 8DA "C4'" "C3'" SING N N 6 8DA "C4'" "O4'" SING N N 7 8DA "C4'" "H4'" SING N N 8 8DA "C3'" "O3'" SING N N 9 8DA "C3'" "C2'" SING N N 10 8DA "C3'" "H3'" SING N N 11 8DA "O3'" H1 SING N N 12 8DA "O4'" "C1'" SING N N 13 8DA "C1'" "C2'" SING N N 14 8DA "C1'" N9 SING N N 15 8DA "C1'" "H1'" SING N N 16 8DA "C2'" "H2'1" SING N N 17 8DA "C2'" "H2'2" SING N N 18 8DA N9 C4 SING N N 19 8DA N9 C8 SING N N 20 8DA C4 N3 DOUB N N 21 8DA C4 C5 SING N N 22 8DA N3 C2 SING N N 23 8DA C5 N7 SING N N 24 8DA C5 C6 DOUB N N 25 8DA N7 C8 SING N N 26 8DA N7 HN7 SING N N 27 8DA C8 O18 DOUB N N 28 8DA C6 N6 SING N N 29 8DA C6 N1 SING N N 30 8DA N6 HN61 SING N N 31 8DA N6 HN62 SING N N 32 8DA N1 C2 SING N N 33 8DA N1 HN1 SING N N 34 8DA C2 H21 SING N N 35 8DA C2 H22 SING N N 36 # 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 8DA SMILES ACDLabs 10.04 "O=C2NC1=C(N)NCN=C1N2C3OC(C(O)C3)CO" 8DA SMILES_CANONICAL CACTVS 3.341 "NC1=C2NC(=O)N([C@@H]3C[C@@H](O)[C@H](CO)O3)C2=NCN1" 8DA SMILES CACTVS 3.341 "NC1=C2NC(=O)N([CH]3C[CH](O)[CH](CO)O3)C2=NCN1" 8DA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H]([C@@H](O[C@@H]1N2C3=NCNC(=C3NC2=O)N)CO)O" 8DA SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(OC1N2C3=NCNC(=C3NC2=O)N)CO)O" 8DA InChI InChI 1.03 "InChI=1S/C10H15N5O4/c11-8-7-9(13-3-12-8)15(10(18)14-7)6-1-4(17)5(2-16)19-6/h4-6,12,16-17H,1-3,11H2,(H,14,18)/t4-,5+,6+/m1/s1" 8DA InChIKey InChI 1.03 KTCVXRUKSBTHOG-SRQIZXRXSA-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 8DA "SYSTEMATIC NAME" ACDLabs 10.04 "6-amino-9-(2-deoxy-beta-L-erythro-pentofuranosyl)-1,2,7,9-tetrahydro-8H-purin-8-one" 8DA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-amino-9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dihydro-1H-purin-8-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8DA "Create component" 2005-08-08 RCSB 8DA "Modify descriptor" 2011-06-04 RCSB #