data_ADY # _chem_comp.id ADY _chem_comp.name "3'-OXO-ADENOSINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-02-13 _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 265.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ADY _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 1KY5 _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 ADY "O5'" O5* O 0 1 N N N 10.988 24.993 49.429 -4.447 2.195 -0.634 "O5'" ADY 1 ADY "C5'" C5* C 0 1 N N N 12.316 25.162 48.953 -4.154 1.080 0.210 "C5'" ADY 2 ADY "C4'" C4* C 0 1 N N R 12.673 23.770 48.476 -3.164 0.151 -0.496 "C4'" ADY 3 ADY "O4'" O4* O 0 1 N N N 11.864 23.368 47.329 -1.898 0.814 -0.649 "O4'" ADY 4 ADY "C3'" C3* C 0 1 N N N 14.032 23.280 48.140 -2.935 -1.092 0.342 "C3'" ADY 5 ADY "O3'" O3* O 0 1 N N N 14.964 23.333 48.969 -3.760 -1.893 0.712 "O3'" ADY 6 ADY "C2'" C2* C 0 1 N N S 13.983 22.554 46.813 -1.434 -1.111 0.613 "C2'" ADY 7 ADY "O2'" O2* O 0 1 N Y N 14.930 21.497 46.968 -0.916 -2.440 0.512 "O2'" ADY 8 ADY "C1'" C1* C 0 1 N N R 12.500 22.167 46.930 -0.883 -0.207 -0.518 "C1'" ADY 9 ADY N9 N9 N 0 1 Y N N 11.896 21.554 45.710 0.399 0.385 -0.130 N9 ADY 10 ADY C8 C8 C 0 1 Y N N 11.978 22.019 44.376 0.580 1.596 0.471 C8 ADY 11 ADY N7 N7 N 0 1 Y N N 11.347 21.275 43.489 1.848 1.806 0.673 N7 ADY 12 ADY C5 C5 C 0 1 Y N N 10.803 20.246 44.265 2.559 0.745 0.222 C5 ADY 13 ADY C6 C6 C 0 1 Y N N 9.998 19.083 43.953 3.926 0.423 0.166 C6 ADY 14 ADY N6 N6 N 0 1 N N N 9.601 18.776 42.725 4.880 1.294 0.663 N6 ADY 15 ADY N1 N1 N 0 1 Y N N 9.636 18.270 44.986 4.281 -0.740 -0.370 N1 ADY 16 ADY C2 C2 C 0 1 Y N N 10.030 18.562 46.250 3.378 -1.577 -0.846 C2 ADY 17 ADY N3 N3 N 0 1 Y N N 10.779 19.603 46.674 2.088 -1.315 -0.821 N3 ADY 18 ADY C4 C4 C 0 1 Y N N 11.134 20.408 45.632 1.639 -0.177 -0.305 C4 ADY 19 ADY "HO5'" *HO5 H 0 0 N N N 10.764 25.866 49.728 -5.072 2.754 -0.153 "HO5'" ADY 20 ADY "H5'1" 1H5* H 0 0 N N N 12.441 25.965 48.190 -5.073 0.535 0.426 "H5'1" ADY 21 ADY "H5'2" 2H5* H 0 0 N N N 13.026 25.600 49.691 -3.715 1.436 1.143 "H5'2" ADY 22 ADY "H4'" H4* H 0 1 N N N 12.491 23.318 49.479 -3.555 -0.129 -1.474 "H4'" ADY 23 ADY "H2'" H2* H 0 1 N N N 14.231 23.026 45.834 -1.211 -0.684 1.591 "H2'" ADY 24 ADY "HO2'" *HO2 H 0 0 N N N 14.899 21.041 46.135 -1.364 -2.966 1.188 "HO2'" ADY 25 ADY "H1'" H1* H 0 1 N N N 12.366 21.339 47.664 -0.781 -0.769 -1.446 "H1'" ADY 26 ADY H8 H8 H 0 1 N N N 12.511 22.924 44.041 -0.212 2.279 0.739 H8 ADY 27 ADY HN61 1HN6 H 0 0 N N N 9.034 17.957 42.505 5.820 1.059 0.623 HN61 ADY 28 ADY HN62 2HN6 H 0 0 N N N 10.435 18.732 42.139 4.608 2.142 1.048 HN62 ADY 29 ADY H2 H2 H 0 1 N N N 9.698 17.861 47.035 3.710 -2.512 -1.273 H2 ADY 30 # 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 ADY "O5'" "C5'" SING N N 1 ADY "O5'" "HO5'" SING N N 2 ADY "C5'" "C4'" SING N N 3 ADY "C5'" "H5'1" SING N N 4 ADY "C5'" "H5'2" SING N N 5 ADY "C4'" "O4'" SING N N 6 ADY "C4'" "C3'" SING N N 7 ADY "C4'" "H4'" SING N N 8 ADY "O4'" "C1'" SING N N 9 ADY "C3'" "O3'" DOUB N N 10 ADY "C3'" "C2'" SING N N 11 ADY "C2'" "O2'" SING N N 12 ADY "C2'" "C1'" SING N N 13 ADY "C2'" "H2'" SING N N 14 ADY "O2'" "HO2'" SING N N 15 ADY "C1'" N9 SING N N 16 ADY "C1'" "H1'" SING N N 17 ADY N9 C8 SING Y N 18 ADY N9 C4 SING Y N 19 ADY C8 N7 DOUB Y N 20 ADY C8 H8 SING N N 21 ADY N7 C5 SING Y N 22 ADY C5 C6 SING Y N 23 ADY C5 C4 DOUB Y N 24 ADY C6 N6 SING N N 25 ADY C6 N1 DOUB Y N 26 ADY N6 HN61 SING N N 27 ADY N6 HN62 SING N N 28 ADY N1 C2 SING Y N 29 ADY C2 N3 DOUB Y N 30 ADY C2 H2 SING N N 31 ADY N3 C4 SING Y N 32 # 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 ADY SMILES ACDLabs 10.04 "O=C3C(OC(n2cnc1c(ncnc12)N)C3O)CO" ADY SMILES_CANONICAL CACTVS 3.341 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)C(=O)[C@H]3O" ADY SMILES CACTVS 3.341 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO)C(=O)[CH]3O" ADY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C(=O)[C@H](O3)CO)O)N" ADY SMILES "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C3C(C(=O)C(O3)CO)O)N" ADY InChI InChI 1.03 "InChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,7,10,16,18H,1H2,(H2,11,12,13)/t4-,7-,10-/m1/s1" ADY InChIKey InChI 1.03 MIAZJCOESMXYNJ-XMRAEQSQSA-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 ADY "SYSTEMATIC NAME" ACDLabs 10.04 9-beta-D-erythro-pentofuranosyl-3-ulose-9H-purin-6-amine ADY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-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 ADY "Create component" 2002-02-13 RCSB ADY "Modify descriptor" 2011-06-04 RCSB #