data_1DA # _chem_comp.id 1DA _chem_comp.name 1-DEAZA-ADENOSINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-10-08 _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 266.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1DA _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 1ADD _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 1DA "O5'" O5* O 0 1 N N N 8.622 20.519 35.375 -2.219 1.005 -4.305 "O5'" 1DA 1 1DA "C5'" C5* C 0 1 N N N 9.276 20.015 36.543 -1.230 -0.019 -4.187 "C5'" 1DA 2 1DA "C4'" C4* C 0 1 N N R 8.393 19.039 37.313 -0.216 0.372 -3.110 "C4'" 1DA 3 1DA "O4'" O4* O 0 1 N N N 7.228 19.713 37.809 -0.869 0.506 -1.829 "O4'" 1DA 4 1DA "C3'" C3* C 0 1 N N S 7.863 17.888 36.454 0.820 -0.755 -2.908 "C3'" 1DA 5 1DA "O3'" O3* O 0 1 N N N 8.756 16.771 36.372 2.018 -0.470 -3.633 "O3'" 1DA 6 1DA "C2'" C2* C 0 1 N N R 6.554 17.523 37.131 1.092 -0.748 -1.386 "C2'" 1DA 7 1DA "O2'" O2* O 0 1 N N N 6.929 16.611 38.151 2.467 -0.461 -1.124 "O2'" 1DA 8 1DA "C1'" C1* C 0 1 N N R 6.142 18.785 37.889 0.184 0.380 -0.850 "C1'" 1DA 9 1DA N9 N9 N 0 1 Y N N 4.920 19.274 37.394 -0.372 0.012 0.453 N9 1DA 10 1DA C8 C8 C 0 1 Y N N 4.543 19.389 36.108 -1.529 -0.674 0.671 C8 1DA 11 1DA N7 N7 N 0 1 Y N N 3.280 19.829 36.006 -1.721 -0.827 1.948 N7 1DA 12 1DA C5 C5 C 0 1 Y N N 2.834 19.904 37.288 -0.699 -0.255 2.632 C5 1DA 13 1DA C6 C6 C 0 1 Y N N 1.620 20.246 37.816 -0.399 -0.115 3.998 C6 1DA 14 1DA N6 N6 N 0 1 N N N 0.568 20.523 37.041 -1.240 -0.640 4.973 N6 1DA 15 1DA C1 C1 C 0 1 Y N N 1.502 20.295 39.187 0.766 0.559 4.345 C1 1DA 16 1DA C2 C2 C 0 1 Y N N 2.586 20.004 40.005 1.579 1.068 3.349 C2 1DA 17 1DA N3 N3 N 0 1 Y N N 3.749 19.675 39.465 1.274 0.928 2.074 N3 1DA 18 1DA C4 C4 C 0 1 Y N N 3.857 19.626 38.129 0.176 0.295 1.685 C4 1DA 19 1DA "HO5'" *HO5 H 0 0 N N N 9.172 21.127 34.895 -2.837 0.720 -4.992 "HO5'" 1DA 20 1DA "H5'1" 1H5* H 0 0 N N N 10.261 19.557 36.290 -0.718 -0.141 -5.141 "H5'1" 1DA 21 1DA "H5'2" 2H5* H 0 0 N N N 9.630 20.844 37.198 -1.710 -0.957 -3.909 "H5'2" 1DA 22 1DA "H4'" H4* H 0 1 N N N 9.044 18.636 38.123 0.283 1.302 -3.381 "H4'" 1DA 23 1DA "H3'" H3* H 0 1 N N N 7.742 18.189 35.387 0.406 -1.714 -3.219 "H3'" 1DA 24 1DA "HO3'" *HO3 H 0 0 N N N 8.427 16.056 35.838 1.775 -0.426 -4.568 "HO3'" 1DA 25 1DA "H2'" H2* H 0 1 N N N 5.775 17.138 36.432 0.811 -1.704 -0.943 "H2'" 1DA 26 1DA "HO2'" *HO2 H 0 0 N N N 6.109 16.382 38.574 2.983 -1.168 -1.534 "HO2'" 1DA 27 1DA "H1'" H1* H 0 1 N N N 5.951 18.581 38.968 0.744 1.313 -0.772 "H1'" 1DA 28 1DA H8 H8 H 0 1 N N N 5.188 19.152 35.245 -2.188 -1.037 -0.103 H8 1DA 29 1DA HN61 1HN6 H 0 0 N N N -0.337 20.778 37.434 -1.018 -0.538 5.911 HN61 1DA 30 1DA HN62 2HN6 H 0 0 N N N 0.424 19.730 36.415 -2.052 -1.104 4.715 HN62 1DA 31 1DA H1 H1 H 0 1 N N N 0.531 20.569 39.633 1.033 0.684 5.384 H1 1DA 32 1DA H2 H2 H 0 1 N N N 2.522 20.034 41.105 2.483 1.591 3.622 H2 1DA 33 # 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 1DA "O5'" "C5'" SING N N 1 1DA "O5'" "HO5'" SING N N 2 1DA "C5'" "C4'" SING N N 3 1DA "C5'" "H5'1" SING N N 4 1DA "C5'" "H5'2" SING N N 5 1DA "C4'" "O4'" SING N N 6 1DA "C4'" "C3'" SING N N 7 1DA "C4'" "H4'" SING N N 8 1DA "O4'" "C1'" SING N N 9 1DA "C3'" "O3'" SING N N 10 1DA "C3'" "C2'" SING N N 11 1DA "C3'" "H3'" SING N N 12 1DA "O3'" "HO3'" SING N N 13 1DA "C2'" "O2'" SING N N 14 1DA "C2'" "C1'" SING N N 15 1DA "C2'" "H2'" SING N N 16 1DA "O2'" "HO2'" SING N N 17 1DA "C1'" N9 SING N N 18 1DA "C1'" "H1'" SING N N 19 1DA N9 C8 SING Y N 20 1DA N9 C4 SING Y N 21 1DA C8 N7 DOUB Y N 22 1DA C8 H8 SING N N 23 1DA N7 C5 SING Y N 24 1DA C5 C6 SING Y N 25 1DA C5 C4 DOUB Y N 26 1DA C6 N6 SING N N 27 1DA C6 C1 DOUB Y N 28 1DA N6 HN61 SING N N 29 1DA N6 HN62 SING N N 30 1DA C1 C2 SING Y N 31 1DA C1 H1 SING N N 32 1DA C2 N3 DOUB Y N 33 1DA C2 H2 SING N N 34 1DA N3 C4 SING Y N 35 # 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 1DA SMILES ACDLabs 10.04 "n2c1c(N)ccnc1n(c2)C3OC(C(O)C3O)CO" 1DA SMILES_CANONICAL CACTVS 3.341 "Nc1ccnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O" 1DA SMILES CACTVS 3.341 "Nc1ccnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O" 1DA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cnc2c(c1N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O" 1DA SMILES "OpenEye OEToolkits" 1.5.0 "c1cnc2c(c1N)ncn2C3C(C(C(O3)CO)O)O" 1DA InChI InChI 1.03 "InChI=1S/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1" 1DA InChIKey InChI 1.03 NVUDDRWKCUAERS-PNHWDRBUSA-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 1DA "SYSTEMATIC NAME" ACDLabs 10.04 "3-beta-D-ribofuranosyl-3H-imidazo[4,5-b]pyridin-7-amine" 1DA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4S,5R)-2-(7-aminoimidazo[5,4-b]pyridin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1DA "Create component" 1999-10-08 RCSB 1DA "Modify descriptor" 2011-06-04 RCSB #