data_H26 # _chem_comp.id H26 _chem_comp.name "{2-[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]ethyl}phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N4 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "9-(2-phosphonoethoxyethyl)hypoxanthine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-04 _chem_comp.pdbx_modified_date 2021-03-01 _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 288.197 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H26 _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 3GGC _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 H26 OAD OAD O 0 1 N N N 21.731 60.166 12.089 4.892 -1.644 -0.799 OAD H26 1 H26 PAT PAT P 0 1 N N N 20.688 60.334 13.170 5.192 -0.303 -0.250 PAT H26 2 H26 OAE OAE O 0 1 N N N 20.325 61.771 13.473 6.546 -0.369 0.618 OAE H26 3 H26 OAC OAC O 0 1 N N N 20.954 59.480 14.389 5.381 0.742 -1.461 OAC H26 4 H26 CAJ CAJ C 0 1 N N N 19.182 59.654 12.434 3.815 0.241 0.812 CAJ H26 5 H26 CAH CAH C 0 1 N N N 19.432 59.539 10.938 2.506 0.185 0.021 CAH H26 6 H26 OAN OAN O 0 1 N N N 18.797 58.361 10.448 1.427 0.611 0.854 OAN H26 7 H26 CAG CAG C 0 1 N N N 17.887 58.663 9.391 0.152 0.595 0.207 CAG H26 8 H26 CAI CAI C 0 1 N N N 18.602 58.571 8.045 -0.923 1.068 1.188 CAI H26 9 H26 N9 N9 N 0 1 Y N N 19.367 57.326 7.943 -2.229 1.052 0.525 N9 H26 10 H26 C8 C8 C 0 1 Y N N 20.619 57.144 8.390 -2.835 2.108 -0.088 C8 H26 11 H26 N7 N7 N 0 1 Y N N 21.009 55.875 8.124 -3.986 1.737 -0.570 N7 H26 12 H26 C4 C4 C 0 1 Y N N 18.950 56.176 7.390 -3.062 -0.027 0.403 C4 H26 13 H26 C5 C5 C 0 1 Y N N 19.985 55.257 7.504 -4.185 0.427 -0.294 C5 H26 14 H26 N3 N3 N 0 1 N N N 17.790 55.799 6.793 -2.999 -1.307 0.796 N3 H26 15 H26 C2 C2 C 0 1 N N N 17.645 54.552 6.319 -3.966 -2.142 0.537 C2 H26 16 H26 N1 N1 N 0 1 N N N 18.634 53.650 6.419 -5.082 -1.768 -0.139 N1 H26 17 H26 C6 C6 C 0 1 N N N 19.813 53.972 7.007 -5.229 -0.493 -0.563 C6 H26 18 H26 O6 O6 O 0 1 N N N 20.817 53.049 7.107 -6.227 -0.147 -1.172 O6 H26 19 H26 HOAE HOAE H 0 0 N N N 20.249 61.887 14.413 7.322 -0.652 0.115 HOAE H26 20 H26 HOAC HOAC H 0 0 N N N 21.010 58.567 14.131 5.581 1.644 -1.174 HOAC H26 21 H26 HAJ HAJ H 0 1 N N N 18.961 58.665 12.861 3.743 -0.416 1.679 HAJ H26 22 H26 HAJA HAJA H 0 0 N N N 18.318 60.304 12.638 3.994 1.263 1.145 HAJA H26 23 H26 HAH HAH H 0 1 N N N 19.019 60.421 10.426 2.578 0.842 -0.846 HAH H26 24 H26 HAHA HAHA H 0 0 N N N 20.514 59.483 10.747 2.327 -0.838 -0.312 HAHA H26 25 H26 HAG HAG H 0 1 N N N 17.055 57.944 9.411 0.175 1.261 -0.655 HAG H26 26 H26 HAGA HAGA H 0 0 N N N 17.501 59.684 9.527 -0.076 -0.418 -0.121 HAGA H26 27 H26 HAI HAI H 0 1 N N N 17.853 58.598 7.239 -0.945 0.402 2.051 HAI H26 28 H26 HAIA HAIA H 0 0 N N N 19.297 59.419 7.957 -0.695 2.082 1.517 HAIA H26 29 H26 H8 H8 H 0 1 N N N 21.221 57.892 8.884 -2.422 3.103 -0.163 H8 H26 30 H26 H2 H2 H 0 1 N N N 16.715 54.269 5.848 -3.875 -3.165 0.870 H2 H26 31 H26 HN1 HN1 H 0 1 N N N 18.500 52.728 6.055 -5.780 -2.418 -0.313 HN1 H26 32 # # 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 H26 OAD PAT DOUB N N 1 H26 PAT OAE SING N N 2 H26 PAT OAC SING N N 3 H26 PAT CAJ SING N N 4 H26 CAJ CAH SING N N 5 H26 CAH OAN SING N N 6 H26 OAN CAG SING N N 7 H26 CAG CAI SING N N 8 H26 CAI N9 SING N N 9 H26 N9 C8 SING Y N 10 H26 N9 C4 SING Y N 11 H26 C8 N7 DOUB Y N 12 H26 N7 C5 SING Y N 13 H26 C4 C5 DOUB Y N 14 H26 C4 N3 SING N N 15 H26 C5 C6 SING N N 16 H26 N3 C2 DOUB N N 17 H26 C2 N1 SING N N 18 H26 N1 C6 SING N N 19 H26 C6 O6 DOUB N N 20 H26 OAE HOAE SING N N 21 H26 OAC HOAC SING N N 22 H26 CAJ HAJ SING N N 23 H26 CAJ HAJA SING N N 24 H26 CAH HAH SING N N 25 H26 CAH HAHA SING N N 26 H26 CAG HAG SING N N 27 H26 CAG HAGA SING N N 28 H26 CAI HAI SING N N 29 H26 CAI HAIA SING N N 30 H26 C8 H8 SING N N 31 H26 C2 H2 SING N N 32 H26 N1 HN1 SING N N 33 # # 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 H26 SMILES ACDLabs 10.04 "O=P(O)(O)CCOCCn1c2N=CNC(=O)c2nc1" H26 SMILES_CANONICAL CACTVS 3.341 "O[P](O)(=O)CCOCCn1cnc2C(=O)NC=Nc12" H26 SMILES CACTVS 3.341 "O[P](O)(=O)CCOCCn1cnc2C(=O)NC=Nc12" H26 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1CCOCCP(=O)(O)O)N=CNC2=O" H26 SMILES "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1CCOCCP(=O)(O)O)N=CNC2=O" H26 InChI InChI 1.03 "InChI=1S/C9H13N4O5P/c14-9-7-8(10-5-11-9)13(6-12-7)1-2-18-3-4-19(15,16)17/h5-6H,1-4H2,(H,10,11,14)(H2,15,16,17)" H26 InChIKey InChI 1.03 ARUATFPHVPUVFJ-UHFFFAOYSA-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 H26 "SYSTEMATIC NAME" ACDLabs 10.04 "{2-[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]ethyl}phosphonic acid" H26 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-(6-oxo-1H-purin-9-yl)ethoxy]ethylphosphonic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H26 "Create component" 2009-03-04 PDBJ H26 "Modify aromatic_flag" 2011-06-04 RCSB H26 "Modify descriptor" 2011-06-04 RCSB H26 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id H26 _pdbx_chem_comp_synonyms.name "9-(2-phosphonoethoxyethyl)hypoxanthine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##