data_HDX # _chem_comp.id HDX _chem_comp.name "({3-hydroxy-2-oxo-4-[2-(phosphonooxy)ethyl]pyridin-1(2H)-yl}methyl)phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H13 N O9 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-24 _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 329.138 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HDX _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 3OHI _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 HDX OAA OAA O 0 1 N N N 12.238 0.302 18.704 -2.555 1.876 1.158 OAA HDX 1 HDX OAB OAB O 0 1 N N N 16.491 -0.261 15.838 -3.820 -0.883 1.732 OAB HDX 2 HDX OAC OAC O 0 1 N N N 12.830 6.869 12.740 4.771 -0.830 1.777 OAC HDX 3 HDX OAD OAD O 0 1 N N N 10.161 1.633 17.572 0.113 2.364 1.185 OAD HDX 4 HDX OAE OAE O 0 1 N N N 16.836 1.943 16.998 -3.524 -2.154 -0.428 OAE HDX 5 HDX OAF OAF O 0 1 N N N 17.341 -0.238 18.195 -5.853 -1.360 0.135 OAF HDX 6 HDX OAG OAG O 0 1 N N N 10.832 5.923 11.443 6.415 -0.180 -0.169 OAG HDX 7 HDX OAH OAH O 0 1 N N N 10.435 7.164 13.585 4.688 -1.997 -0.459 OAH HDX 8 HDX CAI CAI C 0 1 N N N 13.021 2.543 15.450 -0.424 0.429 -1.851 CAI HDX 9 HDX CAJ CAJ C 0 1 N N N 14.041 1.827 16.080 -1.760 0.233 -1.785 CAJ HDX 10 HDX CAK CAK C 0 1 N N N 11.094 4.762 14.980 2.443 0.172 -0.305 CAK HDX 11 HDX CAL CAL C 0 1 N N N 10.647 3.306 15.206 1.719 1.377 -0.911 CAL HDX 12 HDX CAM CAM C 0 1 N N N 14.841 0.315 17.836 -3.932 0.505 -0.703 CAM HDX 13 HDX OAN OAN O 0 1 N N N 11.588 4.953 13.637 3.855 0.384 -0.368 OAN HDX 14 HDX CAO CAO C 0 1 N N N 12.463 0.998 17.679 -1.890 1.434 0.234 CAO HDX 15 HDX CAP CAP C 0 1 N N N 11.711 2.497 15.932 0.230 1.154 -0.844 CAP HDX 16 HDX CAQ CAQ C 0 1 N N N 11.427 1.712 17.056 -0.498 1.656 0.197 CAQ HDX 17 HDX NAR NAR N 0 1 N N N 13.791 1.071 17.165 -2.486 0.732 -0.749 NAR HDX 18 HDX PAS PAS P 0 1 N N N 16.492 0.486 17.153 -4.276 -1.043 0.197 PAS HDX 19 HDX PAT PAT P 0 1 N N N 11.410 6.330 12.785 4.927 -0.685 0.181 PAT HDX 20 HDX HOAD HOAD H 0 0 N N N 10.165 1.068 18.336 -0.489 2.676 1.875 HOAD HDX 21 HDX HAI HAI H 0 1 N N N 13.248 3.140 14.579 0.141 0.023 -2.678 HAI HDX 22 HDX HAJ HAJ H 0 1 N N N 15.047 1.881 15.690 -2.257 -0.326 -2.564 HAJ HDX 23 HDX HAK HAK H 0 1 N N N 10.234 5.428 15.142 2.140 0.051 0.735 HAK HDX 24 HDX HAKA HAKA H 0 0 N N N 11.896 5.003 15.693 2.185 -0.726 -0.866 HAKA HDX 25 HDX HAL HAL H 0 1 N N N 9.730 3.308 15.813 1.977 2.275 -0.350 HAL HDX 26 HDX HALA HALA H 0 0 N N N 10.455 2.840 14.228 2.023 1.498 -1.951 HALA HDX 27 HDX HAM HAM H 0 1 N N N 14.880 0.662 18.879 -4.414 1.338 -0.191 HAM HDX 28 HDX HAMA HAMA H 0 0 N N N 14.569 -0.749 17.775 -4.321 0.430 -1.719 HAMA HDX 29 HDX H10 H10 H 0 1 N N N 16.713 0.337 15.134 -4.273 -0.172 2.205 H10 HDX 30 HDX H11 H11 H 0 1 N N N 12.879 7.675 13.241 4.914 -0.006 2.263 H11 HDX 31 HDX H12 H12 H 0 1 N N N 17.960 0.372 18.579 -6.109 -2.172 0.594 H12 HDX 32 HDX H13 H13 H 0 1 N N N 9.953 6.274 11.357 7.114 -0.776 0.133 H13 HDX 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 HDX OAA CAO DOUB N N 1 HDX OAB PAS SING N N 2 HDX OAC PAT SING N N 3 HDX OAD CAQ SING N N 4 HDX OAD HOAD SING N N 5 HDX OAE PAS DOUB N N 6 HDX OAF PAS SING N N 7 HDX OAG PAT SING N N 8 HDX OAH PAT DOUB N N 9 HDX CAI CAJ DOUB N N 10 HDX CAI CAP SING N N 11 HDX CAI HAI SING N N 12 HDX CAJ NAR SING N N 13 HDX CAJ HAJ SING N N 14 HDX CAK CAL SING N N 15 HDX CAK OAN SING N N 16 HDX CAK HAK SING N N 17 HDX CAK HAKA SING N N 18 HDX CAL CAP SING N N 19 HDX CAL HAL SING N N 20 HDX CAL HALA SING N N 21 HDX CAM NAR SING N N 22 HDX CAM PAS SING N N 23 HDX CAM HAM SING N N 24 HDX CAM HAMA SING N N 25 HDX OAN PAT SING N N 26 HDX CAO CAQ SING N N 27 HDX CAO NAR SING N N 28 HDX CAP CAQ DOUB N N 29 HDX OAB H10 SING N N 30 HDX OAC H11 SING N N 31 HDX OAF H12 SING N N 32 HDX OAG H13 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 HDX SMILES ACDLabs 12.01 "O=P(O)(O)OCCC=1C=CN(C(=O)C=1O)CP(=O)(O)O" HDX SMILES_CANONICAL CACTVS 3.370 "OC1=C(CCO[P](O)(O)=O)C=CN(C[P](O)(O)=O)C1=O" HDX SMILES CACTVS 3.370 "OC1=C(CCO[P](O)(O)=O)C=CN(C[P](O)(O)=O)C1=O" HDX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1=CN(C(=O)C(=C1CCOP(=O)(O)O)O)CP(=O)(O)O" HDX SMILES "OpenEye OEToolkits" 1.7.0 "C1=CN(C(=O)C(=C1CCOP(=O)(O)O)O)CP(=O)(O)O" HDX InChI InChI 1.03 "InChI=1S/C8H13NO9P2/c10-7-6(2-4-18-20(15,16)17)1-3-9(8(7)11)5-19(12,13)14/h1,3,10H,2,4-5H2,(H2,12,13,14)(H2,15,16,17)" HDX InChIKey InChI 1.03 RMAJJEZWSTVCSS-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 HDX "SYSTEMATIC NAME" ACDLabs 12.01 "({3-hydroxy-2-oxo-4-[2-(phosphonooxy)ethyl]pyridin-1(2H)-yl}methyl)phosphonic acid" HDX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[3-hydroxy-2-oxo-4-(2-phosphonooxyethyl)pyridin-1-yl]methylphosphonic 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 HDX "Create component" 2010-08-24 RCSB HDX "Modify descriptor" 2011-06-04 RCSB #