data_HRX # _chem_comp.id HRX _chem_comp.name "[1-hydroxy-3-(pyridin-3-yl)propane-1,1-diyl]bis(phosphonic acid)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H13 N O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-10 _chem_comp.pdbx_modified_date 2015-04-10 _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 297.139 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HRX _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 4RXC _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 HRX O17 O17 O 0 1 N N N 32.391 -1.012 14.070 -1.856 -2.826 0.068 O17 HRX 1 HRX P14 P14 P 0 1 N N N 33.673 -0.446 13.490 -2.202 -1.306 -0.334 P14 HRX 2 HRX O16 O16 O 0 1 N N N 34.790 -1.468 13.562 -2.095 -1.148 -1.802 O16 HRX 3 HRX O15 O15 O 0 1 N N N 34.005 0.934 13.980 -3.701 -0.954 0.136 O15 HRX 4 HRX C8 C8 C 0 1 N N N 33.279 -0.187 11.721 -1.027 -0.178 0.486 C8 HRX 5 HRX P9 P9 P 0 1 N N N 34.791 0.199 10.787 -1.418 1.543 0.030 P9 HRX 6 HRX O11 O11 O 0 1 N N N 35.437 1.271 11.629 -1.303 1.715 -1.567 O11 HRX 7 HRX O12 O12 O 0 1 N N N 34.286 0.656 9.413 -2.796 1.867 0.462 O12 HRX 8 HRX O10 O10 O 0 1 N N N 35.550 -1.093 10.725 -0.381 2.539 0.754 O10 HRX 9 HRX O13 O13 O 0 1 N N N 32.673 -1.379 11.230 -1.130 -0.331 1.903 O13 HRX 10 HRX C7 C7 C 0 1 N N N 32.306 0.957 11.433 0.397 -0.513 0.039 C7 HRX 11 HRX C9 C9 C 0 1 N N N 31.001 0.901 12.209 1.383 0.433 0.727 C9 HRX 12 HRX C6 C6 C 0 1 Y N N 29.810 1.554 11.528 2.786 0.104 0.287 C6 HRX 13 HRX C5 C5 C 0 1 Y N N 29.060 2.506 12.228 3.335 0.720 -0.827 C5 HRX 14 HRX C2 C2 C 0 1 Y N N 27.949 3.084 11.631 4.630 0.386 -1.195 C2 HRX 15 HRX C3 C3 C 0 1 Y N N 27.623 2.707 10.330 5.325 -0.543 -0.444 C3 HRX 16 HRX N4 N4 N 0 1 Y N N 28.357 1.790 9.667 4.771 -1.110 0.610 N4 HRX 17 HRX C1 C1 C 0 1 Y N N 29.426 1.196 10.235 3.544 -0.812 0.992 C1 HRX 18 HRX H1 H1 H 0 1 N N N 32.543 -1.902 14.366 -2.443 -3.482 -0.333 H1 HRX 19 HRX H2 H2 H 0 1 N N N 34.908 0.957 14.275 -3.844 -1.036 1.089 H2 HRX 20 HRX H3 H3 H 0 1 N N N 35.429 2.094 11.155 -0.424 1.519 -1.921 H3 HRX 21 HRX H4 H4 H 0 1 N N N 35.581 -1.400 9.826 -0.530 3.474 0.556 H4 HRX 22 HRX H5 H5 H 0 1 N N N 31.886 -1.564 11.729 -0.935 -1.224 2.217 H5 HRX 23 HRX H6 H6 H 0 1 N N N 32.809 1.903 11.680 0.631 -1.542 0.311 H6 HRX 24 HRX H7 H7 H 0 1 N N N 32.066 0.939 10.360 0.476 -0.396 -1.042 H7 HRX 25 HRX H8 H8 H 0 1 N N N 30.755 -0.157 12.383 1.149 1.463 0.454 H8 HRX 26 HRX H9 H9 H 0 1 N N N 31.158 1.404 13.174 1.305 0.317 1.808 H9 HRX 27 HRX H10 H10 H 0 1 N N N 29.345 2.790 13.230 2.768 1.442 -1.395 H10 HRX 28 HRX H11 H11 H 0 1 N N N 27.351 3.809 12.162 5.089 0.846 -2.057 H11 HRX 29 HRX H12 H12 H 0 1 N N N 26.769 3.156 9.845 6.334 -0.808 -0.724 H12 HRX 30 HRX H13 H13 H 0 1 N N N 29.982 0.447 9.692 3.123 -1.297 1.860 H13 HRX 31 # 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 HRX O12 P9 DOUB N N 1 HRX N4 C1 DOUB Y N 2 HRX N4 C3 SING Y N 3 HRX C1 C6 SING Y N 4 HRX C3 C2 DOUB Y N 5 HRX O10 P9 SING N N 6 HRX P9 O11 SING N N 7 HRX P9 C8 SING N N 8 HRX O13 C8 SING N N 9 HRX C7 C8 SING N N 10 HRX C7 C9 SING N N 11 HRX C6 C9 SING N N 12 HRX C6 C5 DOUB Y N 13 HRX C2 C5 SING Y N 14 HRX C8 P14 SING N N 15 HRX P14 O16 DOUB N N 16 HRX P14 O15 SING N N 17 HRX P14 O17 SING N N 18 HRX O17 H1 SING N N 19 HRX O15 H2 SING N N 20 HRX O11 H3 SING N N 21 HRX O10 H4 SING N N 22 HRX O13 H5 SING N N 23 HRX C7 H6 SING N N 24 HRX C7 H7 SING N N 25 HRX C9 H8 SING N N 26 HRX C9 H9 SING N N 27 HRX C5 H10 SING N N 28 HRX C2 H11 SING N N 29 HRX C3 H12 SING N N 30 HRX C1 H13 SING N N 31 # 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 HRX SMILES ACDLabs 12.01 "O=P(O)(O)C(O)(CCc1cccnc1)P(=O)(O)O" HRX InChI InChI 1.03 "InChI=1S/C8H13NO7P2/c10-8(17(11,12)13,18(14,15)16)4-3-7-2-1-5-9-6-7/h1-2,5-6,10H,3-4H2,(H2,11,12,13)(H2,14,15,16)" HRX InChIKey InChI 1.03 ILROXFQHACCDLA-UHFFFAOYSA-N HRX SMILES_CANONICAL CACTVS 3.385 "OC(CCc1cccnc1)([P](O)(O)=O)[P](O)(O)=O" HRX SMILES CACTVS 3.385 "OC(CCc1cccnc1)([P](O)(O)=O)[P](O)(O)=O" HRX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cnc1)CCC(O)(P(=O)(O)O)P(=O)(O)O" HRX SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cnc1)CCC(O)(P(=O)(O)O)P(=O)(O)O" # 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 HRX "SYSTEMATIC NAME" ACDLabs 12.01 "[1-hydroxy-3-(pyridin-3-yl)propane-1,1-diyl]bis(phosphonic acid)" HRX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1-oxidanyl-1-phosphono-3-pyridin-3-yl-propyl)phosphonic 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 HRX "Create component" 2014-12-10 RCSB HRX "Initial release" 2015-04-15 RCSB #