data_HPO # _chem_comp.id HPO _chem_comp.name "2-OXOHEPTYLPHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H15 O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-01-31 _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 194.165 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HPO _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 1YNS _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 HPO C1 C1 C 0 1 N N N 36.354 12.820 -11.109 -0.067 0.019 6.236 C1 HPO 1 HPO C2 C2 C 0 1 N N N 37.410 12.359 -12.044 0.594 -0.049 4.858 C2 HPO 2 HPO C3 C3 C 0 1 N N N 37.666 10.998 -12.760 -0.478 0.045 3.772 C3 HPO 3 HPO C4 C4 C 0 1 N N N 38.252 9.912 -11.868 0.183 -0.024 2.394 C4 HPO 4 HPO C5 C5 C 0 1 N N N 38.499 8.652 -12.693 -0.889 0.071 1.308 C5 HPO 5 HPO C6 C6 C 0 1 N N N 39.834 8.367 -12.415 -0.237 0.002 -0.049 C6 HPO 6 HPO C7 C7 C 0 1 N N N 41.209 8.522 -12.969 -1.082 0.075 -1.295 C7 HPO 7 HPO O1 O1 O 0 1 N N N 39.857 7.379 -11.739 0.961 -0.110 -0.138 O1 HPO 8 HPO P1 P1 P 0 1 N N N 42.308 7.949 -12.502 -0.008 -0.033 -2.764 P1 HPO 9 HPO O2 O2 O 0 1 N N N 43.481 8.965 -12.630 0.728 -1.316 -2.742 O2 HPO 10 HPO O3 O3 O 0 1 N N N 42.676 6.781 -13.415 -0.910 0.044 -4.095 O3 HPO 11 HPO O4 O4 O 0 1 N N N 42.534 7.300 -10.908 1.040 1.188 -2.754 O4 HPO 12 HPO H11 1H1 H 0 1 N N N 36.378 12.075 -10.280 0.697 -0.048 7.010 H11 HPO 13 HPO H12 2H1 H 0 1 N N N 36.171 13.793 -10.597 -0.601 0.964 6.335 H12 HPO 14 HPO H13 3H1 H 0 1 N N N 35.401 12.611 -11.648 -0.768 -0.807 6.345 H13 HPO 15 HPO H21 1H2 H 0 1 N N N 38.363 12.568 -11.505 1.295 0.777 4.750 H21 HPO 16 HPO H22 2H2 H 0 1 N N N 37.386 13.104 -12.873 1.129 -0.994 4.759 H22 HPO 17 HPO H31 1H3 H 0 1 N N N 38.307 11.148 -13.660 -1.179 -0.781 3.880 H31 HPO 18 HPO H32 2H3 H 0 1 N N N 36.732 10.636 -13.248 -1.013 0.990 3.871 H32 HPO 19 HPO H41 1H4 H 0 1 N N N 37.616 9.712 -10.975 0.884 0.803 2.286 H41 HPO 20 HPO H42 2H4 H 0 1 N N N 39.171 10.254 -11.336 0.717 -0.968 2.295 H42 HPO 21 HPO H51 1H5 H 0 1 N N N 38.256 8.746 -13.777 -1.591 -0.756 1.416 H51 HPO 22 HPO H52 2H5 H 0 1 N N N 37.790 7.815 -12.494 -1.424 1.015 1.407 H52 HPO 23 HPO H71 1H7 H 0 1 N N N 41.414 9.618 -12.998 -1.792 -0.751 -1.301 H71 HPO 24 HPO H72 2H7 H 0 1 N N N 41.146 8.247 -14.048 -1.625 1.020 -1.311 H72 HPO 25 HPO HO3 HO3 H 0 1 N N N 43.464 6.370 -13.080 -0.305 -0.016 -4.847 HO3 HPO 26 HPO HO4 HO4 H 0 1 N N N 43.322 6.889 -10.573 0.519 2.003 -2.769 HO4 HPO 27 # 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 HPO C1 C2 SING N N 1 HPO C1 H11 SING N N 2 HPO C1 H12 SING N N 3 HPO C1 H13 SING N N 4 HPO C2 C3 SING N N 5 HPO C2 H21 SING N N 6 HPO C2 H22 SING N N 7 HPO C3 C4 SING N N 8 HPO C3 H31 SING N N 9 HPO C3 H32 SING N N 10 HPO C4 C5 SING N N 11 HPO C4 H41 SING N N 12 HPO C4 H42 SING N N 13 HPO C5 C6 SING N N 14 HPO C5 H51 SING N N 15 HPO C5 H52 SING N N 16 HPO C6 C7 SING N N 17 HPO C6 O1 DOUB N N 18 HPO C7 P1 SING N N 19 HPO C7 H71 SING N N 20 HPO C7 H72 SING N N 21 HPO P1 O2 DOUB N N 22 HPO P1 O3 SING N N 23 HPO P1 O4 SING N N 24 HPO O3 HO3 SING N N 25 HPO O4 HO4 SING N N 26 # 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 HPO SMILES ACDLabs 10.04 "O=C(CCCCC)CP(=O)(O)O" HPO SMILES_CANONICAL CACTVS 3.341 "CCCCCC(=O)C[P](O)(O)=O" HPO SMILES CACTVS 3.341 "CCCCCC(=O)C[P](O)(O)=O" HPO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCC(=O)CP(=O)(O)O" HPO SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCC(=O)CP(=O)(O)O" HPO InChI InChI 1.03 "InChI=1S/C7H15O4P/c1-2-3-4-5-7(8)6-12(9,10)11/h2-6H2,1H3,(H2,9,10,11)" HPO InChIKey InChI 1.03 ACMQFLCUSWMWKH-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 HPO "SYSTEMATIC NAME" ACDLabs 10.04 "(2-oxoheptyl)phosphonic acid" HPO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-oxoheptylphosphonic 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 HPO "Create component" 2005-01-31 RCSB HPO "Modify descriptor" 2011-06-04 RCSB #