data_2HE # _chem_comp.id 2HE _chem_comp.name "(2-hydroxyethyl)phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C2 H7 O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-23 _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 126.048 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2HE _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 3GBF _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 2HE O3 O3 O 0 1 N N N 17.339 30.684 31.100 -1.948 -1.027 0.544 O3 2HE 1 2HE P P P 0 1 N N N 17.111 29.678 29.998 -0.833 -0.019 -0.034 P 2HE 2 2HE O1 O1 O 0 1 N N N 16.057 30.137 29.000 -0.936 0.037 -1.509 O1 2HE 3 2HE O2 O2 O 0 1 N N N 18.447 29.165 29.432 -1.071 1.451 0.577 O2 2HE 4 2HE CA CA C 0 1 N N N 16.306 28.270 30.820 0.825 -0.613 0.438 CA 2HE 5 2HE CB CB C 0 1 N N N 17.239 27.605 31.835 1.888 0.273 -0.215 CB 2HE 6 2HE O4 O4 O 0 1 N N N 18.180 26.748 31.173 3.188 -0.192 0.155 O4 2HE 7 2HE HO3 HO3 H 0 1 N N N 17.387 30.234 31.935 -2.857 -0.772 0.331 HO3 2HE 8 2HE HO2 HO2 H 0 1 N N N 18.373 29.059 28.491 -1.018 1.490 1.542 HO2 2HE 9 2HE HA HA H 0 1 N N N 15.410 28.631 31.346 0.931 -0.570 1.521 HA 2HE 10 2HE HAA HAA H 0 1 N N N 16.042 27.527 30.054 0.952 -1.641 0.100 HAA 2HE 11 2HE HB HB H 0 1 N N N 17.787 28.385 32.384 1.781 0.230 -1.299 HB 2HE 12 2HE HBA HBA H 0 1 N N N 16.636 27.000 32.528 1.761 1.302 0.123 HBA 2HE 13 2HE HO4 HO4 H 0 1 N N N 17.873 26.559 30.294 3.912 0.324 -0.224 HO4 2HE 14 # 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 2HE P O3 SING N N 1 2HE O3 HO3 SING N N 2 2HE O1 P DOUB N N 3 2HE O2 P SING N N 4 2HE P CA SING N N 5 2HE O2 HO2 SING N N 6 2HE CA CB SING N N 7 2HE CA HA SING N N 8 2HE CA HAA SING N N 9 2HE O4 CB SING N N 10 2HE CB HB SING N N 11 2HE CB HBA SING N N 12 2HE O4 HO4 SING N N 13 # 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 2HE SMILES ACDLabs 10.04 "O=P(O)(O)CCO" 2HE SMILES_CANONICAL CACTVS 3.341 "OCC[P](O)(O)=O" 2HE SMILES CACTVS 3.341 "OCC[P](O)(O)=O" 2HE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CP(=O)(O)O)O" 2HE SMILES "OpenEye OEToolkits" 1.5.0 "C(CP(=O)(O)O)O" 2HE InChI InChI 1.03 "InChI=1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)" 2HE InChIKey InChI 1.03 SEHJHHHUIGULEI-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 2HE "SYSTEMATIC NAME" ACDLabs 10.04 "(2-hydroxyethyl)phosphonic acid" 2HE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-hydroxyethylphosphonic 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 2HE "Create component" 2009-02-23 RCSB 2HE "Modify descriptor" 2011-06-04 RCSB #