data_2PA # _chem_comp.id 2PA _chem_comp.name DIAMIDOPHOSPHATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "H5 N2 O2 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-29 _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 96.026 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2PA _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 3UBP _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 2PA N4 N4 N 0 1 N N N 27.562 71.795 73.915 1.059 -0.451 1.211 N4 2PA 1 2PA N5 N5 N 0 1 N N N 29.476 72.103 75.841 0.353 -0.806 -1.420 N5 2PA 2 2PA O1 O1 O 0 1 N N N 29.457 73.704 73.804 0.183 1.492 -0.250 O1 2PA 3 2PA P2 P2 P 0 1 N N N 29.187 72.220 74.192 0.010 0.042 -0.008 P2 2PA 4 2PA O3 O3 O 0 1 N N N 30.004 71.283 73.410 -1.508 -0.250 0.438 O3 2PA 5 2PA HN41 1HN4 H 0 0 N N N 27.386 71.866 72.912 0.836 -1.414 1.413 HN41 2PA 6 2PA HN42 2HN4 H 0 0 N N N 26.908 72.346 74.471 0.818 0.080 2.034 HN42 2PA 7 2PA HN51 1HN5 H 0 0 N N N 30.449 72.357 76.007 -0.295 -0.479 -2.120 HN51 2PA 8 2PA HN52 2HN5 H 0 0 N N N 29.236 71.186 76.220 1.272 -0.514 -1.718 HN52 2PA 9 2PA HO31 1HO3 H 0 0 N N N 30.910 71.520 73.564 -1.577 -1.203 0.585 HO31 2PA 10 # 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 2PA N4 P2 SING N N 1 2PA N4 HN41 SING N N 2 2PA N4 HN42 SING N N 3 2PA N5 P2 SING N N 4 2PA N5 HN51 SING N N 5 2PA N5 HN52 SING N N 6 2PA O1 P2 DOUB N N 7 2PA P2 O3 SING N N 8 2PA O3 HO31 SING N N 9 # 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 2PA SMILES ACDLabs 10.04 "O=P(O)(N)N" 2PA SMILES_CANONICAL CACTVS 3.341 "N[P](N)(O)=O" 2PA SMILES CACTVS 3.341 "N[P](N)(O)=O" 2PA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "NP(=O)(N)O" 2PA SMILES "OpenEye OEToolkits" 1.5.0 "NP(=O)(N)O" 2PA InChI InChI 1.03 "InChI=1S/H5N2O2P/c1-5(2,3)4/h(H5,1,2,3,4)" 2PA InChIKey InChI 1.03 ANCLJVISBRWUTR-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 2PA "SYSTEMATIC NAME" ACDLabs 10.04 "phosphorodiamidic acid" 2PA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "diaminophosphinic 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 2PA "Create component" 1999-07-29 RCSB 2PA "Modify descriptor" 2011-06-04 RCSB #