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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/H5N2O2P/c1-5(2,3)4/h(H5,1,2,3,4)/f/h3H,1-2H2 
2PA InChIKey         InChI                1.02b ANCLJVISBRWUTR-CJEBVVDTCJ                            
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                                           
# 
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" 
# 
