data_PAH
# 
_chem_comp.id                                    PAH 
_chem_comp.name                                  "PHOSPHONOACETOHYDROXAMIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H6 N O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        155.047 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PAH 
_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        1EBG 
_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 
PAH C1   C1   C 0 1 N N N 46.275 -7.004 23.462 -0.293 -1.152 -0.017 C1   PAH 1  
PAH C2   C2   C 0 1 N N N 47.335 -7.361 24.442 -0.411 -0.427 1.298  C2   PAH 2  
PAH N3   N3   N 0 1 N N N 46.976 -7.764 25.649 0.672  -0.274 2.083  N3   PAH 3  
PAH O3   O3   O 0 1 N N N 47.852 -7.595 26.678 0.561  0.406  3.320  O3   PAH 4  
PAH O2   O2   O 0 1 N N N 48.571 -7.291 24.085 -1.483 0.018  1.650  O2   PAH 5  
PAH O1P  O1P  O 0 1 N N N 44.914 -9.273 22.820 1.399  0.704  -1.018 O1P  PAH 6  
PAH O2P  O2P  O 0 1 N N N 47.258 -9.105 22.011 0.240  -0.732 -2.739 O2P  PAH 7  
PAH O3P  O3P  O 0 1 N N N 45.419 -7.672 20.980 -1.050 1.148  -1.433 O3P  PAH 8  
PAH P    P    P 0 1 N N N 45.956 -8.294 22.305 0.114  0.041  -1.334 P    PAH 9  
PAH H11  1H1  H 0 1 N N N 45.338 -6.692 23.981 0.495  -1.901 0.050  H11  PAH 10 
PAH H12  2H1  H 0 1 N N N 46.518 -6.049 22.939 -1.239 -1.640 -0.250 H12  PAH 11 
PAH HN3  HN3  H 0 1 N N N 46.058 -8.189 25.781 1.529  -0.631 1.801  HN3  PAH 12 
PAH HO3  HO3  H 0 1 N N N 47.594 -7.884 27.545 1.441  0.404  3.720  HO3  PAH 13 
PAH HOP2 2HOP H 0 0 N N N 47.086 -9.800 21.387 0.456  -0.066 -3.407 HOP2 PAH 14 
PAH HOP3 3HOP H 0 0 N N N 45.247 -8.367 20.356 -1.868 0.675  -1.640 HOP3 PAH 15 
# 
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 
PAH C1  C2   SING N N 1  
PAH C1  P    SING N N 2  
PAH C1  H11  SING N N 3  
PAH C1  H12  SING N N 4  
PAH C2  N3   SING N N 5  
PAH C2  O2   DOUB N N 6  
PAH N3  O3   SING N N 7  
PAH N3  HN3  SING N N 8  
PAH O3  HO3  SING N N 9  
PAH O1P P    DOUB N N 10 
PAH O2P P    SING N N 11 
PAH O2P HOP2 SING N N 12 
PAH O3P P    SING N N 13 
PAH O3P HOP3 SING N N 14 
# 
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 
PAH SMILES           ACDLabs              10.04 O=C(NO)CP(=O)(O)O                                                       
PAH InChI            InChI                1.02b InChI=1/C2H6NO5P/c4-2(3-5)1-9(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)/f/h3,6-7H 
PAH InChIKey         InChI                1.02b LDKRAXXVBWHMRH-UXQYJXSCCS                                               
PAH SMILES_CANONICAL CACTVS               3.341 ONC(=O)C[P](O)(O)=O                                                     
PAH SMILES           CACTVS               3.341 ONC(=O)C[P](O)(O)=O                                                     
PAH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C(=O)NO)P(=O)(O)O                                                     
PAH SMILES           "OpenEye OEToolkits" 1.5.0 C(C(=O)NO)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 
PAH "SYSTEMATIC NAME" ACDLabs              10.04 "[2-(hydroxyamino)-2-oxoethyl]phosphonic acid"  
PAH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[2-(hydroxyamino)-2-oxo-ethyl]phosphonic acid" 
# 
