data_PGH
# 
_chem_comp.id                                    PGH 
_chem_comp.name                                  "PHOSPHOGLYCOLOHYDROXAMIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H6 N O6 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                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         PGC 
_chem_comp.formula_weight                        171.046 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PGH 
_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        1TPH 
_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 
PGH C1   C1   C 0 1 N N N 23.498 29.857 19.630 -0.148 0.007  1.936  C1   PGH 1  
PGH C2   C2   C 0 1 N N N 24.720 30.747 19.801 0.419  -0.056 0.542  C2   PGH 2  
PGH N2   N2   N 0 1 N N N 23.266 29.573 18.370 0.673  -0.059 3.003  N2   PGH 3  
PGH O2   O2   O 0 1 N N N 22.233 28.728 18.052 0.139  0.001  4.313  O2   PGH 4  
PGH O1   O1   O 0 1 N N N 22.892 29.540 20.658 -1.344 0.120  2.099  O1   PGH 5  
PGH O1P  O1P  O 0 1 N N N 24.510 31.619 20.879 -0.642 0.034  -0.409 O1P  PGH 6  
PGH O2P  O2P  O 0 1 N N N 26.829 31.941 22.116 0.757  -1.323 -2.011 O2P  PGH 7  
PGH O3P  O3P  O 0 1 N N N 26.466 33.425 19.732 -1.113 0.056  -2.995 O3P  PGH 8  
PGH O4P  O4P  O 0 1 N N N 25.164 33.865 22.202 1.064  1.181  -2.046 O4P  PGH 9  
PGH P    P    P 0 1 N N N 25.774 32.811 21.115 0.032  -0.041 -1.868 P    PGH 10 
PGH H21  1H2  H 0 1 N N N 25.660 30.157 19.910 1.112  0.771  0.393  H21  PGH 11 
PGH H22  2H2  H 0 1 N N N 24.982 31.289 18.863 0.947  -1.000 0.408  H22  PGH 12 
PGH HN   HN   H 0 1 N N N 23.867 29.994 17.662 1.630  -0.149 2.872  HN   PGH 13 
PGH HO2  HO2  H 0 1 N N N 22.065 28.522 17.139 0.887  -0.063 4.922  HO2  PGH 14 
PGH HOP3 3HOP H 0 0 N N N 27.150 34.070 19.859 -0.667 0.007  -3.852 HOP3 PGH 15 
PGH HOP4 4HOP H 0 0 N N N 25.848 34.510 22.329 0.553  1.996  -1.946 HOP4 PGH 16 
# 
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 
PGH C1  C2   SING N N 1  
PGH C1  N2   SING N N 2  
PGH C1  O1   DOUB N N 3  
PGH C2  O1P  SING N N 4  
PGH C2  H21  SING N N 5  
PGH C2  H22  SING N N 6  
PGH N2  O2   SING N N 7  
PGH N2  HN   SING N N 8  
PGH O2  HO2  SING N N 9  
PGH O1P P    SING N N 10 
PGH O2P P    DOUB N N 11 
PGH O3P P    SING N N 12 
PGH O3P HOP3 SING N N 13 
PGH O4P P    SING N N 14 
PGH O4P HOP4 SING N N 15 
# 
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 
PGH SMILES           ACDLabs              10.04 "O=P(O)(O)OCC(=O)NO"                                                
PGH SMILES_CANONICAL CACTVS               3.341 "ONC(=O)CO[P](O)(O)=O"                                              
PGH SMILES           CACTVS               3.341 "ONC(=O)CO[P](O)(O)=O"                                              
PGH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)NO)OP(=O)(O)O"                                              
PGH SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(=O)NO)OP(=O)(O)O"                                              
PGH InChI            InChI                1.03  "InChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)" 
PGH InChIKey         InChI                1.03  BAXHHWZKQZIJID-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 
PGH "SYSTEMATIC NAME" ACDLabs              10.04 "2-(hydroxyamino)-2-oxoethyl dihydrogen phosphate"    
PGH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[2-(hydroxyamino)-2-oxo-ethyl] dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PGH "Create component"  1999-07-08 RCSB 
PGH "Modify descriptor" 2011-06-04 RCSB 
# 
