data_129
# 
_chem_comp.id                                    129 
_chem_comp.name                                  "[2(FORMYL-HYDROXY-AMINO)-ETHYL]-PHOSPHONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H8 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                     2001-04-24 
_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                        169.073 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     129 
_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        1IF2 
_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 
129 P    P    P 0 1 N N N 7.698  -1.830 18.501 -0.094 0.025  -1.938 P    129 1  
129 O1P  O1P  O 0 1 N N N 6.284  -1.303 18.801 -1.162 -0.985 -2.107 O1P  129 2  
129 O2P  O2P  O 0 1 N N N 7.941  -3.109 19.316 -0.389 1.282  -2.901 O2P  129 3  
129 O3P  O3P  O 0 1 N N N 8.732  -0.724 18.771 1.326  -0.624 -2.325 O3P  129 4  
129 C4   C4   C 0 1 N N N 7.827  -2.265 16.759 -0.055 0.585  -0.204 C4   129 5  
129 C3   C3   C 0 1 N N N 9.288  -2.181 16.266 0.224  -0.609 0.710  C3   129 6  
129 N2   N2   N 0 1 N N N 9.191  -2.253 14.800 0.256  -0.159 2.104  N2   129 7  
129 C1   C1   C 0 1 N N N 9.601  -1.361 13.937 -0.875 -0.152 2.836  C1   129 8  
129 O1   O1   O 0 1 N N N 9.168  -1.351 12.808 -0.849 0.219  3.990  O1   129 9  
129 O2   O2   O 0 1 N N N 8.236  -3.144 14.293 1.475  0.267  2.683  O2   129 10 
129 HOP2 2HOP H 0 0 N N N 8.814  -3.434 19.130 -0.402 0.943  -3.807 HOP2 129 11 
129 HOP3 3HOP H 0 0 N N N 9.605  -1.049 18.585 1.992  0.066  -2.202 HOP3 129 12 
129 H41  1H4  H 0 1 N N N 7.382  -3.266 16.553 -1.017 1.025  0.057  H41  129 13 
129 H42  2H4  H 0 1 N N N 7.146  -1.643 16.130 0.730  1.330  -0.080 H42  129 14 
129 H31  1H3  H 0 1 N N N 9.843  -1.289 16.641 1.187  -1.049 0.448  H31  129 15 
129 H32  2H3  H 0 1 N N N 9.963  -2.946 16.714 -0.561 -1.353 0.586  H32  129 16 
129 H1   H1   H 0 1 N N N 10.345 -0.581 14.172 -1.805 -0.478 2.394  H1   129 17 
129 HO2  HO2  H 0 1 N N N 8.173  -3.190 13.346 1.279  0.518  3.596  HO2  129 18 
# 
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 
129 P   O1P  DOUB N N 1  
129 P   O2P  SING N N 2  
129 P   O3P  SING N N 3  
129 P   C4   SING N N 4  
129 O2P HOP2 SING N N 5  
129 O3P HOP3 SING N N 6  
129 C4  C3   SING N N 7  
129 C4  H41  SING N N 8  
129 C4  H42  SING N N 9  
129 C3  N2   SING N N 10 
129 C3  H31  SING N N 11 
129 C3  H32  SING N N 12 
129 N2  C1   SING N N 13 
129 N2  O2   SING N N 14 
129 C1  O1   DOUB N N 15 
129 C1  H1   SING N N 16 
129 O2  HO2  SING N N 17 
# 
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 
129 SMILES           ACDLabs              10.04 O=P(O)(O)CCN(O)C=O                                                    
129 InChI            InChI                1.02b InChI=1/C3H8NO5P/c5-3-4(6)1-2-10(7,8)9/h3,6H,1-2H2,(H2,7,8,9)/f/h7-8H 
129 InChIKey         InChI                1.02b NBAIGNUEKZLOMI-ZKXRSSAFCS                                             
129 SMILES_CANONICAL CACTVS               3.341 ON(CC[P](O)(O)=O)C=O                                                  
129 SMILES           CACTVS               3.341 ON(CC[P](O)(O)=O)C=O                                                  
129 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CP(=O)(O)O)N(C=O)O                                                  
129 SMILES           "OpenEye OEToolkits" 1.5.0 C(CP(=O)(O)O)N(C=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 
129 "SYSTEMATIC NAME" ACDLabs              10.04 "{2-[formyl(hydroxy)amino]ethyl}phosphonic acid"  
129 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(hydroxy-methanoyl-amino)ethylphosphonic acid" 
# 
