data_PNO
# 
_chem_comp.id                                    PNO 
_chem_comp.name                                  "P-METHYL AMINOPHOSPHINIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C H6 N O2 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        95.038 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PNO 
_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        1MIG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
PNO N1  N1  N 0 1 N N N -4.715 -0.007 20.043 -1.231 -0.549 -0.984 N1  PNO 1  
PNO P1  P1  P 0 1 N N R -5.341 -0.466 18.594 -0.003 0.058  -0.007 P1  PNO 2  
PNO O1  O1  O 0 1 N N N -5.439 0.726  17.552 1.413  -0.532 -0.494 O1  PNO 3  
PNO O2  O2  O 0 1 N N N -4.334 -1.523 17.969 0.018  1.534  -0.103 O2  PNO 4  
PNO C1  C1  C 0 1 N N N -6.901 -1.254 18.828 -0.303 -0.433 1.722  C1  PNO 5  
PNO HN1 1HN H 0 1 N N N -4.652 -0.773 20.713 -1.142 -1.554 -0.969 HN1 PNO 6  
PNO HN2 2HN H 0 1 N N N -5.239 0.775  20.434 -1.024 -0.254 -1.927 HN2 PNO 7  
PNO HO1 HO1 H 0 1 N N N -5.800 0.460  16.714 1.356  -1.494 -0.416 HO1 PNO 8  
PNO H1  1H  H 0 1 N N N -7.325 -1.565 17.845 0.491  -0.040 2.355  H1  PNO 9  
PNO H2  2H  H 0 1 N N N -6.833 -2.107 19.542 -1.262 -0.033 2.052  H2  PNO 10 
PNO H3  3H  H 0 1 N N N -7.609 -0.613 19.404 -0.319 -1.521 1.793  H3  PNO 11 
# 
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 
PNO N1 P1  SING N N 1  
PNO N1 HN1 SING N N 2  
PNO N1 HN2 SING N N 3  
PNO P1 O1  SING N N 4  
PNO P1 O2  DOUB N N 5  
PNO P1 C1  SING N N 6  
PNO O1 HO1 SING N N 7  
PNO C1 H1  SING N N 8  
PNO C1 H2  SING N N 9  
PNO C1 H3  SING N N 10 
# 
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 
PNO SMILES           ACDLabs              10.04 O=P(O)(N)C                                           
PNO InChI            InChI                1.02b InChI=1/CH6NO2P/c1-5(2,3)4/h1H3,(H3,2,3,4)/f/h3H,2H2 
PNO InChIKey         InChI                1.02b XQJNSUNTLIFUSQ-DTXNPOPMCE                            
PNO SMILES_CANONICAL CACTVS               3.341 C[P@](N)(O)=O                                        
PNO SMILES           CACTVS               3.341 C[P](N)(O)=O                                         
PNO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[P@](=O)(N)O                                        
PNO SMILES           "OpenEye OEToolkits" 1.5.0 CP(=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 
PNO "SYSTEMATIC NAME" ACDLabs              10.04 "(R)-P-methylphosphonamidic acid" 
PNO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methylphosphonamidic acid"       
# 
