data_PY0
# 
_chem_comp.id                                    PY0 
_chem_comp.name                                  "(1S,2S)-1-amino-1,2-dihydroxypropan-1-olate"
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C3 H8 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2009-01-21 
_chem_comp.pdbx_modified_date                    2009-01-21 
_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                        106.101 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PY0 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2W93 
_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 
PY0 C3   C3   C 0  1 N N N -2.269 -20.230 18.230 1.585  1.210  0.015  C3   PY0 1  
PY0 C2   C2   C 0  1 N N S -3.027 -20.182 19.564 0.819  -0.013 0.522  C2   PY0 2  
PY0 O3   O3   O 0  1 N N N -2.770 -21.374 20.281 1.481  -1.203 0.090  O3   PY0 3  
PY0 C1   C1   C 0  1 N N S -4.472 -20.382 19.283 -0.605 0.010  -0.037 C1   PY0 4  
PY0 O1   O1   O 0  1 N N N -4.491 -21.108 18.118 -1.268 1.200  0.395  O1   PY0 5  
PY0 O2   O2   O -1 1 N N N -5.044 -20.995 20.324 -0.557 -0.017 -1.465 O2   PY0 6  
PY0 N    N    N 0  1 N N N -5.236 -19.176 19.091 -1.341 -1.165 0.450  N    PY0 7  
PY0 H31C H31C H 0  0 N N N -2.989 -20.241 17.399 1.622  1.190  -1.074 H31C PY0 8  
PY0 H32C H32C H 0  0 N N N -1.623 -19.344 18.143 1.079  2.118  0.345  H32C PY0 9  
PY0 H33C H33C H 0  0 N N N -1.651 -21.139 18.192 2.599  1.194  0.413  H33C PY0 10 
PY0 H2   H2   H 0  1 N N N -2.752 -19.248 20.075 0.782  0.007  1.611  H2   PY0 11 
PY0 H3   H3   H 0  1 N N N -2.712 -22.103 19.674 1.551  -1.288 -0.871 H3   PY0 12 
PY0 H1   H1   H 0  1 N N N -4.495 -20.516 17.375 -1.337 1.285  1.356  H1   PY0 13 
PY0 HN1  HN1  H 0  1 N N N -5.413 -18.748 19.977 -1.334 -1.204 1.458  HN1  PY0 14 
PY0 HN2  HN2  H 0  1 N N N -4.720 -18.543 18.513 -2.285 -1.173 0.095  HN2  PY0 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 
PY0 C3 C2   SING N N 1  
PY0 C2 O3   SING N N 2  
PY0 C2 C1   SING N N 3  
PY0 C1 O1   SING N N 4  
PY0 C1 O2   SING N N 5  
PY0 C1 N    SING N N 6  
PY0 C3 H31C SING N N 7  
PY0 C3 H32C SING N N 8  
PY0 C3 H33C SING N N 9  
PY0 C2 H2   SING N N 10 
PY0 O3 H3   SING N N 11 
PY0 O1 H1   SING N N 12 
PY0 N  HN1  SING N N 13 
PY0 N  HN2  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 
PY0 SMILES           ACDLabs              10.04 [O-]C(O)(N)C(O)C                                                
PY0 InChI            InChI                1.02b InChI=1/C3H8NO3/c1-2(5)3(4,6)7/h2,5-6H,4H2,1H3/q-1/t2-,3+/m0/s1 
PY0 InChIKey         InChI                1.02b ISJWJWXATCJUBY-STHAYSLIBT                                       
PY0 SMILES_CANONICAL CACTVS               3.352 C[C@H](O)[C@@](N)(O)[O-]                                        
PY0 SMILES           CACTVS               3.352 C[CH](O)[C](N)(O)[O-]                                           
PY0 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 C[C@@H]([C@@](N)(O)[O-])O                                       
PY0 SMILES           "OpenEye OEToolkits" 1.6.1 CC(C(N)(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 
PY0 "SYSTEMATIC NAME" ACDLabs              10.04 (1S,2S)-1-amino-1,2-dihydroxypropan-1-olate  
PY0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 (1S,2S)-1-amino-1,2-dihydroxy-propan-1-olate 
# 
