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 2011-06-04 _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 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" PY0 InChI InChI 1.03 "InChI=1S/C3H8NO3/c1-2(5)3(4,6)7/h2,5-6H,4H2,1H3/q-1/t2-,3+/m0/s1" PY0 InChIKey InChI 1.03 ISJWJWXATCJUBY-STHAYSLISA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PY0 "Create component" 2009-01-21 EBI PY0 "Modify descriptor" 2011-06-04 RCSB #