data_GG6 # _chem_comp.id GG6 _chem_comp.name "[(1S,2S)-1,2-DIHYDROXYPROPYL]PHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H9 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-03-21 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 156.074 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GG6 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 GG6 O1 O1 O 0 1 N N N 55.445 -10.384 19.366 -0.625 0.198 1.744 O1 GG6 1 GG6 C2 C2 C 0 1 N N N 55.541 -10.234 17.938 0.742 -0.054 2.049 C2 GG6 2 GG6 C3 C3 C 0 1 N N N 56.936 -10.747 17.457 1.579 0.102 0.787 C3 GG6 3 GG6 C1 C1 C 0 1 N N N 54.414 -11.037 17.197 1.157 0.862 3.198 C1 GG6 4 GG6 O2 O2 O 0 1 N N N 54.472 -12.461 17.401 1.090 2.214 2.761 O2 GG6 5 GG6 P P P 0 1 N N N 52.769 -10.501 17.641 0.169 0.830 4.687 P GG6 6 GG6 O3 O3 O 0 1 N N N 52.678 -8.932 17.461 -1.273 1.204 4.518 O3 GG6 7 GG6 O4 O4 O 0 1 N N N 51.848 -11.141 16.736 0.411 -0.665 5.256 O4 GG6 8 GG6 O5 O5 O 0 1 N N N 52.401 -10.890 19.117 1.000 1.748 5.726 O5 GG6 9 GG6 HO1 HO1 H 0 1 N N N 55.424 -11.308 19.587 -0.802 1.117 1.999 HO1 GG6 10 GG6 H2 H2 H 0 1 N N N 55.419 -9.167 17.698 0.821 -1.095 2.385 H2 GG6 11 GG6 H31 1H3 H 0 1 N N N 56.926 -10.868 16.364 2.597 -0.261 0.965 H31 GG6 12 GG6 H32 2H3 H 0 1 N N N 57.711 -10.019 17.738 1.158 -0.459 -0.052 H32 GG6 13 GG6 H33 3H3 H 0 1 N N N 57.153 -11.716 17.930 1.680 1.154 0.503 H33 GG6 14 GG6 H1 H1 H 0 1 N N N 54.614 -10.819 16.138 2.197 0.642 3.466 H1 GG6 15 GG6 HO2 HO2 H 0 1 N N N 54.485 -12.902 16.559 1.974 2.602 2.875 HO2 GG6 16 GG6 HO4 HO4 H 0 1 N N N 51.018 -11.282 17.176 -0.062 -0.946 6.068 HO4 GG6 17 GG6 HO5 HO5 H 0 1 N N N 52.327 -11.835 19.187 0.633 1.902 6.622 HO5 GG6 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 GG6 O1 C2 SING N N 1 GG6 O1 HO1 SING N N 2 GG6 C2 C3 SING N N 3 GG6 C2 C1 SING N N 4 GG6 C2 H2 SING N N 5 GG6 C3 H31 SING N N 6 GG6 C3 H32 SING N N 7 GG6 C3 H33 SING N N 8 GG6 C1 O2 SING N N 9 GG6 C1 P SING N N 10 GG6 C1 H1 SING N N 11 GG6 O2 HO2 SING N N 12 GG6 P O3 DOUB N N 13 GG6 P O4 SING N N 14 GG6 P O5 SING N N 15 GG6 O4 HO4 SING N N 16 GG6 O5 HO5 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 GG6 SMILES ACDLabs 10.04 "O=P(O)(O)C(O)C(O)C" GG6 SMILES_CANONICAL CACTVS 3.341 "C[C@H](O)[C@@H](O)[P](O)(O)=O" GG6 SMILES CACTVS 3.341 "C[CH](O)[CH](O)[P](O)(O)=O" GG6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]([C@@H](O)P(=O)(O)O)O" GG6 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(O)P(=O)(O)O)O" GG6 InChI InChI 1.03 "InChI=1S/C3H9O5P/c1-2(4)3(5)9(6,7)8/h2-5H,1H3,(H2,6,7,8)/t2-,3-/m0/s1" GG6 InChIKey InChI 1.03 MXMXXUIOCREOTJ-HRFVKAFMSA-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 GG6 "SYSTEMATIC NAME" ACDLabs 10.04 "[(1S,2S)-1,2-dihydroxypropyl]phosphonic acid" GG6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1S,2S)-1,2-dihydroxypropyl]phosphonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GG6 "Create component" 2007-03-21 RCSB GG6 "Modify descriptor" 2011-06-04 RCSB #