data_FM4 # _chem_comp.id FM4 _chem_comp.name "[(2R,3S)-3-methyloxiran-2-yl]-phosphonooxy-phosphinic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H8 O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-25 _chem_comp.pdbx_modified_date 2011-07-15 _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 218.039 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FM4 _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 3QUR _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 FM4 O O O 0 1 N N N 24.308 14.952 -1.408 2.899 1.481 0.170 O FM4 1 FM4 P P P 0 1 N N N 26.690 13.768 -0.539 0.684 -0.205 -0.048 P FM4 2 FM4 C1 C1 C 0 1 N N R 25.332 13.939 -1.788 2.018 0.825 -0.744 C1 FM4 3 FM4 C2 C2 C 0 1 N N S 24.817 15.146 -2.691 3.461 0.366 -0.525 C2 FM4 4 FM4 O2 O2 O 0 1 N N N 28.218 10.263 1.032 -2.353 -0.345 1.413 O2 FM4 5 FM4 P2 P2 P 0 1 N N N 27.080 11.290 1.555 -2.263 0.107 0.006 P2 FM4 6 FM4 C3 C3 C 0 1 N N N 25.405 16.532 -3.172 3.687 -0.926 0.264 C3 FM4 7 FM4 O3 O3 O 0 1 N N N 27.327 11.632 3.083 -2.748 -1.077 -0.970 O3 FM4 8 FM4 O4 O4 O 0 1 N N N 25.642 10.704 1.271 -3.203 1.396 -0.204 O4 FM4 9 FM4 O1P O1P O 0 1 N N N 26.518 15.069 0.105 0.897 -0.356 1.540 O1P FM4 10 FM4 O2P O2P O 0 1 N N N 26.480 12.584 0.600 -0.738 0.493 -0.336 O2P FM4 11 FM4 O3P O3P O 0 1 N N N 28.083 13.643 -1.289 0.714 -1.543 -0.680 O3P FM4 12 FM4 H1 H1 H 0 1 N N N 25.547 12.897 -2.068 1.783 1.336 -1.678 H1 FM4 13 FM4 H2 H2 H 0 1 N N N 24.521 15.164 -3.750 4.185 0.572 -1.313 H2 FM4 14 FM4 H3 H3 H 0 1 N N N 25.745 16.445 -4.215 3.226 -0.836 1.247 H3 FM4 15 FM4 H3A H3A H 0 1 N N N 24.625 17.304 -3.104 3.238 -1.762 -0.273 H3A FM4 16 FM4 H3B H3B H 0 1 N N N 26.255 16.812 -2.532 4.757 -1.099 0.378 H3B FM4 17 FM4 HO3 HO3 H 0 1 N N N 28.095 11.166 3.392 -2.715 -0.851 -1.910 HO3 FM4 18 FM4 HO4 HO4 H 0 1 N N N 25.722 9.858 0.846 -4.138 1.236 -0.016 HO4 FM4 19 FM4 HO1P HO1P H 0 0 N N N 27.288 15.604 -0.050 0.889 0.484 2.020 HO1P FM4 20 # 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 FM4 P O1P SING N N 1 FM4 P O2P SING N N 2 FM4 C1 O SING N N 3 FM4 C1 P SING N N 4 FM4 C1 H1 SING N N 5 FM4 C2 O SING N N 6 FM4 C2 C1 SING N N 7 FM4 C2 H2 SING N N 8 FM4 O2 P2 DOUB N N 9 FM4 P2 O3 SING N N 10 FM4 C3 C2 SING N N 11 FM4 C3 H3 SING N N 12 FM4 C3 H3A SING N N 13 FM4 C3 H3B SING N N 14 FM4 O3 HO3 SING N N 15 FM4 O4 P2 SING N N 16 FM4 O4 HO4 SING N N 17 FM4 O1P HO1P SING N N 18 FM4 O2P P2 SING N N 19 FM4 O3P P DOUB N N 20 # 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 FM4 SMILES_CANONICAL CACTVS 3.370 "C[C@@H]1O[C@@H]1[P](O)(=O)O[P](O)(O)=O" FM4 SMILES CACTVS 3.370 "C[CH]1O[CH]1[P](O)(=O)O[P](O)(O)=O" FM4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H]1[C@H](O1)[P@@](=O)(O)OP(=O)(O)O" FM4 SMILES "OpenEye OEToolkits" 1.7.0 "CC1C(O1)P(=O)(O)OP(=O)(O)O" FM4 InChI InChI 1.03 "InChI=1S/C3H8O7P2/c1-2-3(9-2)11(4,5)10-12(6,7)8/h2-3H,1H3,(H,4,5)(H2,6,7,8)/t2-,3+/m0/s1" FM4 InChIKey InChI 1.03 WODGUJUDEVOKET-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 FM4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(2R,3S)-3-methyloxiran-2-yl]-phosphonooxy-phosphinic 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 FM4 "Create component" 2011-02-25 RCSB FM4 "Modify descriptor" 2011-06-04 RCSB #