data_SG3 # _chem_comp.id SG3 _chem_comp.name "[(1E,3R,4S)-4-FLUORO-3,5-DIHYDROXY-4-METHYLPENT-1-EN-1-YL]PHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 F O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-11 _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 214.129 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SG3 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _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 SG3 O3 O3 O 0 1 N N N 95.097 -2.872 21.205 2.712 1.584 -0.462 O3 SG3 1 SG3 P P P 0 1 N N N 96.013 -3.012 22.507 2.772 0.084 0.120 P SG3 2 SG3 O4 O4 O 0 1 N N N 94.994 -2.753 23.713 3.867 -0.766 -0.698 O4 SG3 3 SG3 O2 O2 O 0 1 N N N 96.642 -4.353 22.601 3.148 0.125 1.551 O2 SG3 4 SG3 C5 C5 C 0 1 N N N 97.201 -1.612 22.508 1.145 -0.698 -0.055 C5 SG3 5 SG3 C6 C6 C 0 1 N N N 97.246 -0.750 21.224 0.152 -0.033 -0.592 C6 SG3 6 SG3 C7 C7 C 0 1 N N R 96.607 0.653 21.410 -1.199 -0.683 -0.738 C7 SG3 7 SG3 O13 O13 O 0 1 N N N 95.410 0.511 22.184 -1.179 -1.969 -0.117 O13 SG3 8 SG3 C8 C8 C 0 1 N N S 97.482 1.843 21.973 -2.260 0.191 -0.066 C8 SG3 9 SG3 C12 C12 C 0 1 N N N 98.512 1.382 23.022 -1.927 0.347 1.419 C12 SG3 10 SG3 F11 F11 F 0 1 N N N 98.108 2.538 21.008 -2.281 1.451 -0.674 F11 SG3 11 SG3 C9 C9 C 0 1 N N N 96.579 2.849 22.640 -3.633 -0.469 -0.214 C9 SG3 12 SG3 O10 O10 O 0 1 N N N 97.120 4.132 22.363 -4.624 0.347 0.414 O10 SG3 13 SG3 H3 H3 H 0 1 N N N 94.183 -2.844 21.462 2.471 1.633 -1.397 H3 SG3 14 SG3 H4 H4 H 0 1 N N N 95.476 -2.702 24.530 4.762 -0.405 -0.649 H4 SG3 15 SG3 H5C2 2H5C H 0 0 N N N 97.833 -1.402 23.358 0.994 -1.713 0.284 H5C2 SG3 16 SG3 H6C2 2H6C H 0 0 N N N 97.678 -1.089 20.294 0.303 0.982 -0.931 H6C2 SG3 17 SG3 H7 H7 H 0 1 N N N 96.435 0.986 20.376 -1.437 -0.793 -1.796 H7 SG3 18 SG3 H13 H13 H 0 1 N N N 95.631 0.480 23.107 -0.973 -1.947 0.827 H13 SG3 19 SG3 H121 1H12 H 0 0 N N N 99.497 1.272 22.546 -0.949 0.817 1.525 H121 SG3 20 SG3 H122 2H12 H 0 0 N N N 98.575 2.129 23.827 -2.683 0.969 1.898 H122 SG3 21 SG3 H123 3H12 H 0 0 N N N 98.199 0.415 23.443 -1.911 -0.635 1.893 H123 SG3 22 SG3 H9C1 1H9C H 0 0 N N N 95.557 2.770 22.241 -3.871 -0.580 -1.272 H9C1 SG3 23 SG3 H9C2 2H9C H 0 0 N N N 96.524 2.671 23.724 -3.617 -1.450 0.260 H9C2 SG3 24 SG3 H10 H10 H 0 1 N N N 97.241 4.608 23.176 -5.521 -0.010 0.359 H10 SG3 25 # 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 SG3 O3 P SING N N 1 SG3 O3 H3 SING N N 2 SG3 P O4 SING N N 3 SG3 P O2 DOUB N N 4 SG3 P C5 SING N N 5 SG3 O4 H4 SING N N 6 SG3 C5 C6 DOUB N E 7 SG3 C5 H5C2 SING N N 8 SG3 C6 C7 SING N N 9 SG3 C6 H6C2 SING N N 10 SG3 C7 O13 SING N N 11 SG3 C7 C8 SING N N 12 SG3 C7 H7 SING N N 13 SG3 O13 H13 SING N N 14 SG3 C8 C12 SING N N 15 SG3 C8 F11 SING N N 16 SG3 C8 C9 SING N N 17 SG3 C12 H121 SING N N 18 SG3 C12 H122 SING N N 19 SG3 C12 H123 SING N N 20 SG3 C9 O10 SING N N 21 SG3 C9 H9C1 SING N N 22 SG3 C9 H9C2 SING N N 23 SG3 O10 H10 SING N N 24 # 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 SG3 SMILES ACDLabs 10.04 "O=P(O)(O)/C=C/C(O)C(F)(C)CO" SG3 SMILES_CANONICAL CACTVS 3.341 "C[C@](F)(CO)[C@H](O)/C=C/[P](O)(O)=O" SG3 SMILES CACTVS 3.341 "C[C](F)(CO)[CH](O)C=C[P](O)(O)=O" SG3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@](CO)([C@@H](C=CP(=O)(O)O)O)F" SG3 SMILES "OpenEye OEToolkits" 1.5.0 "CC(CO)(C(C=CP(=O)(O)O)O)F" SG3 InChI InChI 1.03 "InChI=1S/C6H12FO5P/c1-6(7,4-8)5(9)2-3-13(10,11)12/h2-3,5,8-9H,4H2,1H3,(H2,10,11,12)/t5-,6+/m1/s1" SG3 InChIKey InChI 1.03 FDKJTMXXMPIUAL-RITPCOANSA-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 SG3 "SYSTEMATIC NAME" ACDLabs 10.04 "[(1E,3R,4S)-4-fluoro-3,5-dihydroxy-4-methylpent-1-en-1-yl]phosphonic acid" SG3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3R,4S)-4-fluoro-3,5-dihydroxy-4-methyl-pent-1-enyl]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 SG3 "Create component" 2007-06-11 RCSB SG3 "Modify descriptor" 2011-06-04 RCSB #