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 
# 
