data_295
# 
_chem_comp.id                                    295 
_chem_comp.name                                  "(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 F O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-27 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        200.164 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     295 
_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        2RJR 
_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 
295 C1  C1  C 0 1 Y N N -25.054 9.450  30.558 -1.339 -0.814 0.986  C1  295 1  
295 C   C   C 0 1 Y N N -25.447 8.152  30.889 -2.693 -0.938 0.737  C   295 2  
295 C5  C5  C 0 1 Y N N -25.537 7.759  32.224 -3.321 -0.057 -0.125 C5  295 3  
295 C4  C4  C 0 1 Y N N -25.229 8.679  33.227 -2.593 0.949  -0.738 C4  295 4  
295 C3  C3  C 0 1 Y N N -24.836 9.974  32.886 -1.239 1.071  -0.487 C3  295 5  
295 C2  C2  C 0 1 Y N N -24.737 10.385 31.550 -0.613 0.190  0.374  C2  295 6  
295 C6  C6  C 0 1 N N S -24.304 11.801 31.222 0.864  0.325  0.647  C6  295 7  
295 O4  O4  O 0 1 N N N -25.135 12.774 32.058 1.202  1.708  0.762  O4  295 8  
295 C7  C7  C 0 1 N N S -24.537 12.074 29.746 1.654  -0.299 -0.505 C7  295 9  
295 C8  C8  C 0 1 N N N -25.192 13.427 29.579 3.130  -0.165 -0.233 C8  295 10 
295 O1  O1  O 0 1 N N N -25.831 13.666 28.255 3.804  -1.152 -0.057 O1  295 11 
295 O   O   O 0 1 N N N -25.213 14.313 30.452 3.695  1.052  -0.186 O   295 12 
295 O3  O3  O 0 1 N N N -23.288 12.101 29.068 1.315  -1.683 -0.621 O3  295 13 
295 F1  F1  F 0 1 N N N -25.904 6.550  32.530 -4.644 -0.178 -0.370 F1  295 14 
295 H1  H1  H 0 1 N N N -24.994 9.738  29.519 -0.849 -1.499 1.663  H1  295 15 
295 H   H   H 0 1 N N N -25.683 7.447  30.106 -3.260 -1.724 1.215  H   295 16 
295 H4  H4  H 0 1 N N N -25.295 8.389  34.265 -3.082 1.637  -1.411 H4  295 17 
295 H3  H3  H 0 1 N N N -24.602 10.677 33.672 -0.670 1.855  -0.965 H3  295 18 
295 H6  H6  H 0 1 N N N -23.235 11.929 31.449 1.110  -0.188 1.576  H6  295 19 
295 HO4 HO4 H 0 1 N N N -25.307 12.392 32.911 1.010  2.228  -0.030 HO4 295 20 
295 H7  H7  H 0 1 N N N -25.182 11.284 29.333 1.408  0.214  -1.435 H7  295 21 
295 HO  HO  H 0 1 N N N -25.671 15.076 30.119 4.645  1.088  -0.008 HO  295 22 
295 HO3 HO3 H 0 1 N N N -23.437 12.107 28.130 1.507  -2.202 0.172  HO3 295 23 
# 
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 
295 C1 C   DOUB Y N 1  
295 C1 C2  SING Y N 2  
295 C1 H1  SING N N 3  
295 C  C5  SING Y N 4  
295 C  H   SING N N 5  
295 C5 F1  SING N N 6  
295 C5 C4  DOUB Y N 7  
295 C3 C4  SING N N 8  
295 C4 H4  SING Y N 9  
295 C2 C3  DOUB N N 10 
295 C3 H3  SING Y N 11 
295 C6 C2  SING N N 12 
295 C7 C6  SING N N 13 
295 C6 O4  SING N N 14 
295 C6 H6  SING N N 15 
295 O4 HO4 SING N N 16 
295 O3 C7  SING N N 17 
295 C8 C7  SING N N 18 
295 C7 H7  SING N N 19 
295 O1 C8  DOUB N N 20 
295 C8 O   SING N N 21 
295 O  HO  SING N N 22 
295 O3 HO3 SING N N 23 
# 
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 
295 SMILES           ACDLabs              10.04 Fc1ccc(cc1)C(O)C(O)C(=O)O                                                                         
295 InChI            InChI                1.02b InChI=1/C9H9FO4/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8,11-12H,(H,13,14)/t7-,8-/m0/s1/f/h13H 
295 InChIKey         InChI                1.02b DWYLYIVEFVSGCP-HXEPXLNKDG                                                                         
295 SMILES_CANONICAL CACTVS               3.341 O[C@@H]([C@@H](O)c1ccc(F)cc1)C(O)=O                                                               
295 SMILES           CACTVS               3.341 O[CH]([CH](O)c1ccc(F)cc1)C(O)=O                                                                   
295 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1[C@@H]([C@@H](C(=O)O)O)O)F                                                               
295 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(C(C(=O)O)O)O)F                                                                         
# 
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 
295 "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid"  
295 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxy-propanoic acid" 
# 
