data_S2G
# 
_chem_comp.id                                    S2G 
_chem_comp.name                                  "(2S)-2-HYDROXYPENTANEDIOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H8 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-03-10 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        148.114 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     S2G 
_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        2YBS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
S2G C1  C1  C 0 1 N N N 21.171 53.341 -24.018 2.351  -0.283 0.064  C1  S2G 1  
S2G C3  C3  C 0 1 N N N 23.635 53.095 -24.283 -0.125 -0.201 -0.054 C3  S2G 2  
S2G C4  C4  C 0 1 N N N 24.998 53.175 -23.593 -1.368 0.537  0.447  C4  S2G 3  
S2G C5  C5  C 0 1 N N N 26.128 52.915 -24.592 -2.604 -0.165 -0.051 C5  S2G 4  
S2G O2  O2  O 0 1 N N N 20.150 53.609 -23.339 2.547  -1.507 0.578  O2  S2G 5  
S2G O1  O1  O 0 1 N N N 21.196 53.110 -25.244 3.150  0.180  -0.715 O1  S2G 6  
S2G O3  O3  O 0 1 N N N 22.484 52.181 -22.364 1.206  1.815  -0.129 O3  S2G 7  
S2G O5  O5  O 0 1 N N N 27.231 53.452 -24.346 -3.819 0.309  0.267  O5  S2G 8  
S2G C2  C2  C 0 1 N N S 22.503 53.288 -23.270 1.131  0.511  0.453  C2  S2G 9  
S2G O4  O4  O 0 1 N N N 25.865 52.186 -25.572 -2.502 -1.155 -0.737 O4  S2G 10 
S2G H2  H2  H 0 1 N N N 22.660 54.222 -22.711 1.086  0.600  1.538  H2  S2G 11 
S2G H3  H3  H 0 1 N N N 23.572 53.884 -25.047 -0.136 -1.226 0.319  H3  S2G 12 
S2G H3A H3A H 0 1 N N N 23.529 52.108 -24.756 -0.123 -0.211 -1.143 H3A S2G 13 
S2G H4  H4  H 0 1 N N N 25.124 54.179 -23.162 -1.370 0.547  1.537  H4  S2G 14 
S2G H4A H4A H 0 1 N N N 25.042 52.418 -22.796 -1.356 1.561  0.075  H4A S2G 15 
S2G H5  H5  H 0 1 N N N 27.854 53.222 -25.025 -4.583 -0.175 -0.076 H5  S2G 16 
S2G HO3 HO3 H 0 1 N N N 23.309 52.141 -21.895 1.248  1.813  -1.095 HO3 S2G 17 
S2G HO2 HO2 H 0 1 N N N 19.386 53.611 -23.903 3.342  -1.980 0.295  HO2 S2G 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 
S2G C1 O2  SING N N 1  
S2G C1 O1  DOUB N N 2  
S2G C1 C2  SING N N 3  
S2G C3 C4  SING N N 4  
S2G C3 C2  SING N N 5  
S2G C4 C5  SING N N 6  
S2G C5 O5  SING N N 7  
S2G C5 O4  DOUB N N 8  
S2G O3 C2  SING N N 9  
S2G C2 H2  SING N N 10 
S2G C3 H3  SING N N 11 
S2G C3 H3A SING N N 12 
S2G C4 H4  SING N N 13 
S2G C4 H4A SING N N 14 
S2G O5 H5  SING N N 15 
S2G O3 HO3 SING N N 16 
S2G O2 HO2 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 
S2G SMILES           ACDLabs              12.01 "O=C(O)C(O)CCC(=O)O"                                                          
S2G SMILES_CANONICAL CACTVS               3.370 "O[C@@H](CCC(O)=O)C(O)=O"                                                     
S2G SMILES           CACTVS               3.370 "O[CH](CCC(O)=O)C(O)=O"                                                       
S2G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(CC(=O)O)[C@@H](C(=O)O)O"                                                   
S2G SMILES           "OpenEye OEToolkits" 1.7.0 "C(CC(=O)O)C(C(=O)O)O"                                                        
S2G InChI            InChI                1.03  "InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1" 
S2G InChIKey         InChI                1.03  HWXBTNAVRSUOJR-VKHMYHEASA-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 
S2G "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2-hydroxypentanedioic acid" 
S2G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-hydroxypentanedioic 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 
S2G "Create component"  2011-03-10 EBI  
S2G "Modify descriptor" 2011-06-04 RCSB 
# 
