data_8A1
# 
_chem_comp.id                                    8A1 
_chem_comp.name                                  "(2S)-2,3-dihydroxy-2-methylpropanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H8 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-01-13 
_chem_comp.pdbx_modified_date                    2017-01-26 
_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                        120.104 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8A1 
_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        5UI9 
_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 
8A1 OXT O1 O 0 1 N N N 19.744 -59.451 -16.463 -1.395 -1.479 -0.058 OXT 8A1 1  
8A1 C   C1 C 0 1 N N N 20.782 -59.933 -15.948 -1.201 -0.289 0.022  C   8A1 2  
8A1 O   O2 O 0 1 N N N 21.913 -59.690 -16.407 -2.231 0.547  0.221  O   8A1 3  
8A1 CA  C2 C 0 1 N N S 20.687 -60.812 -14.720 0.200  0.255  -0.096 CA  8A1 4  
8A1 CB  C3 C 0 1 N N N 20.964 -59.920 -13.506 1.203  -0.827 0.308  CB  8A1 5  
8A1 O1  O3 O 0 1 N N N 20.645 -60.594 -12.280 2.531  -0.311 0.196  O1  8A1 6  
8A1 O2  O4 O 0 1 N N N 21.677 -61.856 -14.789 0.345  1.386  0.765  O2  8A1 7  
8A1 C3  C4 C 0 1 N N N 19.302 -61.462 -14.641 0.462  0.678  -1.543 C3  8A1 8  
8A1 H1  H1 H 0 1 N N N 21.833 -59.116 -17.160 -3.110 0.151  0.294  H1  8A1 9  
8A1 H2  H2 H 0 1 N N N 22.029 -59.647 -13.498 1.016  -1.129 1.339  H2  8A1 10 
8A1 H3  H3 H 0 1 N N N 20.352 -59.009 -13.584 1.092  -1.689 -0.349 H3  8A1 11 
8A1 H4  H4 H 0 1 N N N 20.826 -60.019 -11.546 3.221  -0.944 0.437  H4  8A1 12 
8A1 H5  H5 H 0 1 N N N 21.613 -62.405 -14.016 0.193  1.191  1.700  H5  8A1 13 
8A1 H6  H6 H 0 1 N N N 19.245 -62.098 -13.745 -0.253 1.449  -1.831 H6  8A1 14 
8A1 H7  H7 H 0 1 N N N 18.532 -60.678 -14.584 1.475  1.072  -1.628 H7  8A1 15 
8A1 H8  H8 H 0 1 N N N 19.134 -62.076 -15.538 0.351  -0.184 -2.200 H8  8A1 16 
# 
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 
8A1 OXT C  DOUB N N 1  
8A1 O   C  SING N N 2  
8A1 C   CA SING N N 3  
8A1 O2  CA SING N N 4  
8A1 CA  C3 SING N N 5  
8A1 CA  CB SING N N 6  
8A1 CB  O1 SING N N 7  
8A1 O   H1 SING N N 8  
8A1 CB  H2 SING N N 9  
8A1 CB  H3 SING N N 10 
8A1 O1  H4 SING N N 11 
8A1 O2  H5 SING N N 12 
8A1 C3  H6 SING N N 13 
8A1 C3  H7 SING N N 14 
8A1 C3  H8 SING N N 15 
# 
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 
8A1 SMILES           ACDLabs              12.01 "O=C(C(C)(CO)O)O"                                                  
8A1 InChI            InChI                1.03  "InChI=1S/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/t4-/m0/s1" 
8A1 InChIKey         InChI                1.03  DGADNPLBVRLJGD-BYPYZUCNSA-N                                        
8A1 SMILES_CANONICAL CACTVS               3.385 "C[C@](O)(CO)C(O)=O"                                               
8A1 SMILES           CACTVS               3.385 "C[C](O)(CO)C(O)=O"                                                
8A1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@](CO)(C(=O)O)O"                                               
8A1 SMILES           "OpenEye OEToolkits" 2.0.6 "CC(CO)(C(=O)O)O"                                                  
# 
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 
8A1 "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2,3-dihydroxy-2-methylpropanoic acid"        
8A1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-methyl-2,3-bis(oxidanyl)propanoic 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 
8A1 "Create component" 2017-01-13 RCSB 
8A1 "Initial release"  2017-02-01 RCSB 
# 
