data_G8I
# 
_chem_comp.id                                    G8I 
_chem_comp.name                                  "(2S)-2-hydroxy-3,3-dimethylbutanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-20 
_chem_comp.pdbx_modified_date                    2024-06-28 
_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                        132.158 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G8I 
_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        8TD8 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
G8I C01 C1  C 0 1 N N N N N N 26.163 183.103 -8.680  1.093  -0.247 0.067  C01 G8I 1  
G8I C02 C2  C 0 1 N N N N N N 26.785 183.126 -10.076 2.429  0.274  -0.467 C02 G8I 2  
G8I C03 C3  C 0 1 N N S N N N 25.165 184.253 -8.512  -0.055 0.460  -0.656 C03 G8I 3  
G8I C04 C4  C 0 1 N N N N N N 24.067 184.242 -9.571  -1.371 -0.053 -0.130 C04 G8I 4  
G8I C08 C5  C 0 1 N N N N N N 27.288 183.272 -7.658  0.999  -1.754 -0.177 C08 G8I 5  
G8I C09 C6  C 0 1 N N N N N N 25.458 181.769 -8.444  1.000  0.034  1.568  C09 G8I 6  
G8I O05 O1  O 0 1 N N N N N N 22.927 183.783 -9.304  -1.718 -1.335 -0.325 O05 G8I 7  
G8I O06 O2  O 0 1 N N N N N N 24.285 184.727 -10.716 -2.114 0.689  0.467  O06 G8I 8  
G8I O07 O3  O 0 1 N N N N N N 24.566 184.152 -7.252  0.032  1.868  -0.428 O07 G8I 9  
G8I H1  H1  H 0 1 N N N N N N 27.497 182.293 -10.175 2.496  1.348  -0.293 H1  G8I 10 
G8I H2  H2  H 0 1 N N N N N N 25.993 183.022 -10.832 3.247  -0.229 0.049  H2  G8I 11 
G8I H3  H3  H 0 1 N N N N N N 27.313 184.079 -10.226 2.496  0.075  -1.536 H3  G8I 12 
G8I H4  H4  H 0 1 N N N N N N 25.715 185.202 -8.594  0.011  0.260  -1.725 H4  G8I 13 
G8I H5  H5  H 0 1 N N N N N N 26.866 183.259 -6.642  1.066  -1.954 -1.247 H5  G8I 14 
G8I H6  H6  H 0 1 N N N N N N 28.009 182.448 -7.766  1.817  -2.257 0.338  H6  G8I 15 
G8I H7  H7  H 0 1 N N N N N N 27.799 184.231 -7.830  0.047  -2.125 0.203  H7  G8I 16 
G8I H8  H8  H 0 1 N N N N N N 25.014 181.761 -7.438  0.048  -0.337 1.949  H8  G8I 17 
G8I H9  H9  H 0 1 N N N N N N 24.666 181.635 -9.195  1.818  -0.470 2.083  H9  G8I 18 
G8I H10 H10 H 0 1 N N N N N N 26.187 180.949 -8.529  1.067  1.107  1.742  H10 G8I 19 
G8I H11 H11 H 0 1 N N N N N N 22.361 183.878 -10.061 -2.572 -1.618 0.030  H11 G8I 20 
G8I H12 H12 H 0 1 N N N N N N 25.238 184.157 -6.580  -0.020 2.119  0.504  H12 G8I 21 
# 
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 
G8I O06 C04 DOUB N N 1  
G8I C02 C01 SING N N 2  
G8I C04 O05 SING N N 3  
G8I C04 C03 SING N N 4  
G8I C01 C03 SING N N 5  
G8I C01 C09 SING N N 6  
G8I C01 C08 SING N N 7  
G8I C03 O07 SING N N 8  
G8I C02 H1  SING N N 9  
G8I C02 H2  SING N N 10 
G8I C02 H3  SING N N 11 
G8I C03 H4  SING N N 12 
G8I C08 H5  SING N N 13 
G8I C08 H6  SING N N 14 
G8I C08 H7  SING N N 15 
G8I C09 H8  SING N N 16 
G8I C09 H9  SING N N 17 
G8I C09 H10 SING N N 18 
G8I O05 H11 SING N N 19 
G8I O07 H12 SING N N 20 
# 
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 
G8I SMILES           ACDLabs              12.01 "O=C(O)C(O)C(C)(C)C"                                                
G8I InChI            InChI                1.06  "InChI=1S/C6H12O3/c1-6(2,3)4(7)5(8)9/h4,7H,1-3H3,(H,8,9)/t4-/m1/s1" 
G8I InChIKey         InChI                1.06  FWVNWTNCNWRCOU-SCSAIBSYSA-N                                         
G8I SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)[C@H](O)C(O)=O"                                            
G8I SMILES           CACTVS               3.385 "CC(C)(C)[CH](O)C(O)=O"                                             
G8I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)[C@@H](C(=O)O)O"                                           
G8I SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C(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 
G8I "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2-hydroxy-3,3-dimethylbutanoic acid"      
G8I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-3,3-dimethyl-2-oxidanyl-butanoic 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 
G8I "Create component" 2023-07-20 RCSB 
G8I "Initial release"  2024-07-03 RCSB 
# 
