data_SU8
# 
_chem_comp.id                                    SU8 
_chem_comp.name                                  "(2R)-2-butylbutanedioic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H14 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2R)-2-butylsuccinic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-07-25 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        174.194 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SU8 
_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        4UUB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              Y 
# 
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 
SU8 CAJ  CAJ  C 0 1 N N N N N N -31.254 -24.605 -4.801 0.257  -1.130 -0.220 CAJ  SU8 1  
SU8 CAK  CAK  C 0 1 N N R N N N -31.016 -25.887 -5.539 0.184  0.326  0.161  CAK  SU8 2  
SU8 CAL  CAL  C 0 1 N N N N N N -32.020 -25.808 -6.699 1.393  1.065  -0.418 CAL  SU8 3  
SU8 OAM  OAM  O 0 1 N N N N N N -31.223 -23.519 -5.360 1.183  -1.536 -0.882 OAM  SU8 4  
SU8 CAN  CAN  C 0 1 N N N N N N -31.571 -26.798 -7.751 2.654  0.547  0.224  CAN  SU8 5  
SU8 OAO  OAO  O 0 1 N N N N N N -31.909 -27.987 -7.606 3.845  1.054  -0.131 OAO  SU8 6  
SU8 OAP  OAP  O 0 1 N N N N N N -30.889 -26.332 -8.680 2.592  -0.324 1.059  OAP  SU8 7  
SU8 CAQ  CAQ  C 0 1 N N N N N N -29.508 -26.136 -5.846 -1.102 0.936  -0.398 CAQ  SU8 8  
SU8 CAR  CAR  C 0 1 N N N N N N -28.557 -25.002 -5.396 -2.311 0.281  0.274  CAR  SU8 9  
SU8 CAS  CAS  C 0 1 N N N N N N -28.454 -24.010 -6.572 -3.598 0.891  -0.285 CAS  SU8 10 
SU8 CAT  CAT  C 0 1 N N N N N N -27.287 -24.448 -7.489 -4.806 0.237  0.387  CAT  SU8 11 
SU8 OXT  OXT  O 0 1 N Y N N N N -31.526 -24.815 -3.537 -0.704 -1.977 0.180  OXT  SU8 12 
SU8 HAK  HAK  H 0 1 N N N N N N -31.345 -26.708 -4.886 0.188  0.418  1.247  HAK  SU8 13 
SU8 HAL  HAL  H 0 1 N N N N N N -33.028 -26.068 -6.343 1.439  0.900  -1.494 HAL  SU8 14 
SU8 HALA HALA H 0 0 N N N N N N -32.031 -24.791 -7.119 1.295  2.132  -0.219 HALA SU8 15 
SU8 HOAO HOAO H 0 0 N N N N N N -31.564 -28.505 -8.324 4.625  0.689  0.308  HOAO SU8 16 
SU8 HAQ  HAQ  H 0 1 N N N N N N -29.203 -27.061 -5.335 -1.113 2.008  -0.199 HAQ  SU8 17 
SU8 HAQA HAQA H 0 0 N N N N N N -29.397 -26.264 -6.933 -1.148 0.766  -1.474 HAQA SU8 18 
SU8 HAR  HAR  H 0 1 N N N N N N -28.965 -24.496 -4.509 -2.301 -0.790 0.075  HAR  SU8 19 
SU8 HARA HARA H 0 0 N N N N N N -27.564 -25.413 -5.159 -2.265 0.452  1.349  HARA SU8 20 
SU8 HAS  HAS  H 0 1 N N N N N N -29.394 -24.013 -7.143 -3.608 1.963  -0.086 HAS  SU8 21 
SU8 HASA HASA H 0 0 N N N N N N -28.262 -22.998 -6.187 -3.644 0.721  -1.360 HASA SU8 22 
SU8 HAT  HAT  H 0 1 N N N N N N -27.201 -23.749 -8.334 -4.796 -0.835 0.188  HAT  SU8 23 
SU8 HATA HATA H 0 0 N N N N N N -26.349 -24.446 -6.915 -4.761 0.407  1.463  HATA SU8 24 
SU8 HATB HATB H 0 0 N N N N N N -27.481 -25.461 -7.870 -5.723 0.671  -0.011 HATB SU8 25 
SU8 HOXT HOXT H 0 0 N N N N N N -31.699 -23.985 -3.108 -0.615 -2.902 -0.089 HOXT SU8 26 
# 
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 
SU8 CAK CAJ  SING N N 1  
SU8 OAM CAJ  DOUB N N 2  
SU8 CAJ OXT  SING N N 3  
SU8 CAL CAK  SING N N 4  
SU8 CAQ CAK  SING N N 5  
SU8 CAK HAK  SING N N 6  
SU8 CAN CAL  SING N N 7  
SU8 CAL HAL  SING N N 8  
SU8 CAL HALA SING N N 9  
SU8 OAP CAN  DOUB N N 10 
SU8 CAN OAO  SING N N 11 
SU8 OAO HOAO SING N N 12 
SU8 CAQ CAR  SING N N 13 
SU8 CAQ HAQ  SING N N 14 
SU8 CAQ HAQA SING N N 15 
SU8 CAS CAR  SING N N 16 
SU8 CAR HAR  SING N N 17 
SU8 CAR HARA SING N N 18 
SU8 CAT CAS  SING N N 19 
SU8 CAS HAS  SING N N 20 
SU8 CAS HASA SING N N 21 
SU8 CAT HAT  SING N N 22 
SU8 CAT HATA SING N N 23 
SU8 CAT HATB SING N N 24 
SU8 OXT HOXT SING N N 25 
# 
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 
SU8 SMILES           ACDLabs              12.01 "O=C(O)C(CC(=O)O)CCCC"                                                                   
SU8 InChI            InChI                1.03  "InChI=1S/C8H14O4/c1-2-3-4-6(8(11)12)5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)/t6-/m1/s1" 
SU8 InChIKey         InChI                1.03  WOPLHDNLGYOSPG-ZCFIWIBFSA-N                                                              
SU8 SMILES_CANONICAL CACTVS               3.385 "CCCC[C@H](CC(O)=O)C(O)=O"                                                               
SU8 SMILES           CACTVS               3.385 "CCCC[CH](CC(O)=O)C(O)=O"                                                                
SU8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCC[C@H](CC(=O)O)C(=O)O"                                                               
SU8 SMILES           "OpenEye OEToolkits" 1.7.6 "CCCCC(CC(=O)O)C(=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 
SU8 "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-2-butylbutanedioic acid" 
SU8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-butylbutanedioic 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 
SU8 "Create component" 2014-07-25 EBI  
SU8 "Initial release"  2014-08-20 RCSB 
SU8 "Modify synonyms"  2020-06-05 PDBE 
SU8 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      SU8 
_pdbx_chem_comp_synonyms.name         "(2R)-2-butylsuccinic acid" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            SU8 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               CAJ 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
