data_W2L
# 
_chem_comp.id                                    W2L 
_chem_comp.name                                  "(4~{S},6~{S})-4,6-dimethyloctanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H20 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-07-05 
_chem_comp.pdbx_modified_date                    2023-07-07 
_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                        172.265 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W2L 
_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        8ABS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
W2L CAA C1  C 0 1 N N N 11.290 -4.729 16.348 5.140  0.125  0.181  CAA W2L 1  
W2L CAB C2  C 0 1 N N N 11.748 -5.595 17.435 3.813  0.887  0.222  CAB W2L 2  
W2L CAC C3  C 0 1 N N S 11.397 -5.016 18.825 2.658  -0.089 -0.009 CAC W2L 3  
W2L CAD C4  C 0 1 N N N 9.961  -4.628 19.006 2.751  -0.664 -1.423 CAD W2L 4  
W2L CAE C5  C 0 1 N N N 12.149 -3.682 19.008 1.327  0.649  0.156  CAE W2L 5  
W2L CAF C6  C 0 1 N N S 12.942 -3.728 20.303 0.174  -0.351 0.049  CAF W2L 6  
W2L CAG C7  C 0 1 N N N 13.956 -4.769 20.019 0.240  -1.333 1.220  CAG W2L 7  
W2L CAH C8  C 0 1 N N N 13.471 -2.275 20.734 -1.158 0.401  0.088  CAH W2L 8  
W2L CAI C9  C 0 1 N N N 14.447 -1.795 19.738 -2.307 -0.583 -0.144 CAI W2L 9  
W2L CAJ C10 C 0 1 N N N 14.903 -0.442 20.353 -3.618 0.158  -0.105 CAJ W2L 10 
W2L OAK O1  O 0 1 N N N 14.915 -0.338 21.605 -4.770 -0.507 -0.285 OAK W2L 11 
W2L OAL O2  O 0 1 N N N 15.201 0.473  19.553 -3.633 1.351  0.088  OAL W2L 12 
W2L HAB H1  H 0 1 N N N 11.560 -5.179 15.381 5.146  -0.636 0.961  HAB W2L 13 
W2L HAA H2  H 0 1 N N N 10.198 -4.614 16.406 5.255  -0.351 -0.793 HAA W2L 14 
W2L HAC H3  H 0 1 N N N 11.768 -3.742 16.439 5.963  0.821  0.345  HAC W2L 15 
W2L HAD H4  H 0 1 N N N 11.270 -6.580 17.330 3.698  1.364  1.195  HAD W2L 16 
W2L HAE H5  H 0 1 N N N 12.840 -5.708 17.363 3.807  1.648  -0.558 HAE W2L 17 
W2L HAF H6  H 0 1 N N N 11.703 -5.725 19.609 2.716  -0.899 0.718  HAF W2L 18 
W2L HAI H7  H 0 1 N N N 9.813  -4.230 20.021 2.692  0.146  -2.150 HAI W2L 19 
W2L HAH H8  H 0 1 N N N 9.694  -3.858 18.267 3.698  -1.189 -1.540 HAH W2L 20 
W2L HAG H9  H 0 1 N N N 9.322  -5.512 18.862 1.927  -1.359 -1.587 HAG W2L 21 
W2L HAJ H10 H 0 1 N N N 12.835 -3.527 18.162 1.298  1.133  1.131  HAJ W2L 22 
W2L HAK H11 H 0 1 N N N 11.425 -2.855 19.049 1.230  1.401  -0.627 HAK W2L 23 
W2L HAL H12 H 0 1 N N N 12.278 -4.087 21.104 0.254  -0.899 -0.890 HAL W2L 24 
W2L HAO H13 H 0 1 N N N 14.605 -4.899 20.898 -0.582 -2.045 1.144  HAO W2L 25 
W2L HAN H14 H 0 1 N N N 13.452 -5.720 19.793 1.188  -1.869 1.192  HAN W2L 26 
W2L HAM H15 H 0 1 N N N 14.565 -4.462 19.156 0.159  -0.785 2.159  HAM W2L 27 
W2L HAP H16 H 0 1 N N N 13.954 -2.338 21.720 -1.278 0.877  1.061  HAP W2L 28 
W2L HAQ H17 H 0 1 N N N 12.623 -1.576 20.784 -1.169 1.162  -0.692 HAQ W2L 29 
W2L HAS H18 H 0 1 N N N 13.975 -1.648 18.755 -2.187 -1.059 -1.117 HAS W2L 30 
W2L HAR H19 H 0 1 N N N 15.291 -2.493 19.638 -2.296 -1.344 0.637  HAR W2L 31 
W2L H1  H20 H 0 1 N N N 15.185 0.540  21.848 -5.586 0.011  -0.252 H1  W2L 32 
# 
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 
W2L CAA CAB SING N N 1  
W2L CAB CAC SING N N 2  
W2L CAC CAD SING N N 3  
W2L CAC CAE SING N N 4  
W2L CAE CAF SING N N 5  
W2L OAL CAJ DOUB N N 6  
W2L CAI CAJ SING N N 7  
W2L CAI CAH SING N N 8  
W2L CAG CAF SING N N 9  
W2L CAF CAH SING N N 10 
W2L CAJ OAK SING N N 11 
W2L CAA HAB SING N N 12 
W2L CAA HAA SING N N 13 
W2L CAA HAC SING N N 14 
W2L CAB HAD SING N N 15 
W2L CAB HAE SING N N 16 
W2L CAC HAF SING N N 17 
W2L CAD HAI SING N N 18 
W2L CAD HAH SING N N 19 
W2L CAD HAG SING N N 20 
W2L CAE HAJ SING N N 21 
W2L CAE HAK SING N N 22 
W2L CAF HAL SING N N 23 
W2L CAG HAO SING N N 24 
W2L CAG HAN SING N N 25 
W2L CAG HAM SING N N 26 
W2L CAH HAP SING N N 27 
W2L CAH HAQ SING N N 28 
W2L CAI HAS SING N N 29 
W2L CAI HAR SING N N 30 
W2L OAK H1  SING N N 31 
# 
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 
W2L InChI            InChI                1.06  "InChI=1S/C10H20O2/c1-4-8(2)7-9(3)5-6-10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)/t8-,9-/m0/s1" 
W2L InChIKey         InChI                1.06  LMFRDZYWEWGVPW-IUCAKERBSA-N                                                              
W2L SMILES_CANONICAL CACTVS               3.385 "CC[C@H](C)C[C@@H](C)CCC(O)=O"                                                           
W2L SMILES           CACTVS               3.385 "CC[CH](C)C[CH](C)CCC(O)=O"                                                              
W2L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](C)C[C@@H](C)CCC(=O)O"                                                           
W2L SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C)CC(C)CCC(=O)O"                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           W2L 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(4~{S},6~{S})-4,6-dimethyloctanoic 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 
W2L "Create component"  2022-07-05 PDBE 
W2L "Modify descriptor" 2022-08-22 RCSB 
W2L "Initial release"   2023-07-12 RCSB 
# 
