data_VZZ
# 
_chem_comp.id                                    VZZ 
_chem_comp.name                                  "11-[(MERCAPTOCARBONYL)OXY]UNDECANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H22 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        262.366 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VZZ 
_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        ? 
_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 
VZZ O3   O3   O 0 1 N N N 17.656 46.064 -0.005 7.998  -1.329 0.001  O3   VZZ 1  
VZZ C12  C12  C 0 1 N N N 18.354 46.611 0.869  8.079  -0.124 0.001  C12  VZZ 2  
VZZ O4   O4   O 0 1 N N N 19.576 46.420 1.048  9.283  0.468  -0.004 O4   VZZ 3  
VZZ C11  C11  C 0 1 N N N 17.645 47.597 1.798  6.827  0.715  0.001  C11  VZZ 4  
VZZ C10  C10  C 0 1 N N N 18.493 48.847 2.052  5.600  -0.199 0.001  C10  VZZ 5  
VZZ C9   C9   C 0 1 N N N 18.890 48.964 3.524  4.329  0.652  0.001  C9   VZZ 6  
VZZ C8   C8   C 0 1 N N N 17.915 49.886 4.266  3.102  -0.262 0.001  C8   VZZ 7  
VZZ C7   C7   C 0 1 N N N 18.641 50.870 5.197  1.831  0.590  0.001  C7   VZZ 8  
VZZ C6   C6   C 0 1 N N N 18.963 50.268 6.579  0.605  -0.325 0.000  C6   VZZ 9  
VZZ C5   C5   C 0 1 N N N 17.870 49.323 7.101  -0.666 0.527  0.001  C5   VZZ 10 
VZZ C4   C4   C 0 1 N N N 18.451 47.937 7.392  -1.893 -0.388 0.000  C4   VZZ 11 
VZZ C3   C3   C 0 1 N N N 17.375 46.932 7.806  -3.164 0.464  0.000  C3   VZZ 12 
VZZ C2   C2   C 0 1 N N N 17.060 47.019 9.302  -4.391 -0.450 -0.000 C2   VZZ 13 
VZZ O2   O2   O 0 1 N N N 18.131 46.505 10.127 -5.597 0.358  -0.000 O2   VZZ 14 
VZZ C1   C1   C 0 1 N N N 17.733 46.355 11.432 -6.773 -0.299 -0.000 C1   VZZ 15 
VZZ O1   O1   O 0 1 N N N 17.266 47.307 12.064 -6.791 -1.514 -0.001 O1   VZZ 16 
VZZ S1   S1   S 0 1 N N N 17.885 44.792 12.240 -8.286 0.604  -0.000 S1   VZZ 17 
VZZ HO4  HO4  H 0 1 N N N 19.895 45.790 0.412  10.057 -0.112 -0.008 HO4  VZZ 18 
VZZ H111 1H11 H 0 0 N N N 16.697 47.902 1.331  6.811  1.344  0.891  H111 VZZ 19 
VZZ H112 2H11 H 0 0 N N N 17.472 47.097 2.762  6.811  1.344  -0.888 H112 VZZ 20 
VZZ H101 1H10 H 0 0 N N N 19.406 48.786 1.442  5.616  -0.828 -0.889 H101 VZZ 21 
VZZ H102 2H10 H 0 0 N N N 17.897 49.731 1.783  5.616  -0.829 0.891  H102 VZZ 22 
VZZ H91  1H9  H 0 1 N N N 18.866 47.966 3.986  4.313  1.281  0.891  H91  VZZ 23 
VZZ H92  2H9  H 0 1 N N N 19.903 49.387 3.589  4.313  1.282  -0.889 H92  VZZ 24 
VZZ H81  1H8  H 0 1 N N N 17.344 50.463 3.523  3.118  -0.891 -0.890 H81  VZZ 25 
VZZ H82  2H8  H 0 1 N N N 17.257 49.257 4.884  3.118  -0.892 0.890  H82  VZZ 26 
VZZ H71  1H7  H 0 1 N N N 19.587 51.163 4.719  1.815  1.218  0.891  H71  VZZ 27 
VZZ H72  2H7  H 0 1 N N N 17.971 51.728 5.358  1.816  1.219  -0.889 H72  VZZ 28 
VZZ H61  1H6  H 0 1 N N N 19.900 49.697 6.495  0.621  -0.954 -0.890 H61  VZZ 29 
VZZ H62  2H6  H 0 1 N N N 19.040 51.104 7.290  0.620  -0.954 0.890  H62  VZZ 30 
VZZ H51  1H5  H 0 1 N N N 17.448 49.738 8.028  -0.682 1.156  0.891  H51  VZZ 31 
VZZ H52  2H5  H 0 1 N N N 17.087 49.227 6.334  -0.682 1.156  -0.889 H52  VZZ 32 
VZZ H41  1H4  H 0 1 N N N 18.944 47.566 6.481  -1.877 -1.016 -0.890 H41  VZZ 33 
VZZ H42  2H4  H 0 1 N N N 19.160 48.036 8.227  -1.877 -1.017 0.890  H42  VZZ 34 
VZZ H31  1H3  H 0 1 N N N 16.457 47.145 7.239  -3.180 1.093  0.890  H31  VZZ 35 
VZZ H32  2H3  H 0 1 N N N 17.751 45.920 7.593  -3.180 1.094  -0.890 H32  VZZ 36 
VZZ H21  1H2  H 0 1 N N N 16.897 48.075 9.562  -4.375 -1.079 -0.890 H21  VZZ 37 
VZZ H22  2H2  H 0 1 N N N 16.167 46.406 9.492  -4.375 -1.080 0.890  H22  VZZ 38 
VZZ HS1  HS1  H 0 1 N N N 17.922 43.845 11.350 -9.208 -0.463 -0.001 HS1  VZZ 39 
# 
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 
VZZ O3  C12  DOUB N N 1  
VZZ C12 O4   SING N N 2  
VZZ C12 C11  SING N N 3  
VZZ O4  HO4  SING N N 4  
VZZ C11 C10  SING N N 5  
VZZ C11 H111 SING N N 6  
VZZ C11 H112 SING N N 7  
VZZ C10 C9   SING N N 8  
VZZ C10 H101 SING N N 9  
VZZ C10 H102 SING N N 10 
VZZ C9  C8   SING N N 11 
VZZ C9  H91  SING N N 12 
VZZ C9  H92  SING N N 13 
VZZ C8  C7   SING N N 14 
VZZ C8  H81  SING N N 15 
VZZ C8  H82  SING N N 16 
VZZ C7  C6   SING N N 17 
VZZ C7  H71  SING N N 18 
VZZ C7  H72  SING N N 19 
VZZ C6  C5   SING N N 20 
VZZ C6  H61  SING N N 21 
VZZ C6  H62  SING N N 22 
VZZ C5  C4   SING N N 23 
VZZ C5  H51  SING N N 24 
VZZ C5  H52  SING N N 25 
VZZ C4  C3   SING N N 26 
VZZ C4  H41  SING N N 27 
VZZ C4  H42  SING N N 28 
VZZ C3  C2   SING N N 29 
VZZ C3  H31  SING N N 30 
VZZ C3  H32  SING N N 31 
VZZ C2  O2   SING N N 32 
VZZ C2  H21  SING N N 33 
VZZ C2  H22  SING N N 34 
VZZ O2  C1   SING N N 35 
VZZ C1  O1   DOUB N N 36 
VZZ C1  S1   SING N N 37 
VZZ S1  HS1  SING N N 38 
# 
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 
VZZ SMILES           ACDLabs              10.04 O=C(OCCCCCCCCCCC(=O)O)S                                                                           
VZZ InChI            InChI                1.02b InChI=1/C12H22O4S/c13-11(14)9-7-5-3-1-2-4-6-8-10-16-12(15)17/h1-10H2,(H,13,14)(H,15,17)/f/h13,17H 
VZZ InChIKey         InChI                1.02b XSZQJZYGKSSUAF-DXIHCBRPCG                                                                         
VZZ SMILES_CANONICAL CACTVS               3.341 OC(=O)CCCCCCCCCCOC(S)=O                                                                           
VZZ SMILES           CACTVS               3.341 OC(=O)CCCCCCCCCCOC(S)=O                                                                           
VZZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CCCCCOC(=O)S)CCCCC(=O)O                                                                         
VZZ SMILES           "OpenEye OEToolkits" 1.5.0 C(CCCCCOC(=O)S)CCCCC(=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 
VZZ "SYSTEMATIC NAME" ACDLabs              10.04 "11-[(sulfanylcarbonyl)oxy]undecanoic acid" 
VZZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "11-sulfanylcarbonyloxyundecanoic acid"     
# 
