data_MDX
# 
_chem_comp.id                                    MDX 
_chem_comp.name                                  "11-MERCAPTOUNDECANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H22 O2 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                        218.356 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MDX 
_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 
MDX O1   O1   O 0 1 N N N 28.427 48.479 21.756 -6.388 -1.273 -0.000 O1   MDX 1  
MDX C11  C11  C 0 1 N N N 27.297 48.996 21.628 -6.440 -0.066 -0.001 C11  MDX 2  
MDX O2   O2   O 0 1 N N N 26.853 49.969 22.272 -7.630 0.555  0.004  O2   MDX 3  
MDX C10  C10  C 0 1 N N N 26.380 48.385 20.585 -5.169 0.743  -0.002 C10  MDX 4  
MDX C9   C9   C 0 1 N N N 25.817 47.080 21.107 -3.964 -0.200 -0.001 C9   MDX 5  
MDX C8   C8   C 0 1 N N N 24.827 46.512 20.107 -2.673 0.621  -0.001 C8   MDX 6  
MDX C7   C7   C 0 1 N N N 23.435 47.039 20.415 -1.469 -0.322 -0.000 C7   MDX 7  
MDX C6   C6   C 0 1 N N N 22.616 45.978 21.136 -0.178 0.499  -0.001 C6   MDX 8  
MDX C5   C5   C 0 1 N N N 21.996 44.980 20.160 1.027  -0.444 -0.000 C5   MDX 9  
MDX C4   C4   C 0 1 N N N 20.916 45.621 19.299 2.318  0.377  -0.000 C4   MDX 10 
MDX C3   C3   C 0 1 N N N 21.231 45.413 17.821 3.522  -0.567 0.000  C3   MDX 11 
MDX C2   C2   C 0 1 N N N 20.684 44.068 17.352 4.813  0.255  0.000  C2   MDX 12 
MDX C1   C1   C 0 1 N N N 19.185 44.023 17.581 6.018  -0.689 0.001  C1   MDX 13 
MDX S1   S1   S 0 1 N N N 18.452 42.363 17.419 7.548  0.285  0.000  S1   MDX 14 
MDX HO2  HO2  H 0 1 N N N 27.511 50.268 22.888 -8.418 -0.006 0.008  HO2  MDX 15 
MDX H101 1H10 H 0 0 N N N 25.555 49.080 20.371 -5.138 1.371  -0.892 H101 MDX 16 
MDX H102 2H10 H 0 0 N N N 26.950 48.195 19.663 -5.138 1.372  0.888  H102 MDX 17 
MDX H91  1H9  H 0 1 N N N 26.637 46.362 21.256 -3.995 -0.828 0.890  H91  MDX 18 
MDX H92  2H9  H 0 1 N N N 25.305 47.261 22.063 -3.995 -0.829 -0.890 H92  MDX 19 
MDX H81  1H8  H 0 1 N N N 25.117 46.816 19.091 -2.642 1.249  -0.892 H81  MDX 20 
MDX H82  2H8  H 0 1 N N N 24.826 45.414 20.176 -2.642 1.250  0.888  H82  MDX 21 
MDX H71  1H7  H 0 1 N N N 23.519 47.929 21.056 -1.500 -0.950 0.890  H71  MDX 22 
MDX H72  2H7  H 0 1 N N N 22.933 47.299 19.471 -1.499 -0.951 -0.890 H72  MDX 23 
MDX H61  1H6  H 0 1 N N N 23.275 45.432 21.827 -0.147 1.127  -0.891 H61  MDX 24 
MDX H62  2H6  H 0 1 N N N 21.801 46.482 21.676 -0.147 1.128  0.889  H62  MDX 25 
MDX H51  1H5  H 0 1 N N N 22.788 44.594 19.501 0.996  -1.072 0.890  H51  MDX 26 
MDX H52  2H5  H 0 1 N N N 21.531 44.173 20.746 0.996  -1.074 -0.890 H52  MDX 27 
MDX H41  1H4  H 0 1 N N N 19.945 45.159 19.531 2.349  1.005  -0.891 H41  MDX 28 
MDX H42  2H4  H 0 1 N N N 20.879 46.700 19.511 2.349  1.006  0.889  H42  MDX 29 
MDX H31  1H3  H 0 1 N N N 20.766 46.219 17.234 3.491  -1.195 0.891  H31  MDX 30 
MDX H32  2H3  H 0 1 N N N 22.322 45.427 17.680 3.492  -1.196 -0.889 H32  MDX 31 
MDX H21  1H2  H 0 1 N N N 20.895 43.940 16.280 4.844  0.882  -0.890 H21  MDX 32 
MDX H22  2H2  H 0 1 N N N 21.166 43.258 17.920 4.844  0.884  0.890  H22  MDX 33 
MDX H11  1H1  H 0 1 N N N 18.988 44.381 18.602 5.987  -1.317 0.891  H11  MDX 34 
MDX H12  2H1  H 0 1 N N N 18.726 44.651 16.803 5.987  -1.318 -0.889 H12  MDX 35 
MDX HS1  HS1  H 0 1 N N N 18.277 42.087 16.161 8.507  -0.659 0.001  HS1  MDX 36 
# 
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 
MDX O1  C11  DOUB N N 1  
MDX C11 C10  SING N N 2  
MDX C11 O2   SING N N 3  
MDX O2  HO2  SING N N 4  
MDX C10 C9   SING N N 5  
MDX C10 H101 SING N N 6  
MDX C10 H102 SING N N 7  
MDX C9  C8   SING N N 8  
MDX C9  H91  SING N N 9  
MDX C9  H92  SING N N 10 
MDX C8  C7   SING N N 11 
MDX C8  H81  SING N N 12 
MDX C8  H82  SING N N 13 
MDX C7  C6   SING N N 14 
MDX C7  H71  SING N N 15 
MDX C7  H72  SING N N 16 
MDX C6  C5   SING N N 17 
MDX C6  H61  SING N N 18 
MDX C6  H62  SING N N 19 
MDX C5  C4   SING N N 20 
MDX C5  H51  SING N N 21 
MDX C5  H52  SING N N 22 
MDX C4  C3   SING N N 23 
MDX C4  H41  SING N N 24 
MDX C4  H42  SING N N 25 
MDX C3  C2   SING N N 26 
MDX C3  H31  SING N N 27 
MDX C3  H32  SING N N 28 
MDX C2  C1   SING N N 29 
MDX C2  H21  SING N N 30 
MDX C2  H22  SING N N 31 
MDX C1  S1   SING N N 32 
MDX C1  H11  SING N N 33 
MDX C1  H12  SING N N 34 
MDX S1  HS1  SING N N 35 
# 
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 
MDX SMILES           ACDLabs              10.04 O=C(O)CCCCCCCCCCS                                                                
MDX InChI            InChI                1.02b InChI=1/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)/f/h12H 
MDX InChIKey         InChI                1.02b GWOLZNVIRIHJHB-XWKXFZRBCI                                                        
MDX SMILES_CANONICAL CACTVS               3.341 OC(=O)CCCCCCCCCCS                                                                
MDX SMILES           CACTVS               3.341 OC(=O)CCCCCCCCCCS                                                                
MDX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CCCCCS)CCCCC(=O)O                                                              
MDX SMILES           "OpenEye OEToolkits" 1.5.0 C(CCCCCS)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 
MDX "SYSTEMATIC NAME" ACDLabs              10.04 "11-sulfanylundecanoic acid" 
MDX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "11-sulfanylundecanoic acid" 
# 
